Showing Compound 10-Undecenyl acetate (FDB003009)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:37 UTC

Update date

2015-07-20 21:50:18 UTC

Primary ID

FDB003009

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

10-Undecenyl acetate

Description

10-Undecenyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on 10-Undecenyl acetate.

CAS Number

112-19-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H24O2

IUPAC name

undec-10-en-1-yl acetate

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

Isomeric SMILES

CC(=O)OCCCCCCCCCC=C

Average Molecular Weight

212.3285

Monoisotopic Molecular Weight

212.177630012

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 73.54%; H 11.39%; O 15.07%	DFC
Melting Point	Not Available
Boiling Point	Bp7 125-127°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 0.88	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	10-Undecenyl acetate, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-9fada76dac1e8313efbd	Spectrum
GC-MS	10-Undecenyl acetate, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-9fada76dac1e8313efbd	Spectrum
Predicted GC-MS	10-Undecenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9400000000-74bd96f5c827f81826c9	Spectrum
Predicted GC-MS	10-Undecenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1690000000-1660163a6a83c3365986	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-4910000000-efaf82e24c2dcdde4c35	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-1ca3ef381a28c9353f48	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-5290000000-4d9b2b63d8e4dbc591c1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9220000000-416dbf81ba94dac6b334	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-22d0c794e647eb2aaa6c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-7290000000-4d3f6cf892cd3b67f745	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-8db7575124847420c643	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-10ce90895f77c934cb4c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-07cr-9510000000-2cdbac42538df7008d56	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apl-9100000000-43b85936d142cbfec5a4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-a934af6919872e57ae11	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

54994

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61035

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31017

CRC / DFC (Dictionary of Food Compounds) ID

CPX57-B:CPX58-C

EAFUS ID

3811

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1006581

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
laundered cloths	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.