Showing Compound 2-Hexenyl butanoate (FDB013094)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:31 UTC

Update date

2019-11-26 03:07:58 UTC

Primary ID

FDB013094

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hexenyl butanoate

Description

2-Hexenyl butanoate 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-Hexenyl butanoate.

CAS Number

53398-83-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Hexenyl butanoic acid	Generator
(2E)-2-Hexenyl butyrate	HMDB
(e)-2-Hexen-1-ol, butanoate	HMDB
(e)-2-Hexenyl butanoate	HMDB
(e)-2-Hexenyl butyrate	HMDB
2-Hexenyl ester(Z)-butanoic acid	HMDB
FEMA 3926	HMDB
trans-2-Hexenyl butanoate	HMDB
trans-2-Hexenyl butyrate	HMDB
trans-2-Hexenyl N-butyrate	HMDB
trans-2-HEXENYLBUTYRATE	HMDB
(e)-2-Hexenyl butyric acid	Generator
(E)-2-Hexen-1-ol, butanoate	biospider
(E)-2-hexenyl butanoate	biospider
(E)-2-hexenyl butyrate	biospider
2-Hexenyl butanoate	db_source
Butanoic Acid, 2-hexenyl Ester, (z)-	biospider
trans-2-Hexenyl n-butyrate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3.07	ChemAxon
logS	-2.9	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	50.68 m³·mol⁻¹	ChemAxon
Polarizability	20.75 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

C10H18O2

IUPAC name

(2E)-hex-2-en-1-yl butanoate

InChI Identifier

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

InChI Key

PCGACKLJNBBQGM-VOTSOKGWSA-N

Isomeric SMILES

CCC\C=C\COC(=O)CCC

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

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 (LMFA07010585 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

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 70.55%; H 10.66%; O 18.80%	DFC
Melting Point	Not Available
Boiling Point	Bp 190°	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	2-Hexenyl butanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-6614b9e4dedf9d8304ca	Spectrum
GC-MS	2-Hexenyl butanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-6614b9e4dedf9d8304ca	Spectrum
Predicted GC-MS	2-Hexenyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00gl-9100000000-7dc96cbf729eb1adc16f	Spectrum
Predicted GC-MS	2-Hexenyl butanoate, 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-9700000000-d9bfeec3622ea5da2ec7	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-1385fa93611a6ddbc0a8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-bb60da36cb62f72a4e55	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9600000000-50e37b36e55c95d124a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9100000000-75d2ad3ff9f83bae8759	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-2e0ff834e4a91efcf0a5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053u-9000000000-a1c5aefd2ba9dba7f686	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-372c53acbc3048c821b6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-69a4a9bc438bfcc48c8c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-9400000000-195f8d58bff7814deb0b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-6f4f78a084f216a399b6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-9000000000-a47870f64c4f74830e98	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4509341

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5352461

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34581

CRC / DFC (Dictionary of Food Compounds) ID

CPH40-P:HOM48-S

EAFUS ID

1651

Dr. Duke ID

BUTYRIC-ACID-HEX-TRANS-2-ENYL-ESTER

BIGG ID

Not Available

KNApSAcK ID

C00035767

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1026691

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