Showing Compound 2-Hexenyl hexanoate (FDB018390)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:41 UTC

Update date

2018-05-29 01:36:24 UTC

Primary ID

FDB018390

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hexenyl hexanoate

Description

2-Hexenyl hexanoate 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 hexanoate.

CAS Number

53398-86-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Hexenyl hexanoic acid	Generator
(2E)-2-Hexenyl hexanoate	HMDB
(e)-2-Hexenyl hexanoate	HMDB
(e)-2-Hexenyl-N-hexanoate	HMDB
(e)-Hex-2-enyl hexanoate	HMDB
2-Hexenyl ester(e)-hexanoic acid	HMDB
Hexanoic acid, (2E)-2-hexen-1-yl ester	HMDB
Hexanoic acid, (2E)-2-hexenyl ester	HMDB
trans-2-Hexenyl caproate	HMDB
trans-2-Hexenyl hexanoate	HMDB
trans-2-Hexenyl N-hexanoate	HMDB
(e)-2-Hexenyl hexanoic acid	Generator
(E)-2-Hexenyl hexanoate	biospider
(E)-2-Hexenyl-n-hexanoate	biospider
(E)-Hex-2-enyl hexanoate	biospider
Hexanoic acid, 2-hexenyl ester, (E)-	biospider
trans-2-Hexenyl n-hexanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	4.55	ALOGPS
logP	3.96	ChemAxon
logS	-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	9	ChemAxon
Refractivity	59.88 m³·mol⁻¹	ChemAxon
Polarizability	24.9 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

C12H22O2

IUPAC name

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

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

InChI Key

UQPLEMTXCSYMEK-VQHVLOKHSA-N

Isomeric SMILES

CCCCCC(=O)OC\C=C\CCC

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

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 (LMFA07010587 )

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	Liquid
Physical Description	Not Available
Mass Composition	C 72.68%; H 11.18%; O 16.14%	DFC
Melting Point	Not Available
Boiling Point	Bp3 79°	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	2-Hexenyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9200000000-10f6d8e6936e243a97e0	Spectrum
Predicted GC-MS	2-Hexenyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Hexenyl hexanoate, 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	splash10-000t-8900000000-597cd674f1e3e68402b9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-76b4f5cf7dec800854f2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-da2d69dd8e58bb7345d7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-7900000000-3d5b65fbc9dde27dd11f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9800000000-9ba5c439d2240315fb98	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-9100000000-00264f1e37c4e6694b60	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-6ce1799e53a5cca047b6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-51cacb15e90a2a364fc0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9000000000-a6aeb6425f5d3256aa7b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9400000000-d231259cdb184b95710d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-1405c27b65f746ab314a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e692d9a8179c39ce06b6	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4509759

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5352973

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38924

CRC / DFC (Dictionary of Food Compounds) ID

JJQ79-J:LKJ16-I

EAFUS ID

1654

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

rw1026761

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