ContaminantDB: CIS-3-HEXENYL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:38 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005148

Identification

Common Name

CIS-3-HEXENYL BUTYRATE

Class

Small Molecule

Description

cis-3-Hexenyl butyrate is found in citrus. cis-3-Hexenyl butyrate is a constituent of aroma from Ceylon tea. Also present in orange peel oil, lovage root and many fruits, e.g. feijoa fruit, nectarine, strawberry, guava, Chinese quince. cis-3-Hexenyl butyrate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
cis-3-Hexenyl butyric acid	Generator
(3Z)-3-Hexenyl butyrate	HMDB
(Z)-3-Hexen-1-ol, butanoate	HMDB
(Z)-3-Hexen-1-yl butanoate	HMDB
(Z)-3-Hexenyl butanoate	HMDB
(Z)-3-Hexenyl butyrate	HMDB
(Z)-Hex-3-enyl butanoate	HMDB
(Z)-Hex-3-enyl butyrate	HMDB
3(Z)-Hexenyl butanoate	HMDB
3-Hexenyl butyrate	HMDB
3-Hexenyl ester(Z)-butanoic acid	HMDB
3-Hexenyl ester(Z)-butyric acid	HMDB
beta,gamma-Hexenyl butyrate	HMDB
Butanoate(Z)-3-hexen-1-ol	HMDB
Butanoic acid, (3Z)-3-hexen-1-yl ester	HMDB
Butanoic acid, (3Z)-3-hexenyl ester	HMDB
Butanoic acid, (Z)-3-hexenyl ester	HMDB
cis-3-Hexen-1-yl butyrate	HMDB
cis-3-Hexenyl butanoate	HMDB
cis-3-Hexenyl N-butyrate	HMDB
cis-Butyric acid, 3-hexenyl ester	HMDB
cis-Hex-3-enyl butanoate	HMDB
cis-Hex-3-enyl butyrate	HMDB
FEMA 3402	HMDB
Hex-3(Z)-enyl butanoate	HMDB
Hexenyl butanoate (3Z)	HMDB
Is-3-hexenyl N-butyrate	HMDB
3Z-Hexenyl butyric acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Mass

170.249 g/mol

Monoisotopic Mass

170.131 g/mol

CAS Registry Number

16491-36-4

IUPAC Name

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

Traditional Name

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

SMILES

CCCC(=O)OCC\C=C/CC

InChI Identifier

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-

InChI Key

ZCHOPXVYTWUHDS-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 (LMFA07010593 )

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	0.28 g/L	ALOGPS
logP	3.18	ALOGPS
logP	2.92	ChemAxon
logS	-2.8	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	50.83 m³·mol⁻¹	ChemAxon
Polarizability	20.28 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00rx-9000000000-93e85c48cd98fe637f24	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00rx-9000000000-93e85c48cd98fe637f24	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rx-9000000000-0b27f77b4fa5f2acfa3d	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	splash10-00di-6900000000-cbb7019e3a3002668eb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0089-9100000000-8704e54ca7f9548209ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9000000000-e9ca1f61ae6cc2b61605	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9700000000-05311f80cf66aff1287a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9100000000-80466b7908d7a7bf4b3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-c207c15621f07911056f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-9500000000-536da18d3d38162ef2a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-9000000000-60fa4597785928c93699	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-e0b0792598127680e9c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-0a8f0a1df3e7b0b9b9cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-943fc92b1094efebc665	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e52ee53e6e8f8fd3c76a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00sl-9000000000-ee6fcd894c5965284698	Spectrum