tert-Butanol

Athanor · official

C₄H₁₀O · 74.12 g/mol

IUPAC name: 2-methylpropan-2-ol

Also called t-BuOH, tert-butyl alcohol, trimethylcarbinol

Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Causes serious eye irritation · Harmful if inhaled · May cause respiratory irritation

Names and identifiers

IUPAC name: 2-methylpropan-2-ol
Synonyms: t-BuOH, tert-butyl alcohol, trimethylcarbinol
+ 37 more
tert-Butyl alcohol, 2-Methylpropan-2-ol, 2-Methyl-2-propanol, t-Butanol, T-BUTYL ALCOHOL, 1,1-Dimethylethanol, Trimethylcarbinol, t-Butyl hydroxide, Trimethyl carbinol, Trimethyl methanol, Tertiary-Butyl Alcohol, Trimethylmethanol, Butanol tertiaire, 2-Propanol, 2-methyl-, Arconol, Alcool butylique tertiaire, tertiary butanol, Methanol, trimethyl-, tertiary Butyl Alcohol, tert Butanol, t-Butyl alchohol, tert Butyl Alcohol, NCI-C55367, Alcohol, tert-Butyl, t-Butylalkohol, MD83SFE959, DTXSID8020204, CHEBI:45895, t Butanol, Alcohol, tertiary-Butyl, RefChem:188197, DTXCID40204, 200-889-7, tert-butylalcohol, tert- butyl alcohol, Dimethylethanol, tertiary-Butanol
Molecular formula: C₄H₁₀O
Empirical formula: C₄H₁₀O
Molecular weight: 74.12 g/mol
Exact mass: 74.07316
CAS number: 75-65-0
PubChem CID: 6386
Canonical SMILES: CC(C)(C)O
Isomeric SMILES: CC(C)(C)O
InChI: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid or rhombic prisms or plates[6]
8 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Tert-butyl alcohol is a colorless oily liquid with a sharp alcohol odor. Floats and mixes with water. Produces irritating vapor. Freezing point is 78 °F. (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– Liquid; Other Solid; Wet Solid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID OR CRYSTALLINE POWDER WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless solid or liquid (above 77 °F) with a camphor-like odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless solid or liquid (above 77 °F) with a camphor-like odor. [Note: Often used in aqueous solutions.] [5] The National Institute for Occupational Safety and Health (NIOSH)
– A colorless liquid, which forms rhombic crystals melting at 25 to 25.5 °C [6] Hazardous Substances Data Bank (HSDB)cites Snyder, R. (ed.). Ethel Browning's Toxicity and Metabolism of Industrial Solvents. Second Edition. Volume 3 Alcohols and Esters. New York, NY: Elsevier, 1992., p. 65
–shown Colorless liquid or rhombic prisms or plates [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. V2: 602
– Colorless liquid or solid (above 77 °F) [Note: Often used in aqueous solutions]. [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg
Odor: Camphor-like odor[6]
Melting point: 25.5 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
25.5 °C 77.9 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
25 °C 25 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
26 °C 78 °F [4] Occupational Safety and Health Administration (OSHA)
25.5 °Cshown 25.5 °C [7] PAC Chemical Database, U.S. Department of Energy
26 °C 78 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 82.8 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
82 °C 180 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
83 °C 83 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
82 °C 180 °F [4] Occupational Safety and Health Administration (OSHA)
82.8 °Cshown 82.8 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
82 °C 180 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.781 @25 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 0.78 at 78.8 °F (USCG, 1999) - Less dense than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– Relative density (water = 1): 0.8 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.78 at 78.8 °F [4] Occupational Safety and Health Administration (OSHA)
–shown 0.781 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 0.79 (Solid) [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water: miscible[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– greater than or equal to 100 mg/mL at 70 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– In water, 1X10+6 mg/L at 25 °C /Miscible/ [6] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
–shown Solubility in water: miscible [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Miscible [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 0.3[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
– log Kow = 0.35 [6] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 10
–shown 0.3 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 19.20[6]
Vapor pressure: 40.7 mmHg at 25 °C[6]
7 values
2 of 5 sources agree on it (most common value).
Value As written Source
31 mmHg 31 mmHg at 68 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
42 mmHg 42 mmHg at 77 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
56 mmHg 56 mmHg at 86 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
40.7 mmHgshown 40.7 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
31 mmHg Vapor pressure, kPa at 20 °C: 4.1 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
42 mmHg 42 mmHg at 77 °F [4] Occupational Safety and Health Administration (OSHA)
40 mmHg 40 [mm Hg] @24.5 °C [7] PAC Chemical Database, U.S. Department of Energy
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Flash point: 11 °C c.c.[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
11 °C 52 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
11 °C 52 °F (11 °C) (Closed cup) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-23
11 °Cshown 11 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
11 °C 52 °F [4] Occupational Safety and Health Administration (OSHA)
11 °C 52 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 470 °C[3]
3 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
480 °C 896 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
478 °C 892 °F (478 °C) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-23
470 °Cshown 470 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Tert-butyl alcohol is a colorless oily liquid with a sharp alcohol odor. Floats and mixes with water. Produces irritating vapor. Freezing point is 78 °F. (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	Liquid; Other Solid; Wet Solid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID OR CRYSTALLINE POWDER WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless solid or liquid (above 77 °F) with a camphor-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless solid or liquid (above 77 °F) with a camphor-like odor. [Note: Often used in aqueous solutions.]	[5] The National Institute for Occupational Safety and Health (NIOSH)
–	A colorless liquid, which forms rhombic crystals melting at 25 to 25.5 °C	[6] Hazardous Substances Data Bank (HSDB)cites Snyder, R. (ed.). Ethel Browning's Toxicity and Metabolism of Industrial Solvents. Second Edition. Volume 3 Alcohols and Esters. New York, NY: Elsevier, 1992., p. 65
–shown	Colorless liquid or rhombic prisms or plates	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. V2: 602
–	Colorless liquid or solid (above 77 °F) [Note: Often used in aqueous solutions].	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg

Value	As written	Source
25.5 °C	77.9 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
25 °C	25 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
26 °C	78 °F	[4] Occupational Safety and Health Administration (OSHA)
25.5 °Cshown	25.5 °C	[7] PAC Chemical Database, U.S. Department of Energy
26 °C	78 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
82 °C	180 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
83 °C	83 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
82 °C	180 °F	[4] Occupational Safety and Health Administration (OSHA)
82.8 °Cshown	82.8 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
82 °C	180 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.78 at 78.8 °F (USCG, 1999) - Less dense than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	Relative density (water = 1): 0.8	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.78 at 78.8 °F	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.781 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.79 (Solid)	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	greater than or equal to 100 mg/mL at 70 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	In water, 1X10+6 mg/L at 25 °C /Miscible/	[6] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
–shown	Solubility in water: miscible	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Miscible	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = 0.35	[6] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 10
–shown	0.3	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
31 mmHg	31 mmHg at 68 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
42 mmHg	42 mmHg at 77 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
56 mmHg	56 mmHg at 86 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
40.7 mmHgshown	40.7 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
31 mmHg	Vapor pressure, kPa at 20 °C: 4.1	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
42 mmHg	42 mmHg at 77 °F	[4] Occupational Safety and Health Administration (OSHA)
40 mmHg	40 [mm Hg] @24.5 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
11 °C	52 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
11 °C	52 °F (11 °C) (Closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-23
11 °Cshown	11 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
11 °C	52 °F	[4] Occupational Safety and Health Administration (OSHA)
11 °C	52 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
480 °C	896 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
478 °C	892 °F (478 °C)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-23
470 °Cshown	470 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 5
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 1
H-bond acceptors: 1
Rotatable bonds: 0
TPSA (Å²): 20.2
Formal charge: 0
XLogP3: 0.5 PubChem
Complexity: 25 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C64.82%
H13.60%
O21.58%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 0.78 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.79 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.01 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 74.12
log P ≤ 5 (Crippen): 0.78
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [8].

Flammable
Harmful or irritant

NFPA 704[6]

H225Highly Flammable liquid and vapor
H319Causes serious eye irritation
H332Harmful if inhaled
H335May cause respiratory irritation

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, P501

View all classifications (3)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H319, H332, H335
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 3040) of reports.
[9] European Chemicals Agency (ECHA) · 3,040 reports · DangerH319, H335

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 100 ppm (300 mg/m³)[4]
PEL: TWA 100 ppm (300 mg/m3) See Appendix G[5]
REL-STEL (Short Term Exposure Limit): 150 ppm (450 mg/m³)[4]
REL: TWA 100 ppm (300 mg/m3) ST 150 ppm (450 mg/m3)[5]
TLV: 100 ppm as TWA; A4 (not classifiable as a human carcinogen).[3]
IDLH: 1600 ppm (NIOSH, 2024)[1]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Water flush promptly - If this chemical contacts the skin, flush the contaminated skin with water promptly. If this chemical penetrates the clothing, immediately remove the clothing and flush the skin with water promptly.[5]
Fresh air, rest. Refer for medical attention.[3]
Remove contaminated clothes. Rinse skin with plenty of water or shower.[3]

Storage

Fireproof. Separated from strong oxidants and strong acids.[3]
Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.[6]

Incompatibilities

Incompatible with oxidizing materials, H2O2.[6]
The preparation of di tertiary butyl peroxide by addn of tertiary butyl alcohol to mixture of hydrogen peroxide and sulfuric acid (2 to 1 wt ratio of 78% sulfuric acid to 50% hydrogen peroxide) has resulted in severe explosions particularly during early stages of large batches.[6]
Contact of a potassium sodium alloy with tert-butanol caused ignition.[6]
Strong mineral acids can cause decomposition to flammable isobutylene gas.[6]

Safety data sheets on the supplier’s page: SynHet - Synthetic Heterocycles, MP Biomedicals, Chem-Impex.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[6]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[7]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[8]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[9]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[10]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[12]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[13]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[14]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[15]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.