Showing Compound Cinnamyl acetate (FDB000889)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:45 UTC

Update date

2019-11-26 02:55:35 UTC

Primary ID

FDB000889

Secondary Accession Numbers

FDB004886

Chemical Information

FooDB Name

Cinnamyl acetate

Description

Cinnamyl acetate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl acetate is a sweet, balsam, and cinnamon tasting compound. Cinnamyl acetate is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum). Cinnamyl acetate has also been detected, but not quantified in, several different foods, such as figs (Ficus carica), chinese cinnamons (Cinnamomum aromaticum), fruits, guavas (Psidium guajava), and sweet bays (Laurus nobilis). This could make cinnamyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cinnamyl acetate.

CAS Number

21040-45-9

Structure

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

Synonyms

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Synonym	Source
(2E)-3-Phenyl-2-propenyl acetate	HMDB
(2Z)-3-Phenylprop-2-en-1-yl acetic acid	Generator
(e)-Cinnamyl acetate	HMDB
(e)-cinnamyl acetate	biospider
3-Phenyl-2-propenyl acetate	HMDB
Cinnamyl acetate	db_source
Cinnamyl acetic acid	Generator
FEMA 2293	HMDB
trans-Cinnamyl acetate	HMDB
Trans-cinnamyl acetate	biospider

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.26	ChemAxon
logS	-3.1	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	4	ChemAxon
Refractivity	52.34 m³·mol⁻¹	ChemAxon
Polarizability	19.41 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

C11H12O2

IUPAC name

(2Z)-3-phenylprop-2-en-1-yl acetate

InChI Identifier

InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-

InChI Key

WJSDHUCWMSHDCR-YVMONPNESA-N

Isomeric SMILES

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

Average Molecular Weight

176.2118

Monoisotopic Molecular Weight

176.083729628

Classification

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp18 141°	DFC
Charge	Not Available
Density	d124 1.06	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.98%; H 6.86%; O 18.16%	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
Predicted GC-MS	Cinnamyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014l-8900000000-93d5e399fc65f9776e89	Spectrum
Predicted GC-MS	Cinnamyl 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	splash10-00or-2900000000-e7d60440d583e7bb503b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1900000000-79541ad72b3777e12eed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9400000000-85f63489cc788ddb7483	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4900000000-30108ba537ddb93c428a	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-34e5e41e36398134b9d4	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-2c679df5eba77864f519	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-9932ca56f5093d6ca406	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-7900000000-4bafac03960754e20ccb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9300000000-376cdceb401a9288d48b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9200000000-00c0546286e701be1a2f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-c0c3b2d322c6c96cf5be	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-91545f233d6bc755c516	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4475104

ChEMBL ID

Not Available

KEGG Compound ID

C12299

Pubchem Compound ID

5315912

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29699

CRC / DFC (Dictionary of Food Compounds) ID

BLR24-Y:BLR27-B

EAFUS ID

651

Dr. Duke ID

(E)-CINNAMYL-ACETATE|CINNAMYL-ACETATE

BIGG ID

Not Available

KNApSAcK ID

C00035072

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1003371

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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Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
nematicide	25491	A substance used to destroy pests of the phylum Nematoda (roundworms).	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE

Showing 1 to 3 of 3 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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