ContaminantDB: 1-OCTEN-3-YL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:20:09 UTC

Update Date

2016-11-09 01:09:50 UTC

Accession Number

CHEM006981

Identification

Common Name

1-OCTEN-3-YL BUTYRATE

Class

Small Molecule

Description

1-Ethenylhexyl butanoate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Ethenylhexyl butanoic acid	Generator
1-Octen-3-ol butyrate	HMDB
1-Octen-3-yl butyrate	HMDB
1-Pentyl-2-propenyl butyrate	HMDB
1-Pentylallyl butyrate	HMDB
1-Vinylhexyl butyrate	HMDB
Amylvinylcarbinyl butyrate	HMDB
Butanoic acid 1-octen-3-yl ester	HMDB
Butanoic acid, 1-ethenylhexyl ester	HMDB
Butyric acid, 1-pentylallyl ester	HMDB
Butyric acid, 1-vinylhexyl ester	HMDB
FEMA 3612	HMDB
Oct-1-en-3-yl butyrate	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Mass

198.302 g/mol

Monoisotopic Mass

198.162 g/mol

CAS Registry Number

16491-54-6

IUPAC Name

oct-1-en-3-yl butanoate

Traditional Name

oct-1-en-3-yl butanoate

SMILES

CCCCCC(OC(=O)CCC)C=C

InChI Identifier

InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3

InChI Key

LZWFXVJBIZIHCH-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

Not Available

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	0.011 g/L	ALOGPS
logP	4.19	ALOGPS
logP	4.07	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-7.1	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	9	ChemAxon
Refractivity	58.55 m³·mol⁻¹	ChemAxon
Polarizability	24.37 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	splash10-074l-9400000000-064379d436d6db4f47d5	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	splash10-0002-3900000000-cc58e25447163225c87f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03mi-9800000000-9c6035eb6bd265d951f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9100000000-8fcfc93709944d8c039d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-a68834da1d716c947d34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-5900000000-90d8c7118eadb8c57cfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05xr-9400000000-e4a51d44b94629af992c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-57b3574d6368973ffcbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05uu-9000000000-a14dd139a1fbc341e400	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9100000000-4eca1bc141ccedd5537d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-a64b4d3be01a3b3ce2d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0570-9800000000-1519fce8b124af9e7e1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-223ac484bec8ed9d80c8	Spectrum