1-Hexanol

Athanor · official

C₆H₁₄O · 102.17 g/mol

IUPAC name: hexan-1-ol

Also called hexyl alcohol

Reagents Solvents

Open in Athanor

Drawn from its SMILES with RDKit

WarningHarmful if swallowed

Names and identifiers

IUPAC name: hexan-1-ol
Synonyms: hexyl alcohol, Hexyl alcohol, Hexan-1-ol
+ 35 more
n-Hexanol, n-Hexyl alcohol, Amylcarbinol, 1-Hydroxyhexane, Caproyl alcohol, 1-Hexyl alcohol, Pentylcarbinol, n-Hexan-1-ol, Caproic alcohol, C6 alcohol, Alcohol(C6), EPAL 6, FEMA No. 2567, FEMA Number 2567, DTXSID8021931, 6CP2QER8GS, NSC-9254, DTXCID201931, CHEBI:87393, RefChem:75916, 203-852-3, HEXANOL, Hexanol (VAN), Hexyl alcohol (natural), MFCD00002982, NSC 9254, Hexanol-(1), 1-Hexanol-13C6, Capronicalcohol, HEXYL ALCOHOL, ACTIVE, Alcohol C-6, Caswell No. 482E, Hydroxyhexane, Hexanols, BHL
Molecular formula: C₆H₁₄O
Empirical formula: C₆H₁₄O
Molecular weight: 102.17 g/mol
Exact mass: 102.10447
CAS number: 111-27-3
PubChem CID: 8103
Canonical SMILES: CCCCCCO
Isomeric SMILES: CCCCCCO
InChI: InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[4]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Hexanols appears as a clear colorless liquid mixture of isomeric six-carbon alcohols with similar chemical properties. Vapors are heavier than air. Used to make pharmaceuticals and as a solvent. [1] CAMEO Chemicals
– N-hexanol appears as a clear colorless liquid. Flash point 149 °F. Less dense than water and insoluble in water. Vapors heavier than air. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown Colorless liquid [4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 573
Odor: Characteristic; sweet alcohol; pleasant[4]
Melting point: -44.6 °C[3]
4 values
3 of 4 sources agree on it (most common value).
Value As written Source
−44.6 °C -48.3 °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.
−44.6 °C -44.6 °C [4] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3102
−44.6 °Cshown -44.6 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−46.7 °C -46.7 °C [5] PAC Chemical Database, U.S. Department of Energy
Boiling point: 157.2 °C @760 [mmHg][5]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
157.1 °C 314.8 °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.
157 °C 157 °C at 760 mm Hg [4] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3102
157 °C 157 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
157.2 °Cshown 157.2 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy
Density: 0.8204 @ 20°C[5]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
– 0.85 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): 0.82 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown 0.8204 @ 20°C [5] 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.
Solubility in water: Solubility in water, g/100ml at 20 °C: 0.59[3]
3 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– Sol in ethanol, acetone, chloroform; miscible with ether, benzene; slightly soluble in carbon tetrachloride [4] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3102
– In water, 5,900 mg/L at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 326
–shown Solubility in water, g/100ml at 20 °C: 0.59 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 2.03[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 2.03 [4] 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. 25
–shown 2.03 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 0.928 mmHg at 25 °C[4]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
0.928 mmHgshown 0.928 mm Hg at 25 °C [4] 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.
0.93 mmHg Vapor pressure, kPa at 25 °C: 0.124 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHg 1 [mm Hg] @24.4 °C [5] 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: 63 °C (145 °F) (Closed cup)[4]
5 values
3 of 3 sources agree on it (most common value).
Value As written Source
63 °C 145 °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.
73.9 °C 73.9 °C (Open cup) [4] Hazardous Substances Data Bank (HSDB)cites ITII. Toxic and Hazardous Industrial Chemicals Safety Manual. Tokyo, Japan: The International Technical Information Institute, 1988., p. 267
58.4 °C 58.4 °C (Closed cup) [4] Hazardous Substances Data Bank (HSDB)cites ITII. Toxic and Hazardous Industrial Chemicals Safety Manual. Tokyo, Japan: The International Technical Information Institute, 1988., p. 267
63 °Cshown 145 °F (63 °C) (Closed cup) [4] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-72
63 °C 63 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Autoignition temperature: 290 °C[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
304 °C 580 °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.
290 °Cshown 290 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 0.592 cP at 25 °C[4]

