Showing Compound 2-Hexenyl acetate (FDB019924)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:41 UTC

Update date

2019-11-26 03:18:05 UTC

Primary ID

FDB019924

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hexenyl acetate

Description

2-Hexenyl 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). 2-Hexenyl acetate is a sweet, apple skin, and banana peel tasting compound. 2-Hexenyl acetate has been detected, but not quantified in, several different foods, such as broccolis (Brassica oleracea var. italica), fruits, strawberries (Fragaria X ananassa), thornless blackberries (Rubus ulmifolius), and blackberries (Rubus). This could make 2-hexenyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Hexenyl acetate.

CAS Number

2497-18-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-2-Hexenyl acetate	HMDB
(e)-2-Hexen-1-ol acetate	ChEBI
(e)-2-Hexen-1-ol acetic acid	Generator
(e)-2-Hexen-1-yl acetate	HMDB
(E)-2-Hexen-1-yl acetate	biospider
(e)-2-Hexenyl acetate	ChEBI
(E)-2-Hexenyl acetate	biospider
(e)-2-Hexenyl acetic acid	Generator
(e)-Hex-2-enyl acetate	HMDB
(E)-hex-2-enyl acetate	biospider

Showing 1 to 10 of 30 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.95 g/L	ALOGPS
logP	2.58	ALOGPS
logP	1.93	ChemAxon
logS	-2.2	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	5	ChemAxon
Refractivity	41.45 m³·mol⁻¹	ChemAxon
Polarizability	16.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H14O2

IUPAC name

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

InChI Identifier

InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+

InChI Key

HRHOWZHRCRZVCU-AATRIKPKSA-N

Isomeric SMILES

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

Average Molecular Weight

142.1956

Monoisotopic Molecular Weight

142.099379692

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 acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010178 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp15 67-68°	DFC
Charge	Not Available
Density	d204 0.9	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 67.57%; H 9.92%; O 22.50%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Hexenyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-3a62a93aa8045a5352a2	Spectrum
GC-MS	2-Hexenyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-3a62a93aa8045a5352a2	Spectrum
Predicted GC-MS	2-Hexenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0036-9000000000-c9e985d7e70dc3569a3d	Spectrum
Predicted GC-MS	2-Hexenyl 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	splash10-0006-8900000000-d311e3620f82d1d8465a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-fdf805a07bc4a9e53005	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a96b6c79ac322447337b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9700000000-4911ed46b15fcb80cfb6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-f17cb1bbd55053f2327e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-f9292264d40c1a876e3e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a5c-9400000000-20d59d12910c4b794461	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-2dd5b2af253237ee630d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053u-9000000000-3c6d149b323315fc5e55	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-eeabb6e15f275ace0c99	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-65c131ad65f4cd88dd37	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

2015096

ChEMBL ID

CHEMBL2251453

KEGG Compound ID

Not Available

Pubchem Compound ID

2733294

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40212

CRC / DFC (Dictionary of Food Compounds) ID

CPH40-P:MGD81-D

EAFUS ID

3707

Dr. Duke ID

TRANS-2-HEXENYL-ACETATE

BIGG ID

Not Available

KNApSAcK ID

C00035766

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1031091

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

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Showing 1 to 1 of 1 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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