ContaminantDB: 1-Hexanol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:21:27 UTC

Update Date

2016-11-09 01:09:14 UTC

Accession Number

CHEM003856

Identification

Common Name

1-Hexanol

Class

Small Molecule

Description

1-Hexanol is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Food Toxin
Industrial/Workplace Toxin
Metabolite
Natural Compound
Organic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Hexyl alcohol	ChEBI
1-Hydroxyhexane	ChEBI
Caproic alcohol	ChEBI
Hexanol	ChEBI
N-Hexyl alcohol	ChEBI
1-Hexanol, aluminum salt	MeSH
N-Hexanol	MeSH
Alcohol C-6	HMDB
Alcohol(C6)	HMDB
Amylcarbinol	HMDB
BHL	HMDB
C6 Alcohol	HMDB
Caproyl alcohol	HMDB
Cyclohexan-1-ol	HMDB
Cyclohexanol	HMDB
Epal 6	HMDB
Exxal 6	HMDB
Fatty alcohol(C6)	HMDB
HEX	HMDB
Hexahydrophenol	HMDB
Hexalin	HMDB
Hexan-1-ol	HMDB
Hexanol-(1)	HMDB
Hexanol-CMPD	HMDB
Hexyl alcohol	HMDB
Hexyl alcohol (natural)	HMDB
Hexyl alcohol, active	HMDB
N-Hexan-1-ol	HMDB
N-Hexenol	HMDB
Pentylcarbinol	HMDB
1-Hexanol	MeSH

Chemical Formula

C₆H₁₄O

Average Molecular Mass

102.175 g/mol

Monoisotopic Mass

102.104 g/mol

CAS Registry Number

111-27-3

IUPAC Name

hexan-1-ol

Traditional Name

hexanol

SMILES

CCCCCCO

InChI Identifier

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

InChI Key

ZSIAUFGUXNUGDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:87393 )
Fatty alcohols (LMFA05000117 )
a small molecule (HEXANOL-CMPD )

Biological Properties

Status

Detected and Not Quantified

Origin

Endogenous

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-44.6 °C
Boiling Point	136°C (276.8°F)
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.22 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.69	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.34 m³·mol⁻¹	ChemAxon
Polarizability	13.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-029ae838da9e13a0e457	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-35926852ac4ed3ed0959	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-612a7e611628b904745f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-9000000000-48f5c5da7cd09948311e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-df7ed15b6c10248ee93a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-65cf94afbc05ce616b62	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-f121c161f3815adad6e6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-003fe1ca0e7fdfcbdd97	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-029ae838da9e13a0e457	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-35926852ac4ed3ed0959	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-612a7e611628b904745f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-9000000000-48f5c5da7cd09948311e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-df7ed15b6c10248ee93a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-65cf94afbc05ce616b62	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-f121c161f3815adad6e6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-003fe1ca0e7fdfcbdd97	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-118d12981b86ce381ebd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-7090cf9145edfffd8de0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-000i-9000000000-34d8cf6a0a5f99d7b239	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-000l-9000000000-93a8e902c6f20d518e6e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0006-9000000000-817448b00815a05c099f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0006-9000000000-bb995d565d8efee48a53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0006-9000000000-9c2e3b526514227b5954	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0006-9000000000-ddd13faf0a10185ac38f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-0006-9000000000-29d21c96ea231fc20c2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0006-9000000000-cb2eaacaf54e58c3408b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0006-9000000000-af41c3ef4b594956cc94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-0006-9000000000-88cf8122694ad634e9ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-0006-9000000000-05a459922ab22eb5a749	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 3V, positive	splash10-0006-9000000000-4dfbfb07af734375bb20	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-0006-9000000000-67f1d2fb3dcd71e1f02c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-0006-9000000000-ac4cc1d63a02856aae86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0006-9000000000-ad4885a4e0e7c3ce30d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0006-9000000000-46264fd40c3ba6acb30e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0006-9000000000-db820e796357d6b2dd1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0006-9000000000-695b77a970e008201389	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0006-9000000000-8b4cec3d369d30b0fe83	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0006-9000000000-00882c5a71f3ac89f872	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-0006-9000000000-df3f313f6cf901b9b25b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0006-9000000000-ea330b0bdd832ab426cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0006-9000000000-42749ebd8ebeaa0ebb5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-000f-9000000000-1ff1f3558a9db25d0067	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-000f-9000000000-6ac31d169cdb4a253db7	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-26ed9611cc7f575d818b	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum