Showing Compound 2-Propenyl cyclohexanepentanoate (FDB016959)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:45 UTC

Update date

2015-07-20 23:34:22 UTC

Primary ID

FDB016959

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Propenyl cyclohexanepentanoate

Description

2-Propenyl cyclohexanepentanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Propenyl cyclohexanepentanoate.

CAS Number

7493-68-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Propenyl cyclohexanepentanoic acid	Generator
2-Propen-1-yl cyclohexanepentanoate	HMDB
2-Propen-1-yl cyclohexanevalerate	HMDB
Allyl 5-cyclohexylpentanoate	HMDB
Allyl cyclohexanepentanoate	HMDB
Allyl cyclohexanevalerate	HMDB
Allyl cyclohexylvalerate	HMDB
Allyl hexahydrophenylvalerate	HMDB
Cyclohexanepentanoic acid, 2-propenyl ester	HMDB
Cyclohexanevaleric acid, allyl ester	HMDB
FEMA 2027	HMDB
2-Propenyl cyclohexanepentanoate	db_source
Cyclohexanepentanoic Acid, 2-propenyl Ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	5.04	ALOGPS
logP	4.29	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	8	ChemAxon
Refractivity	66.16 m³·mol⁻¹	ChemAxon
Polarizability	27.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H24O2

IUPAC name

prop-2-en-1-yl 5-cyclohexylpentanoate

InChI Identifier

InChI=1S/C14H24O2/c1-2-12-16-14(15)11-7-6-10-13-8-4-3-5-9-13/h2,13H,1,3-12H2

InChI Key

NDXGAVFJHHVIQN-UHFFFAOYSA-N

Isomeric SMILES

C=CCOC(=O)CCCCC1CCCCC1

Average Molecular Weight

224.3392

Monoisotopic Molecular Weight

224.177630012

Classification

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 homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.95%; H 10.78%; O 14.26%	DFC
Melting Point	Not Available
Boiling Point	Bp1 119°	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	Not Available
Refractive Index	n22D 1.4605	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Propenyl cyclohexanepentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9800000000-f89c227271fbc841ae9e	Spectrum
Predicted GC-MS	2-Propenyl cyclohexanepentanoate, 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	splash10-004l-7790000000-14dda14931d84a9edbb3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-35f3cdd6fc57b5490a75	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-45fe2f7afec42a821ce5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-3980000000-5a351a11f26dde87c939	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-2910000000-c1780574f24c25353df7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n3-9400000000-67335eae8828f7c6d106	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-0590000000-c8c29e3c52646b864d8d	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-4960000000-0c3c67d89d99c66bde69	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-92782f6ac867a3f5ce50	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5950000000-0ec466dd49cd3a6806f0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0536-9100000000-100725fb15523ba1197f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0535-9200000000-39f2aabb52cb5398543f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55336

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61407

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37814

CRC / DFC (Dictionary of Food Compounds) ID

BHY64-R:KVO95-S

EAFUS ID

102

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

rw1002771

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
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.