ContaminantDB: HEPTYL ALCOHOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:08 UTC

Update Date

2016-11-09 01:09:38 UTC

Accession Number

CHEM005930

Identification

Common Name

HEPTYL ALCOHOL

Class

Small Molecule

Description

An alkyl alcohol that is heptane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Capillipedium parviflorum.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-Hydroxy heptane	ChEBI
Alcohol C-7	ChEBI
Enanthic alcohol	ChEBI
Enanthyl alcohol	ChEBI
FEMA 2548	ChEBI
Gentanol	ChEBI
Heptan-1-ol	ChEBI
Heptane-1-ol	ChEBI
Heptanol	ChEBI
Heptyl alcohol	ChEBI
Hydroxy heptane	ChEBI
N-Heptan-1-ol	ChEBI
N-Heptanol	ChEBI
N-Heptanol-1	ChEBI
N-Heptyl alcohol	ChEBI
Alcohol, heptyl	MeSH
1 Heptanol	MeSH
N Heptanol	MeSH
Heptyl alcohol, 8ci	HMDB
1-Heptanol	MeSH

Chemical Formula

C₇H₁₆O

Average Molecular Mass

116.201 g/mol

Monoisotopic Mass

116.120 g/mol

CAS Registry Number

111-70-6

IUPAC Name

heptan-1-ol

Traditional Name

heptanol

SMILES

CCCCCCCO

InChI Identifier

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

InChI Key

BBMCTIGTTCKYKF-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

Fatty alcohols (LMFA05000122 )
a small molecule (CPD-9057 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.32 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.14	ChemAxon
logS	-1.7	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	5	ChemAxon
Refractivity	35.94 m³·mol⁻¹	ChemAxon
Polarizability	15.33 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)	splash10-0596-9000000000-93440ca41816ed93e8b5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-d5f79579e8c1fb0a32e5	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9200000000-b7cf5d50ed7cd0f902e2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-7ad1437199575e596cd7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0abc-9000000000-ceab83b0d081a68b9a5f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-006t-9000000000-a85a7669aa0611f3ad11	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-9bf66315002a7c811643	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-89db7fcf8c9317d5c811	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-93440ca41816ed93e8b5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-d5f79579e8c1fb0a32e5	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9200000000-b7cf5d50ed7cd0f902e2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-7ad1437199575e596cd7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0abc-9000000000-ceab83b0d081a68b9a5f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-006t-9000000000-a85a7669aa0611f3ad11	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-9bf66315002a7c811643	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-89db7fcf8c9317d5c811	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9000000000-4e9ba43d6b76ef01e98a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-af3585ef94af57c9a5af	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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 4V, positive	splash10-0a4i-9000000000-8075b68ebef74d198fce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-0a4i-9000000000-b67b36b00354f7b9ba81	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0a4i-9000000000-7706529e417ccd790c09	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0a4i-9000000000-ad42ce666e0e49c948f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-052f-9000000000-0468293f2114bb92d838	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-052f-9000000000-dd57216fa973cd4f3311	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0006-9000000000-da7960383106cc4e6fea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0006-9000000000-c1aa258a02709ec3c839	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-0006-9000000000-86df45b61d0e76a31cdb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0006-9000000000-0afb793cfebb4e917fa8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0006-9000000000-88eea0f868f922daf93f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-000f-9000000000-88e18688ec15e3b0121c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-000f-9000000000-481827de337dd0ba72cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-000l-9000000000-e841664fa2de21e068a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, positive	splash10-000i-9000000000-7643279d4b7f6155c8c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-9600000000-fdb7b89adbde443f8a59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-bbb4489b26abd8785fea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ea14a8ed4a036aeea67a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-4de6b8b8443185a81d07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9700000000-ae0bab9e84d3e7f4245c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kn-9000000000-4a8f8f7277aba7c165ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-1a751fc501ad504fc16d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-8c0ffcbb8c531e8ca6ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1d3f17789e66dfa508b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-17b499e45ef26c65acab	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9000000000-813bf5bdd7bd19f566f9	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