ContaminantDB: BUTYL 10-UNDECENOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:22 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004926

Identification

Common Name

BUTYL 10-UNDECENOATE

Class

Small Molecule

Description

Butyl 10-undecenoate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butyl undecylenic acid	Generator
10-Undecenoic acid, butyl ester	HMDB
Butyl 10-undecenoate	HMDB
Butyl 10-undecylenate	HMDB
FEMA 2216	HMDB
N-Butyl 10-undecenoate	HMDB
N-Butyl undecylenate	HMDB
Butyl 10-undecenoic acid	Generator

Chemical Formula

C₁₅H₂₈O₂

Average Molecular Mass

240.382 g/mol

Monoisotopic Mass

240.209 g/mol

CAS Registry Number

109-42-2

IUPAC Name

butyl undec-10-enoate

Traditional Name

butyl undec-10-enoate

SMILES

CCCCOC(=O)CCCCCCCCC=C

InChI Identifier

InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3

InChI Key

GRAORJFMGCQWRN-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	0.0005 g/L	ALOGPS
logP	5.71	ALOGPS
logP	5.2	ChemAxon
logS	-5.7	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	13	ChemAxon
Refractivity	72.77 m³·mol⁻¹	ChemAxon
Polarizability	31.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-0a71-8900000000-e5c5bace40a00b82585c	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	splash10-0006-1490000000-d34773ce2ef4f359a0ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0693-7920000000-205f8500d330842ec6b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-726a0400553bd0a6b571	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-1890000000-cc9dd2d450f227811121	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-2910000000-06ecb5b89dffc83e7900	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap3-9700000000-dd3eb5f45404f63e86f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-78ac31604eaa7d0544d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1960000000-51f2603eb36505a26c85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-5900000000-53af88ad5a5d5fbe34c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9870000000-25aa2065b0a74f2f12f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-881127c36f1e9e28e291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-992fcb897a065882ff89	Spectrum