ContaminantDB: 10-UNDECEN-1-YL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:22 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007798

Identification

Common Name

10-UNDECEN-1-YL ACETATE

Class

Small Molecule

Description

10-Undecenyl acetate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Undecenyl acetic acid	Generator
1-Undecen-11-yl acetate	HMDB
10-Hendecen-1-yl acetate	HMDB
10-Hendecenyl acetate	HMDB
10-Undecen-1-ol acetate	HMDB
10-Undecen-1-ol, 1-acetate	HMDB
10-Undecen-1-ol, acetate	HMDB
10-Undecen-1-yl acetate	HMDB
Acetate C-11	HMDB
FEMA 3096	HMDB
N-Undecylenic acetate	HMDB
Undec-10-enyl acetate	HMDB
Undecenyl acetate	HMDB
Undecylenyl acetate	HMDB
Undec-10-en-1-yl acetic acid	Generator

Chemical Formula

C₁₃H₂₄O₂

Average Molecular Mass

212.329 g/mol

Monoisotopic Mass

212.178 g/mol

CAS Registry Number

112-19-6

IUPAC Name

undec-10-en-1-yl acetate

Traditional Name

undec-10-en-1-yl acetate

SMILES

CC(=O)OCCCCCCCCCC=C

InChI Identifier

InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3

InChI Key

VCVAXEYHJAFRGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol 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	0.0011 g/L	ALOGPS
logP	5	ALOGPS
logP	4.05	ChemAxon
logS	-5.3	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	11	ChemAxon
Refractivity	63.54 m³·mol⁻¹	ChemAxon
Polarizability	27.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-9fada76dac1e8313efbd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-9fada76dac1e8313efbd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-74bd96f5c827f81826c9	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, Negative	splash10-03di-5290000000-4d9b2b63d8e4dbc591c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9220000000-416dbf81ba94dac6b334	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-22d0c794e647eb2aaa6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-7290000000-4d3f6cf892cd3b67f745	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-8db7575124847420c643	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-10ce90895f77c934cb4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1690000000-1660163a6a83c3365986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-4910000000-efaf82e24c2dcdde4c35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-1ca3ef381a28c9353f48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-07cr-9510000000-2cdbac42538df7008d56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apl-9100000000-43b85936d142cbfec5a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-a934af6919872e57ae11	Spectrum