1-Propanol

Athanor · official

C₃H₈O · 60.1 g/mol

IUPAC name: propan-1-ol

Also called n-propanol, propyl alcohol

Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Causes serious eye damage · May cause drowsiness or dizziness

Names and identifiers

IUPAC name: propan-1-ol
Synonyms: n-propanol, propyl alcohol, propanol
+ 36 more
Propyl alcohol, Propan-1-ol, n-Propyl alcohol, ethylcarbinol, optal, osmosol extra, Propylic alcohol, Propanol-1, 1-Propyl alcohol, n-Propan-1-ol, Propanole, Propanolen, Alcohol, propyl, Propanoli, Ethyl carbinol, Alcool propilico, Alcool propylique, Propylowy alkohol, n-Propyl alkohol, Albacol, FEMA No. 2928, Propyl alcohol, normal, FEMA Number 2928, DTXSID2021739, NSC-30300, EPA Pesticide Chemical Code 047502, AI3-16115, 96F264O9SV, UN 1274, DTXCID001739, CHEBI:28831, RefChem:6601, 200-746-9, 1-hydroxypropane, 1-PROPONOL, propane-1-ol
Molecular formula: C₃H₈O
Empirical formula: C₃H₈O
Molecular weight: 60.1 g/mol
Exact mass: 60.05751
CAS number: 71-23-8
PubChem CID: 1031
Canonical SMILES: CCCO
Isomeric SMILES: CCCO
InChI: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChIKey: BDERNNFJNOPAEC-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
– N-propanol appears as a clear colorless liquid with a sharp musty odor like rubbing alcohol. Flash point 53-77 °F. Autoignites at 700 °F. Vapors are heavier than air and mildly irritate the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, rubbing alcohols, soaps, window cleaners, acetone and other chemicals and products. [1] CAMEO Chemicals
– Liquid; CBI [2] EPA Chemical Data Reporting (CDR)
– CLEAR COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with a mild, alcohol-like odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with a mild, alcohol-like odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless liquid. [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 932
Odor: Similar to ethanol[6]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
–shown Similar to ethanol [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 932
– Odor perception threshold: <0.07-100 mg/cu-m; odor recognition threshold: 0.32-150 mg/cu m [6] Hazardous Substances Data Bank (HSDB)cites WHO; Environmental Health Criteria 102, 1-Propanol. Geneva, Switzerland: World Health Organization (WHO), International Program on Chemical Safety. pp. 1-57 (1990)
Melting point: -126.2 °C (-195.2 °F, USCG 1999)[1]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−126.2 °Cshown -195.2 °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.
−127 °C -127 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−127 °C -196 °F [4] Occupational Safety and Health Administration (OSHA)
−127 °C -127 °C [7] PAC Chemical Database, U.S. Department of Energy
−127 °C -196 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 97.19 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
97 °C 207 °F at 760 mmHg (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.
97 °C 97 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
97 °C 207 °F [4] Occupational Safety and Health Administration (OSHA)
97.2 °Cshown 97.19 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
97 °C 207 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.8044 @25 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 0.803 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): 0.8 (20 °C) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.81 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.8044 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 0.81 [5] The National Institute for Occupational Safety and Health (NIOSH)
14 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Solubility in water: Solubility in water: miscible[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– Miscible (NIOSH, 2024) [1] CAMEO Chemicals
– MISCIBLE WITH PROPYLENE GLYCOL [6] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 493
– For more Solubility (Complete) data for N-PROPANOL (6 total), please visit the HSDB record page. [6] Hazardous Substances Data Bank (HSDB)
–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: 0.25[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow= 0.25 [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. 7
–shown 0.25 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 16.10[6]
Vapor pressure: 21.0 mmHg @ 25 °C[6]
3 values
Sources disagree; from Hazardous Substances Data Bank (HSDB), the most authoritative.
Value As written Source
21 mmHgshown 21.0 mm Hg @ 25 °C [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., p. 194
15 mmHg Vapor pressure, kPa at 20 °C: 2.0 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
10 mmHg 10 [mm Hg] @14.7 °C [7] PAC Chemical Database, U.S. Department of Energy
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: 23 °C, 74 °F (closed cup)[6]
6 values
3 of 5 sources agree on it (most common value).
Value As written Source
25 °C 77 °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.
23 °Cshown 23 °C, 74 °F (closed cup) [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-81
22 °C 22 °C (open cup) [6] Hazardous Substances Data Bank (HSDB)cites ITII. Toxic and Hazarous Industrial Chemicals Safety Manual. Tokyo, Japan: The International Technical Information Institute, 1982., p. 446
15 °C 15 °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: 371 °C[3]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
371 °C 700 °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.
413 °C 775 °F, 412 °C [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-81
371 °Cshown 371 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 2.256 cP @ 20 °C[6]

