Showing Compound Cyclohexyl 3-methylbutanoate (FDB012826)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:23 UTC

Update date

2018-05-28 23:39:30 UTC

Primary ID

FDB012826

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cyclohexyl 3-methylbutanoate

Description

Cyclohexyl 3-methylbutanoate 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 Cyclohexyl 3-methylbutanoate.

CAS Number

7774-44-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Cyclohexyl 3-methylbutanoic acid	Generator
Butanoic acid, 3-methyl-, cyclohexyl ester	HMDB
Cyclohexyl isopentanoate	HMDB
Cyclohexyl isovalerate	HMDB
Cyclohexyl isovalerianate	HMDB
FEMA 2355	HMDB
Isovaleric acid cyclohexyl ester	HMDB
Isovaleric acid, cyclohexyl ester	HMDB
Isovaleric acid, cyclohexyl ester (8ci)	HMDB
Cyclohexyl 3-methylbutanoate	db_source
Isovaleric acid, cyclohexyl ester (8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.15	ChemAxon
logS	-3.2	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	52.2 m³·mol⁻¹	ChemAxon
Polarizability	21.88 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

C11H20O2

IUPAC name

cyclohexyl 3-methylbutanoate

InChI Identifier

InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3

InChI Key

SQPOKBBCNZIWFI-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC(=O)OC1CCCCC1

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 71.70%; H 10.94%; O 17.36%	DFC
Melting Point	Not Available
Boiling Point	Bp 223°	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	d 0.93	DFC
Refractive Index	n25D 1.4418	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Cyclohexyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0pc9-9100000000-52aceb07beaebd89d23a	Spectrum
GC-MS	Cyclohexyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a59-9000000000-0130395ebfc7332d085c	Spectrum
GC-MS	Cyclohexyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0pc9-9100000000-52aceb07beaebd89d23a	Spectrum
GC-MS	Cyclohexyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a59-9000000000-0130395ebfc7332d085c	Spectrum
Predicted GC-MS	Cyclohexyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a59-9200000000-7d48ecdde0f88f5e80ed	Spectrum
Predicted GC-MS	Cyclohexyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Cyclohexyl 3-methylbutanoate, 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	splash10-000i-7900000000-1a56a13ca233ca54aea0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7x-9200000000-219d79fc3eeed6e7a15e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-87dd3d47c7093c71c92b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-6900000000-54542b1007d8db2dfd9e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9400000000-6cb599e8bbf135f4763c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-c42c2fbf632f146942f9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-3174a54887a51345eec6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-f03ab062c5b0f594b184	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-296de1ca7a82481423db	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-b0ca3753a032a88c7819	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-e417a9dcb395a691f99f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-508580c278777d6c7b72	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

253449

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

287439

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34428

CRC / DFC (Dictionary of Food Compounds) ID

CXZ69-U:HLY85-O

EAFUS ID

801

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

rw1017541

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