ContaminantDB: 3-HEXENYL ISOVALERATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:44 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM005982

Identification

Common Name

3-HEXENYL ISOVALERATE

Class

Small Molecule

Description

cis-3-Hexenyl 3-methylbutanoate is a food flavour. cis-3-Hexenyl 3-methylbutanoate is present in tabasco pepper, bell pepper, black tea, sage, cherimaya, Mentha species, nectarine, lamb's lettuce and other plants.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-3-Hexenyl 3-methylbutanoic acid	Generator
(3Z)-3-Hexenyl 3-methylbutanoate	HMDB
(Z)-3-Hexen-1-yl isovalerate	HMDB
(Z)-3-Hexenyl 3-methylbutanoate	HMDB
(Z)-3-Hexenyl 3-methylbutyrate	HMDB
(Z)-3-Hexenyl isopentanoate	HMDB
(Z)-3-Hexenyl isovalerate	HMDB
(Z)-Hex-3-enyl 3-methylbutanoate	HMDB
(Z)-Hex-3-enyl isovalerate	HMDB
3-Hexen-1-yl 3-methylbutanoate	HMDB
3-Hexenyl 3-methylbutanoate	HMDB
3-Hexenyl ester(Z)-isovaleric acid	HMDB
3-Hexenyl isopentanoate	HMDB
3-Hexenyl isovalerate	HMDB
3-Methyl-3-hexenyl ester(Z)-butanoic acid	HMDB
Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester	HMDB
Butanoic acid, 3-methyl-, 3-hexen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, 3-hexenyl ester	HMDB
cis-3-Hexenyl isopentanoate	HMDB
cis-3-Hexenyl isovalerate	HMDB
cis-Hex-3-enyl 3-methylbutanoate	HMDB
FEMA 3498	HMDB
Hex-3-enyl isovalerate	HMDB
Isovaleric acid cis-3-hexenyl ester	HMDB
Isovaleric acid, 3-hexenyl ester	HMDB
(Z)-3-Hexenyl 3-methylbutanoic acid	Generator

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Mass

184.275 g/mol

Monoisotopic Mass

184.146 g/mol

CAS Registry Number

10032-11-8

IUPAC Name

(3Z)-hex-3-en-1-yl 3-methylbutanoate

Traditional Name

(3Z)-hex-3-en-1-yl 3-methylbutanoate

SMILES

CC\C=C/CCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-

InChI Key

AIQLNKITFBJPFO-WAYWQWQTSA-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

Wax monoesters (LMFA07010592 )

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	0.13 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.21	ChemAxon
logS	-3.2	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	7	ChemAxon
Refractivity	55.38 m³·mol⁻¹	ChemAxon
Polarizability	22.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap0-9000000000-0c809782830a2df98a23	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	splash10-000i-7900000000-fecf9121d448127a0c49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-9100000000-2e7eef2378186000febd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-fa5db637641e3c3fba29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-8900000000-54963f5b4493bb2ae704	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-9500000000-833812d3933fd77ddfe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9100000000-7ba0e90b1b3972856931	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-9500000000-6f6ba53173a16c0ccf67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-6900000000-b38a76d4aab1f27d142a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-5a6c706ae8bb4141b22c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0540-9200000000-9a1d4307e7d0a847f6f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9000000000-f4df1a1baed48e4eb406	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-a5202bde74642daf56d4	Spectrum