Butyl acetate

Athanor · official

C₆H₁₂O₂ · 116.16 g/mol

Also called n-butyl acetate, banana solvent

Reagents Solvents

Open in Athanor

Drawn from its SMILES with RDKit

WarningFlammable liquid and vapor · May cause drowsiness or dizziness

Names and identifiers

IUPAC name: butyl acetate
Synonyms: n-butyl acetate, banana solvent, N-BUTYL ACETATE
+ 37 more
Acetic acid, butyl ester, Butyl ethanoate, 1-Butyl acetate, Acetic Acid Butyl Ester, n-Butyl ethanoate, Butylacetat, Acetate de butyle, Acetic acid n-butyl ester, Butylacetaten, 1-acetoxybutane, Octan n-butylu, Butyle (acetate de), Butylester kyseliny octove, Butile (acetati di), DTXSID3021982, NSC-9298, Acetic acid, n-butyl ester, DTXCID101982, 464P5N1905, FEMA NO. 2174, CHEBI:31328, RefChem:122222, 204-658-1, n-Butylacetate, 1-Butylacetate, Butyl ester of acetic acid, NSC 9298, MFCD00009445, Butile(acetati di), 1-Butanol, acetate, Acetic acid-n-Butyl Ester, CH3COO(CH2)3CH3, n-Butyl acetate, HPLC Grade, n-Butyl acetate, ACS reagent, Butyl acetate, n-, Butylacetat [German], Butylacetaten [Dutch]
Molecular formula: C₆H₁₂O₂
Empirical formula: C₃H₆O
Molecular weight: 116.16 g/mol
Exact mass: 116.08373
CAS number: 123-86-4
PubChem CID: 31272
Canonical SMILES: CCCCOC(=O)C
Isomeric SMILES: CCCCOC(=O)C
InChI: InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChIKey: DKPFZGUDAPQIHT-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Butyl acetate appears as a clear colorless liquid with a fruity odor. Flash point 72 - 88 °F. Density 7.4 lb / gal (less than water). Hence floats on water. Vapors heavier than air. [1] CAMEO Chemicals
– CBI; Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with a fruity odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with a fruity odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless liquid [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: Sweet[6]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Strong fruity odor [6] Hazardous Substances Data Bank (HSDB)cites Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 6th ed.Boca Raton, FL 2010, p. 188
–shown Sweet [6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. V1: 370
– Fruity odor [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
Melting point: -77.9 °C (-108.2 °F, NTP 1992)[1]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−77.9 °Cshown -108.2 °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.
−78 °C -78 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−77 °C -107 °F [4] Occupational Safety and Health Administration (OSHA)
−77 °C -77 °C [7] PAC Chemical Database, U.S. Department of Energy
−77 °C -107 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 126.5 °C (259.7 °F) at 760 mmHg (NTP, 1992)[1]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
126.5 °Cshown 259.7 °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.
126 °C 126 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
126 °C 258 °F [4] Occupational Safety and Health Administration (OSHA)
126 °C 126 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
126 °C 258 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.875 at 20 °C (68 °F) (USCG, 1999) - Less dense than water[1]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
–shown 0.875 at 68 °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): 0.88 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.88 [4] Occupational Safety and Health Administration (OSHA)
– 0.88 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 0.88 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water, g/100ml at 20 °C: 0.7[3]
7 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 1 to 5 mg/mL at 68 °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, 8.33X10+3 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 304
– In water, 6,700 ppm at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Tewari YB et al; J Chem Eng Data 27: 451 (1982)
– In water, 14,000 mg/L at 20 °C; 5,000 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. V1: 370
– For more Solubility (Complete) data for n-Butyl acetate (7 total), please visit the HSDB record page. [6] Hazardous Substances Data Bank (HSDB)
–shown Solubility in water, g/100ml at 20 °C: 0.7 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 1.82[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 1.78 [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. 26
–shown 1.82 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 11.5 mmHg at 25 °C (ext)[6]
4 values
2 of 4 sources agree on it (most common value).
Value As written Source
10 mmHg 10 mmHg at 68 °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.
11.5 mmHgshown 11.5 mm Hg at 25 °C /ext/ [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.
9 mmHg Vapor pressure, kPa at 20 °C: 1.2 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
11.5 mmHg 11.5 [mm Hg] @25 °C [7] PAC Chemical Database, U.S. Department of Energy
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: 22 °C c.c.[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
22 °C 72 °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.
22 °C 72 °F (22 °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
22 °Cshown 22 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
22 °C 72 °F [4] Occupational Safety and Health Administration (OSHA)
22 °C 72 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 420 °C[3]
3 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
404 °C 760 °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.
425 °C 797 °F (425 °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
420 °Cshown 420 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Butyl acetate appears as a clear colorless liquid with a fruity odor. Flash point 72 - 88 °F. Density 7.4 lb / gal (less than water). Hence floats on water. Vapors heavier than air.	[1] CAMEO Chemicals
–	CBI; Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with a fruity odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with a fruity odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless liquid	[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
–	Strong fruity odor	[6] Hazardous Substances Data Bank (HSDB)cites Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 6th ed.Boca Raton, FL 2010, p. 188
–shown	Sweet	[6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. V1: 370
–	Fruity odor	[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
−77.9 °Cshown	-108.2 °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.
−78 °C	-78 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−77 °C	-107 °F	[4] Occupational Safety and Health Administration (OSHA)
−77 °C	-77 °C	[7] PAC Chemical Database, U.S. Department of Energy
−77 °C	-107 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
126.5 °Cshown	259.7 °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.
126 °C	126 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
126 °C	258 °F	[4] Occupational Safety and Health Administration (OSHA)
126 °C	126 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
126 °C	258 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	0.875 at 68 °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): 0.88	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.88	[4] Occupational Safety and Health Administration (OSHA)
–	0.88 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.88	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	1 to 5 mg/mL at 68 °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, 8.33X10+3 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 304
–	In water, 6,700 ppm at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Tewari YB et al; J Chem Eng Data 27: 451 (1982)
–	In water, 14,000 mg/L at 20 °C; 5,000 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. V1: 370
–	For more Solubility (Complete) data for n-Butyl acetate (7 total), please visit the HSDB record page.	[6] Hazardous Substances Data Bank (HSDB)
–shown	Solubility in water, g/100ml at 20 °C: 0.7	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = 1.78	[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. 26
–shown	1.82	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
10 mmHg	10 mmHg at 68 °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.
11.5 mmHgshown	11.5 mm Hg at 25 °C /ext/	[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.
9 mmHg	Vapor pressure, kPa at 20 °C: 1.2	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
11.5 mmHg	11.5 [mm Hg] @25 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
22 °C	72 °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.
22 °C	72 °F (22 °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
22 °Cshown	22 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
22 °C	72 °F	[4] Occupational Safety and Health Administration (OSHA)
22 °C	72 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
404 °C	760 °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.
425 °C	797 °F (425 °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
420 °Cshown	420 °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: 8
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.83
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 3 computed here · PubChem 4
TPSA (Å²): 26.3
Formal charge: 0
XLogP3: 1.8 PubChem
Complexity: 68 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

C62.04%
H10.41%
O27.55%

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: 1.35 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.21 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.65 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 116.16
log P ≤ 5 (Crippen): 1.35
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

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

Warning

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

Flammable
Harmful or irritant

NFPA 704[6]

H226Flammable liquid and vapor
H336May cause drowsiness or dizziness

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P319, P370+P378, P403+P233, P403+P235, P405, P501

View all classifications (4)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH226, H336
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.3% (12 of 4374) of reports.
[9] European Chemicals Agency (ECHA) · 4,374 reports · WarningH226, H336
[6] Hazardous Substances Data Bank (HSDB) · WarningH226, H336, H402

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 150 ppm (710 mg/m³)[4]
PEL: TWA 150 ppm (710 mg/m3) See Appendix G[5]
REL-STEL (Short Term Exposure Limit): 200 ppm (950 mg/m³)[4]
REL: TWA 150 ppm (710 mg/m3) ST 200 ppm (950 mg/m3)[5]
TLV: 50 ppm as TWA; 150 ppm as STEL.[3]
IDLH: 1700 ppm ; Based on 10% of the lower explosive limit. (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, strong bases and strong acids. Cool.[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 materials: Strong oxidizing agents, Strong reducing agents, Strong bases.[6]
Contact with nitrates, strong oxidizers, strong alkalies, and strong acids may cause fires and explosions.[6]
Ignites on contact with potassium tert-butoxide.[6]
Nitrates; strong oxidizers, alkalis & acids.[6]

Safety data sheets on the supplier’s page: CATO Research Chemicals Inc., Protheragen, VladaChem.

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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[12]SpectraBase · 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.