Showing Compound cis-3-Hexenyl benzoate (FDB011409)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:37 UTC

Update date

2019-11-26 03:04:54 UTC

Primary ID

FDB011409

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

cis-3-Hexenyl benzoate

Description

cis-3-Hexenyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. cis-3-Hexenyl benzoate is a balsam, fatty, and floral tasting compound. cis-3-Hexenyl benzoate has been detected, but not quantified in, several different foods, such as fruits, black tea, cauliflowers (Brassica oleracea var. botrytis), teas (Camellia sinensis), and red tea. This could make cis-3-hexenyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on cis-3-Hexenyl benzoate.

CAS Number

25152-85-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(3Z)-3-Hexenyl benzoate	HMDB
(3Z)-Hex-3-en-1-yl benzoic acid	Generator
(Z)-3-Hexen-1-ol benzoate	HMDB
(Z)-3-Hexen-1-yl benzoate	HMDB
(Z)-3-Hexen-1-yl-benzoate	HMDB
3-Hexenyl ester(Z)-benzoic acid	HMDB
Benzoic acid cis-3-hexenyl ester	HMDB
Benzoic acid, 3-hexenyl ester, (Z)-	biospider
cis-3-Hexenyl benzoate	db_source
cis-3-Hexenyl benzoic acid	Generator

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.83	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-6.9	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	62.28 m³·mol⁻¹	ChemAxon
Polarizability	23.5 Å³	ChemAxon
Number of Rings	1	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

C13H16O2

IUPAC name

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

InChI Identifier

InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-

InChI Key

BCOXBEHFBZOJJZ-ARJAWSKDSA-N

Isomeric SMILES

CC\C=C/CCOC(=O)C1=CC=CC=C1

Average Molecular Weight

204.2649

Monoisotopic Molecular Weight

204.115029756

Classification

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp6 134-135°	DFC
Charge	Not Available
Density	d15 1.01	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.44%; H 7.89%; O 15.67%	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	cis-3-Hexenyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0arr-9200000000-81473c0496fc70351f74	Spectrum
GC-MS	cis-3-Hexenyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0arr-9200000000-81473c0496fc70351f74	Spectrum
Predicted GC-MS	cis-3-Hexenyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-5900000000-24ce24a8a400301321f1	Spectrum
Predicted GC-MS	cis-3-Hexenyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	cis-3-Hexenyl benzoate, 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	splash10-0a4i-4590000000-c298928447b5a209f0c6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9510000000-b14533d3e60c2e098656	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9400000000-73f1d324b8e569da5003	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2390000000-6a51e4dc0ebb2b14427b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fmi-4920000000-8faaff6228db81dd742e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-aa7ab13bab5a978c797d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2290000000-a447828716a58558249d	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-439f09e35f1256bc4ba4	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-45e282b3ab3faf17eda7	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-6930000000-c1bbdcd8df87eee6ff0a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-8900000000-a983e11ecd6fb207d0c0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9800000000-a8c09a6fa2c563a4bfec	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4519192

ChEMBL ID

CHEMBL3182851

KEGG Compound ID

Not Available

Pubchem Compound ID

5367706

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33379

CRC / DFC (Dictionary of Food Compounds) ID

GPT98-M:GOD80-S

EAFUS ID

1650

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00029345

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1001381

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

Show entries

Search:

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

Show entries

Search:

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