Value	As written	Source
–	N-propanol appears as a clear colorless liquid with a sharp musty odor like rubbing alcohol. Flash point 53-77 °F. Autoignites at 700 °F. Vapors are heavier than air and mildly irritate the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, rubbing alcohols, soaps, window cleaners, acetone and other chemicals and products.	[1] CAMEO Chemicals
–	Liquid; CBI	[2] EPA Chemical Data Reporting (CDR)
–	CLEAR COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with a mild, alcohol-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with a mild, alcohol-like odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless liquid.	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 932

Value	As written	Source
–shown	Similar to ethanol	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 932
–	Odor perception threshold: <0.07-100 mg/cu-m; odor recognition threshold: 0.32-150 mg/cu m	[6] Hazardous Substances Data Bank (HSDB)cites WHO; Environmental Health Criteria 102, 1-Propanol. Geneva, Switzerland: World Health Organization (WHO), International Program on Chemical Safety. pp. 1-57 (1990)

Value	As written	Source
−126.2 °Cshown	-195.2 °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.
−127 °C	-127 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−127 °C	-196 °F	[4] Occupational Safety and Health Administration (OSHA)
−127 °C	-127 °C	[7] PAC Chemical Database, U.S. Department of Energy
−127 °C	-196 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
97 °C	207 °F at 760 mmHg (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.
97 °C	97 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
97 °C	207 °F	[4] Occupational Safety and Health Administration (OSHA)
97.2 °Cshown	97.19 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
97 °C	207 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.803 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): 0.8 (20 °C)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.81	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.8044 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.81	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	Miscible (NIOSH, 2024)	[1] CAMEO Chemicals
–	MISCIBLE WITH PROPYLENE GLYCOL	[6] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 493
–	For more Solubility (Complete) data for N-PROPANOL (6 total), please visit the HSDB record page.	[6] Hazardous Substances Data Bank (HSDB)
–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= 0.25	[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. 7
–shown	0.25	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
21 mmHgshown	21.0 mm Hg @ 25 °C	[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., p. 194
15 mmHg	Vapor pressure, kPa at 20 °C: 2.0	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
10 mmHg	10 [mm Hg] @14.7 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
25 °C	77 °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.
23 °Cshown	23 °C, 74 °F (closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-81
22 °C	22 °C (open cup)	[6] Hazardous Substances Data Bank (HSDB)cites ITII. Toxic and Hazarous Industrial Chemicals Safety Manual. Tokyo, Japan: The International Technical Information Institute, 1982., p. 446
15 °C	15 °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
371 °C	700 °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.
413 °C	775 °F, 412 °C	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-81
371 °Cshown	371 °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: 4
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 1
H-bond acceptors: 1
Rotatable bonds: 1
TPSA (Å²): 20.2
Formal charge: 0
XLogP3: 0.3 PubChem
Complexity: 7 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C59.96%
H13.42%
O26.62%

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: 0.39 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.39 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.96 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 60.1
log P ≤ 5 (Crippen): 0.39
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
Corrosive
Harmful or irritant

NFPA 704[6]

H225Highly Flammable liquid and vapor
H318Causes serious eye damage
H336May cause drowsiness or dizziness

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, 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, H318, H336
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 3950) of reports.
[9] European Chemicals Agency (ECHA) · 3,950 reports · DangerH302

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 200 ppm (500 mg/m³)[4]
PEL: TWA 200 ppm (500 mg/m3) See Appendix G[5]
REL-STEL (Short Term Exposure Limit): 250 ppm (625 mg/m³)[4]
REL: TWA 200 ppm (500 mg/m3) ST 250 ppm (625 mg/m3) [skin][5]
TLV: 100 ppm as TWA; A4 (not classifiable as a human carcinogen)[3]
IDLH: 800 ppm (NIOSH, 2024)[1]

First aid

Excerpt from NIOSH Pocket Guide for n-Propyl alcohol: 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 - If this chemical contacts the skin, flush the contaminated skin with water. Where there is evidence of skin irritation, get medical attention. Breathing: Respiratory support - If a person breathes large amounts of this chemical, move the exposed person to fresh air at once.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[10]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[10]
(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 - If this chemical contacts the skin, flush the contaminated skin with water. Where there is evidence of skin irritation, get medical attention. Breathing: Respiratory support Swallow: Medical attention immediately - If this chemical has been swallowed, get medical attention immediately.[5]

Storage

Separated from strong oxidants and strong acids. Well closed. Fireproof. Cool. Ventilation along the floor.[3]
Keep containers closed, store in cool, well ventilated place away from ignition sources.[6]

Incompatibilities

Ignition occurs when potassium tert-butoxide reacts with ... N-propanol ...[6]
Contact with strong oxidizers may cause fires and explosions.[6]
Strong oxidizers.[6]
The vapor mixes well with air; explosive mixtures are easily formed. Reacts with strong oxidants (perchlorates, nitrates).[6]

Safety data sheets on the supplier’s page: LGC Standards, Thermo Fisher Scientific, Shenghe Chemical.

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]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[11]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[12]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[13]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[14]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[15]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[16]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.