Showing Compound 2-Propenyl cyclohexanehexanoate (FDB016197)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:17 UTC

Update date

2015-07-20 23:26:55 UTC

Primary ID

FDB016197

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Propenyl cyclohexanehexanoate

Description

2-Propenyl cyclohexanehexanoate 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 cyclohexanehexanoate.

CAS Number

7493-66-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Propenyl cyclohexanehexanoic acid	Generator
2-Propen-1-yl cyclohexanecaproate	HMDB
Allyl 6-cyclohexanehexanoate	HMDB
Allyl cyclohexanecaproate	HMDB
Allyl cyclohexanehexanoate	HMDB
Allyl hexahydrophenylhexanoate	HMDB
Cyclohexanehexanoic acid, 2-propenyl ester	HMDB
Cyclohexanehexanoic acid, allyl ester	HMDB
2-Propenyl cyclohexanehexanoate	db_source
FEMA 2025	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.00056 g/L	ALOGPS
logP	5.42	ALOGPS
logP	4.73	ChemAxon
logS	-5.6	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	9	ChemAxon
Refractivity	70.76 m³·mol⁻¹	ChemAxon
Polarizability	29.69 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

C15H26O2

IUPAC name

prop-2-en-1-yl 6-cyclohexylhexanoate

InChI Identifier

InChI=1S/C15H26O2/c1-2-13-17-15(16)12-8-4-7-11-14-9-5-3-6-10-14/h2,14H,1,3-13H2

InChI Key

MMVNCZIEXUKMHF-UHFFFAOYSA-N

Isomeric SMILES

C=CCOC(=O)CCCCCC1CCCCC1

Average Molecular Weight

238.3657

Monoisotopic Molecular Weight

238.193280076

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

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

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.58%; H 10.99%; O 13.42%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Propenyl cyclohexanehexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f8c-9800000000-6a5bf439453678bcd118	Spectrum
Predicted GC-MS	2-Propenyl cyclohexanehexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Propenyl cyclohexanehexanoate, 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	splash10-000l-7790000000-c1ea6cdee75c52fcf50a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-a6e441f169603c5c7859	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-4e362354b1367255a6b0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-3980000000-40d7d7a78a68dce80614	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-2910000000-6bd02a3fff8a83e9292c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kbo-9500000000-d2470117b935aa70f46d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-0690000000-e9ab404ca31090c4541d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1920000000-01c83c934113e364bf45	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0avl-6900000000-1c23d175919a878576ab	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001a-6950000000-551752fa13ffe12eaae9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0595-9200000000-381d49578adf5bc6ba99	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053v-9200000000-5f6b4e562e3b1fd72bb2	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55335

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61406

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37195

CRC / DFC (Dictionary of Food Compounds) ID

KOO65-M:KOQ51-P

EAFUS ID

100

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

rw1002601

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference