Showing Compound Cyclohexylethyl acetate (FDB003429)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:48 UTC

Update date

2015-07-20 21:55:15 UTC

Primary ID

FDB003429

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cyclohexylethyl acetate

Description

Cyclohexylethyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Cyclohexylethyl acetate is a green, mint, and plant tasting compound. Based on a literature review very few articles have been published on Cyclohexylethyl acetate.

CAS Number

21722-83-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Cyclohexylethyl acetic acid	Generator
2-Cyclohexylethyl acetate	HMDB
Acetic acid, cyclohexylethyl ester	HMDB
Cyclohexane ethyl acetate	HMDB
Cyclohexaneethanol acetate	HMDB
Cyclohexaneethanol, 1-acetate	HMDB
Cyclohexaneethanol, acetate	HMDB
Cyclohexaneethyl acetate	HMDB
Ethylcyclohexyl acetate	HMDB
FEMA 2348	HMDB
Hexahydrophenethyl acetate	HMDB
Hexahydrophenyl ethyl acetate	HMDB
2-Cyclohexylethyl acetic acid	Generator
Cyclohexylethyl acetate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	3.34	ALOGPS
logP	2.4	ChemAxon
logS	-3.4	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	4	ChemAxon
Refractivity	47.84 m³·mol⁻¹	ChemAxon
Polarizability	20.19 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

C10H18O2

IUPAC name

2-cyclohexylethyl acetate

InChI Identifier

InChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3

InChI Key

NOTFZGFABLVTIG-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OCCC1CCCCC1

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

Classification

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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 70.55%; H 10.66%; O 18.80%	DFC
Melting Point	Not Available
Boiling Point	Bp15 104°	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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Cyclohexylethyl acetate, non-derivatized, GC-MS Spectrum	splash10-00lu-9000000000-4ee0e254163cd90a6c03	Spectrum
GC-MS	Cyclohexylethyl acetate, non-derivatized, GC-MS Spectrum	splash10-00lu-9000000000-4ee0e254163cd90a6c03	Spectrum
Predicted GC-MS	Cyclohexylethyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9200000000-5ee2605c2a3905ec3e46	Spectrum
Predicted GC-MS	Cyclohexylethyl 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	splash10-00di-2900000000-41e85b4b3bdee5936a09	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-acac507f91bca2717ce5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-9f5a3450e6e034866306	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-e3cf04a9cf8bab72c950	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-edb1440d1f9654233ea5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-8aa4151cc3166a8b0541	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-6900000000-680ffae6d84d022c7f1c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-2743eca535d10378567e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-4cea3e7a9874b297a8d2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-6900000000-d36993a7eab3efa871c7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06sl-9300000000-e3c8cfc7ec0edb02cd0e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-d69015a7a26b352300ba	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28550

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

30771

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31362

CRC / DFC (Dictionary of Food Compounds) ID

CYD34-H:CYF31-O

EAFUS ID

791

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

rw1016511

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
mint	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.
raspberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plant	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plastic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.