Showing Compound cis-3-Hexenyl crotonate (FDB009569)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:38 UTC

Update date

2018-05-28 23:24:25 UTC

Primary ID

FDB009569

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

cis-3-Hexenyl crotonate

Description

cis-3-Hexenyl crotonate 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 crotonate.

CAS Number

65405-80-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(3E)-3-Hexen-1-yl ester(2E)-2-butenoic acid	HMDB
(3e)-3-Hexen-1-yl ester(2e)-2-butenoic acid	HMDB
(3E)-3-Hexenyl ester(2E)-2-butenoic acid	HMDB
(3e)-3-Hexenyl ester(2e)-2-butenoic acid	HMDB
(3Z)-3-Hexen-1-yl ester(2E)-2-butenoic acid	HMDB
(3Z)-3-Hexen-1-yl ester(2e)-2-butenoic acid	HMDB
(3Z)-3-Hexenyl (2Z)-2-butenoate	HMDB
(3Z)-3-Hexenyl ester(2E)-2-butenoic acid	HMDB
(3Z)-3-Hexenyl ester(2e)-2-butenoic acid	HMDB
(e)-3-Hexenyl crotonate	HMDB

Showing 1 to 10 of 21 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.15	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-6.8	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	6	ChemAxon
Refractivity	51.93 m³·mol⁻¹	ChemAxon
Polarizability	19.35 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

C10H16O2

IUPAC name

(3Z)-hex-3-en-1-yl (2E)-but-2-enoate

InChI Identifier

InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+

InChI Key

KITGYVIOYOCIIE-QNMAEOQASA-N

Isomeric SMILES

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

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

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
Alpha,beta-unsaturated carboxylic ester
Enoate 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

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

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
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	cis-3-Hexenyl crotonate, non-derivatized, GC-MS Spectrum	splash10-014i-9000000000-c727e746c3c867f93a01	Spectrum
GC-MS	cis-3-Hexenyl crotonate, non-derivatized, GC-MS Spectrum	splash10-014i-9000000000-c727e746c3c867f93a01	Spectrum
Predicted GC-MS	cis-3-Hexenyl crotonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-9000000000-6e03b536e82b58d3590d	Spectrum
Predicted GC-MS	cis-3-Hexenyl crotonate, 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	splash10-014i-7900000000-2291fc990c0972aa308b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9100000000-e5a8307ae04105f9b18c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0frx-9000000000-dce9f235edeb18a638dc	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9700000000-b485ae3c24cdd1dc8336	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9100000000-1d29fe73e0390deddeec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9000000000-c0893a61f7bd827690d9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9800000000-10769e75a966913e4260	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-9a6a10dfecb6fcca78e5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-fc9809098983e5c3f63c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-067i-9000000000-a88a872ba617fa021174	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-9000000000-490ed30c6805f3a97685	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-9000000000-42a1694300cdc675a7a3	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17347416

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

16220110

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32319

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1652

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

rw1044561

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference