Showing Compound cis-3-Hexenyl 3-methylbutanoate (FDB017576)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:10 UTC

Update date

2018-05-29 01:32:20 UTC

Primary ID

FDB017576

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

cis-3-Hexenyl 3-methylbutanoate

Description

cis-3-Hexenyl 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 cis-3-Hexenyl 3-methylbutanoate.

CAS Number

35154-45-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
cis-3-Hexenyl 3-methylbutanoic acid	Generator
(3Z)-3-Hexenyl 3-methylbutanoate	HMDB
(Z)-3-Hexen-1-yl isovalerate	HMDB
(Z)-3-Hexenyl 3-methylbutanoate	HMDB
(Z)-3-Hexenyl 3-methylbutyrate	HMDB
(Z)-3-Hexenyl isopentanoate	HMDB
(Z)-3-Hexenyl isovalerate	HMDB
(Z)-Hex-3-enyl 3-methylbutanoate	HMDB
(Z)-Hex-3-enyl isovalerate	HMDB
3-Hexen-1-yl 3-methylbutanoate	HMDB
3-Hexenyl 3-methylbutanoate	HMDB
3-Hexenyl ester(Z)-isovaleric acid	HMDB
3-Hexenyl isopentanoate	HMDB
3-Hexenyl isovalerate	HMDB
3-Methyl-3-hexenyl ester(Z)-butanoic acid	HMDB
Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester	HMDB
Butanoic acid, 3-methyl-, 3-hexen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, 3-hexenyl ester	HMDB
cis-3-Hexenyl isopentanoate	HMDB
cis-3-Hexenyl isovalerate	HMDB
cis-Hex-3-enyl 3-methylbutanoate	HMDB
FEMA 3498	HMDB
Hex-3-enyl isovalerate	HMDB
Isovaleric acid cis-3-hexenyl ester	HMDB
Isovaleric acid, 3-hexenyl ester	HMDB
(Z)-3-Hexenyl 3-methylbutanoic acid	Generator
(Z)-3-hexenyl 3-methylbutanoate	biospider
Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-	biospider
cis-3-Hexenyl 3-methylbutanoate	db_source
Isovaleric Acid, 3-hexenyl Ester	biospider
Isovaleric acid, 3-hexenyl ester, (Z)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.21	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	7	ChemAxon
Refractivity	55.38 m³·mol⁻¹	ChemAxon
Polarizability	22.22 Å³	ChemAxon
Number of Rings	0	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

(3Z)-hex-3-en-1-yl 3-methylbutanoate

InChI Identifier

InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-

InChI Key

AIQLNKITFBJPFO-WAYWQWQTSA-N

Isomeric SMILES

CC\C=C/CCOC(=O)CC(C)C

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 acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010592 )

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 199°	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
Predicted GC-MS	cis-3-Hexenyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ap0-9000000000-0c809782830a2df98a23	Spectrum
Predicted GC-MS	cis-3-Hexenyl 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-fecf9121d448127a0c49	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-9100000000-2e7eef2378186000febd	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-fa5db637641e3c3fba29	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-8900000000-54963f5b4493bb2ae704	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-9500000000-833812d3933fd77ddfe6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9100000000-7ba0e90b1b3972856931	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-9500000000-6f6ba53173a16c0ccf67	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-6900000000-b38a76d4aab1f27d142a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-5a6c706ae8bb4141b22c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0540-9200000000-9a1d4307e7d0a847f6f4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9000000000-f4df1a1baed48e4eb406	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-a5202bde74642daf56d4	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4519169

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5367681

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38278

CRC / DFC (Dictionary of Food Compounds) ID

GPT98-M:KYH56-T

EAFUS ID

1657

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00029347

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1016991

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