Value	As written	Source
–	Hexanols appears as a clear colorless liquid mixture of isomeric six-carbon alcohols with similar chemical properties. Vapors are heavier than air. Used to make pharmaceuticals and as a solvent.	[1] CAMEO Chemicals
–	N-hexanol appears as a clear colorless liquid. Flash point 149 °F. Less dense than water and insoluble in water. Vapors heavier than air.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	Colorless liquid	[4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 573

Value	As written	Source
−44.6 °C	-48.3 °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.
−44.6 °C	-44.6 °C	[4] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3102
−44.6 °Cshown	-44.6 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−46.7 °C	-46.7 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
157.1 °C	314.8 °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.
157 °C	157 °C at 760 mm Hg	[4] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3102
157 °C	157 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
157.2 °Cshown	157.2 °C @760 [mm Hg]	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	0.85 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): 0.82	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	0.8204 @ 20°C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	Sol in ethanol, acetone, chloroform; miscible with ether, benzene; slightly soluble in carbon tetrachloride	[4] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3102
–	In water, 5,900 mg/L at 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 326
–shown	Solubility in water, g/100ml at 20 °C: 0.59	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 2.03	[4] 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. 25
–shown	2.03	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
0.928 mmHgshown	0.928 mm Hg at 25 °C	[4] 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.
0.93 mmHg	Vapor pressure, kPa at 25 °C: 0.124	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHg	1 [mm Hg] @24.4 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
63 °C	145 °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.
73.9 °C	73.9 °C (Open cup)	[4] Hazardous Substances Data Bank (HSDB)cites ITII. Toxic and Hazardous Industrial Chemicals Safety Manual. Tokyo, Japan: The International Technical Information Institute, 1988., p. 267
58.4 °C	58.4 °C (Closed cup)	[4] Hazardous Substances Data Bank (HSDB)cites ITII. Toxic and Hazardous Industrial Chemicals Safety Manual. Tokyo, Japan: The International Technical Information Institute, 1988., p. 267
63 °Cshown	145 °F (63 °C) (Closed cup)	[4] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-72
63 °C	63 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
304 °C	580 °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.
290 °Cshown	290 °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: 7
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 1
H-bond acceptors: 1
Rotatable bonds: 4
TPSA (Å²): 20.2
Formal charge: 0
XLogP3: 2 PubChem
Complexity: 27 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

C70.53%
H13.81%
O15.66%

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: 1.56 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.19 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.56 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 102.18
log P ≤ 5 (Crippen): 1.56
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

Warning

Harmonized EU classification (CLP Annex VI). Source [6].

Harmful or irritant

NFPA 704[4]

H302Harmful if swallowed

Precautionary statements: P264, P270, P301+P317, P330, P501

View all classifications (3)

[6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH302
[7] European Chemicals Agency (ECHA) · 2,711 reports · WarningH226, H302+H312, H312, H319
[7] European Chemicals Agency (ECHA) · 126 reports · WarningH302+H312, H302, H312, H319

First aid

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: Refer to the "General First Aid" section. Specific First Aid: Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. (ERG, 2024)[1]
In case of contact, immediately flush skin and eyes with plenty of water. Wash eyes at least 15 min. And get medical care. (USCG, 1999)[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…[8]
Fresh air, rest.[3]

Storage

Separated from strong oxidants.[3]
Protect containers against physical damage. Keep containers closed and store in well-ventilated, cool place.[4]

Incompatibilities

Can react with oxidizing materials.[4]

Safety data sheets on the supplier’s page: Achemtek, VladaChem, 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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]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
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[10]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[14]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.