1-Butanol

Athanor · official

C₄H₁₀O · 74.12 g/mol

IUPAC name: butan-1-ol

Also called n-butanol, butyl alcohol

Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerFlammable liquid and vapor · Harmful if swallowed · Causes skin irritation · Causes serious eye damage · May cause respiratory irritation · May cause drowsiness or dizziness

Names and identifiers

IUPAC name: butan-1-ol
Synonyms: n-butanol, butyl alcohol, Butan-1-ol
+ 36 more
Butyl alcohol, n-butyl alcohol, Propylcarbinol, 1-hydroxybutane, Butyl hydroxide, Methylolpropane, Propylmethanol, Butyric alcohol, Hemostyp, n-Butan-1-ol, 1-Butyl alcohol, Butanolen, Butanolo, Propyl carbinol, Alcool butylique, Butylowy alkohol, Normal primary butyl alcohol, FEMA No. 2178, RCRA waste number U031, CCS 203, Alcohol, Butyl, FEMA Number 2178, 1 Butanol, DTXSID1021740, Butyric or normal primary butyl alcohol, NSC-62782, 8PJ61P6TS3, DTXCID701740, CHEBI:28885, n-Propyl carbinol, n Butanol, n Butyl Alcohol, Alcohol, n-Butyl, RefChem:6600, 200-751-6, butanol
Molecular formula: C₄H₁₀O
Empirical formula: C₄H₁₀O
Molecular weight: 74.12 g/mol
Exact mass: 74.07316
CAS number: 71-36-3
PubChem CID: 263
Canonical SMILES: CCCCO
Isomeric SMILES: CCCCO
InChI: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKey: LRHPLDYGYMQRHN-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-butyl alcohol is a colorless liquid. Used in organic chemical synthesis, plasticizers, detergents, etc. [1] CAMEO Chemicals
– Liquid; CBI [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with a strong, characteristic, mildly alcoholic odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with a strong, characteristic, mildly alcoholic 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.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 194
Odor: Rancid, sweet[6]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Odor similar to amyl alcohol [6] Hazardous Substances Data Bank (HSDB)cites Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 5th ed.Boca Raton, FL 2005, p. 190
–shown Rancid, 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. 359
– Strong characteristic, mildly alcoholic odor [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 97-140. Washington, D.C. U.S. Government Printing Office, 1997., p. 38
Melting point: -88.6 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−89 °C -129 °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.
−90 °C -90 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−89 °C -129 °F [4] Occupational Safety and Health Administration (OSHA)
−88.6 °Cshown -88.6 °C [7] PAC Chemical Database, U.S. Department of Energy
−89 °C -129 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 117.73 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
117.7 °C 243.9 °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.
117 °C 117 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
117 °C 243 °F [4] Occupational Safety and Health Administration (OSHA)
117.7 °Cshown 117.73 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
117 °C 243 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.8095 @ 20°C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 0.81 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): 0.81 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.81 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.8095 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy
– 0.81 [5] The National Institute for Occupational Safety and Health (NIOSH)
6 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Solubility in water: Solubility in water, g/100ml at 20 °C: 7.7 (soluble)[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 9 % (NIOSH, 2024) [1] CAMEO Chemicals
– For more Solubility (Complete) data for N-BUTYL ALCOHOL (17 total), please visit the HSDB record page. [6] Hazardous Substances Data Bank (HSDB)
– In water, 68 g/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. 128
– In water, 6.32X10+4 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Tewari YG et al; J Res NBS 87: 155-8 (1982)
–shown Solubility in water, g/100ml at 20 °C: 7.7 (soluble) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 9% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 0.9[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 0.88 [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 0.9 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 16.10[6]
Vapor pressure: Vapor pressure, kPa at 20 °C: 0.67[3]
3 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
7 mmHg 7.0 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.
5 mmHgshown Vapor pressure, kPa at 20 °C: 0.67 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
7.5 mmHg 7.5 [mm Hg] @28 °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: 29 °C c.c.[3]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
29 °C 84 °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.
37 °C 98 °F, 37 °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
29 °Cshown 29 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
29 °C 84 °F [4] Occupational Safety and Health Administration (OSHA)
29 °C 84 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 343 °C (650 °F)[6]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
343 °C 650 °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.
343 °Cshown 650 °F (343 °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
345 °C 345 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: Reported, but no value passed the checks.
The value and why
2.11 mm²/s at 40 °C (could not be read; source [3])

Value	As written	Source
–	N-butyl alcohol is a colorless liquid. Used in organic chemical synthesis, plasticizers, detergents, etc.	[1] CAMEO Chemicals
–	Liquid; CBI	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with a strong, characteristic, mildly alcoholic odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with a strong, characteristic, mildly alcoholic 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.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 194

Value	As written	Source
–	Odor similar to amyl alcohol	[6] Hazardous Substances Data Bank (HSDB)cites Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 5th ed.Boca Raton, FL 2005, p. 190
–shown	Rancid, 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. 359
–	Strong characteristic, mildly alcoholic odor	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 97-140. Washington, D.C. U.S. Government Printing Office, 1997., p. 38

Value	As written	Source
−89 °C	-129 °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.
−90 °C	-90 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−89 °C	-129 °F	[4] Occupational Safety and Health Administration (OSHA)
−88.6 °Cshown	-88.6 °C	[7] PAC Chemical Database, U.S. Department of Energy
−89 °C	-129 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
117.7 °C	243.9 °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.
117 °C	117 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
117 °C	243 °F	[4] Occupational Safety and Health Administration (OSHA)
117.7 °Cshown	117.73 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
117 °C	243 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.81 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): 0.81	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.81	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.8095 @ 20°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
–	9 % (NIOSH, 2024)	[1] CAMEO Chemicals
–	For more Solubility (Complete) data for N-BUTYL ALCOHOL (17 total), please visit the HSDB record page.	[6] Hazardous Substances Data Bank (HSDB)
–	In water, 68 g/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. 128
–	In water, 6.32X10+4 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Tewari YG et al; J Res NBS 87: 155-8 (1982)
–shown	Solubility in water, g/100ml at 20 °C: 7.7 (soluble)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	9%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = 0.88	[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	0.9	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
7 mmHg	7.0 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.
5 mmHgshown	Vapor pressure, kPa at 20 °C: 0.67	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
7.5 mmHg	7.5 [mm Hg] @28 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
29 °C	84 °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.
37 °C	98 °F, 37 °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
29 °Cshown	29 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
29 °C	84 °F	[4] Occupational Safety and Health Administration (OSHA)
29 °C	84 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
343 °C	650 °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.
343 °Cshown	650 °F (343 °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
345 °C	345 °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: 2
TPSA (Å²): 20.2
Formal charge: 0
XLogP3: 0.9 PubChem
Complexity: 13 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

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): -0.66 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.88 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
Corrosive
Harmful or irritant

NFPA 704[6]

H226Flammable liquid and vapor
H302Harmful if swallowed
H315Causes skin irritation
H318Causes serious eye damage
H335May cause respiratory irritation
H336May cause drowsiness or dizziness

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, 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 · DangerH226, H302, H315, H318, H335, H336
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.2% (13 of 6636) of reports.
[9] European Chemicals Agency (ECHA) · 6,636 reports · DangerH226, H302, H315, H318, H335, H336
[6] Hazardous Substances Data Bank (HSDB) · WarningH226, H302, H315, H319, H335, H336

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-C (Ceiling): 50 ppm (150 mg/m³)[4]
REL: C 50 ppm (150 mg/m3) [skin][5]
TLV: 20 ppm as TWA.[3]
IDLH: 1400 ppm ; Based on 10% of the lower explosive limit. (NIOSH, 2024)[1]

First aid

Excerpt from NIOSH Pocket Guide for n-Butyl 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 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.[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 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]

Storage

Fireproof. Separated from strong oxidants and aluminium. Store only in original container. See Chemical Dangers.[3]

Incompatibilities

Butanol, used as a solvent in an autoclave preparation at 100 °C, severely attacked the aluminum gasket, liberating hydrogen which caused a sharp rise in pressure. Other alcohols would behave similarly ... .[6]
Contact with strong oxidizers may cause fire and explosion.[6]
Strong oxidizers, strong mineral acids, alkali metals, halogens.[6]
Strong oxidizers, strong mineral acids, alkali metals, halogens[5]

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

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.