ContaminantDB: ETHYL HEXANOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:04:26 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005611

Identification

Common Name

ETHYL HEXANOATE

Class

Small Molecule

Description

A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol.

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Caproic acid ethyl ester	ChEBI
Ethyl caproate	ChEBI
Ethyl ester OF hexanoic acid	ChEBI
Ethyl hexoate	ChEBI
Ethyl N-hexanoat	ChEBI
Hexanoic acid ethyl ester	ChEBI
N-Caproic acid ethyl ester	ChEBI
Caproate ethyl ester	Generator
Ethyl caproic acid	Generator
Ethyl ester OF hexanoate	Generator
Ethyl hexoic acid	Generator
Hexanoate ethyl ester	Generator
N-Caproate ethyl ester	Generator
Ethyl hexanoic acid	Generator
Acetic acid, butyl-, ethyl ester	HMDB
Caproic acid ethylester	HMDB
Capronic ether absolute	HMDB
Ethyl butyl acetate	HMDB
Ethyl butyl acetate (dot)	HMDB
Ethyl hexanoate (caproate)	HMDB
Ethyl N-hexanoate	HMDB
FEMA 2439	HMDB
Hexanoic acid, ethyl ester	HMDB
Hexanoic acid, ethyl ester, mixt. with soybean oil epoxide	HMDB

Chemical Formula

C₈H₁₆O₂

Average Molecular Mass

144.211 g/mol

Monoisotopic Mass

144.115 g/mol

CAS Registry Number

123-66-0

IUPAC Name

ethyl hexanoate

Traditional Name

ethyl hexanoate

SMILES

CCCCCC(=O)OCC

InChI Identifier

InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

InChI Key

SHZIWNPUGXLXDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ethyl ester (CHEBI:86055 )
Wax monoesters (LMFA07010434 )
a small molecule (CPD-10093 )

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	1.16 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.31	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.59 m³·mol⁻¹	ChemAxon
Polarizability	17.32 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)	splash10-01rl-9000000000-c4a428f4af3678af55b5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01tl-9000000000-b511103509087502c6df	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01rl-9000000000-c4a428f4af3678af55b5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01tl-9000000000-b511103509087502c6df	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fu-9000000000-3f4b554f930a16c91f85	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-5900000000-1d6e0542ed766431edd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-ea176c85160cde938be4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-f08ba8bdf4f45654e5e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-7900000000-58755a27868e3915af73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-c8e3af4a4f844e662a58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9000000000-a50363e5c24481fa9a2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-f273dbe7b19bad8e9910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9000000000-c688f81973ea98568c64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-9000000000-7e778dcba6da2ac098b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00r7-9100000000-4e527c99ae1b67a09e91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-26df2f6eb35fbbfa03c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-b6c469234b2e28e58a21	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum