Showing Compound Cinnamyl propionate (FDB021234)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:33 UTC

Update date

2018-05-29 01:50:12 UTC

Primary ID

FDB021234

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cinnamyl propionate

Description

Cinnamyl propionate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl propionate is a sweet, balsam, and fruity tasting compound. Based on a literature review a small amount of articles have been published on Cinnamyl propionate.

CAS Number

103-56-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Cinnamyl propionic acid	Generator
(2E)-3-Phenyl-2-propenyl propionate	HMDB
2-Propen-1-ol, 3-phenyl-, 1-propanoate	HMDB
2-Propen-1-ol, 3-phenyl-, propanoate	HMDB
3-Phenyl-2-propen-1-ol propanoate	HMDB
3-Phenyl-2-propen-1-yl propionate	HMDB
3-Phenyl-2-propenyl propanoate	HMDB
3-Phenyl-2-propenyl propionate	HMDB
3-Phenylallyl propionate	HMDB
Cinnamyl alcohol, propionate	HMDB
Cinnamyl N-propionate	HMDB
FEMA 2301	HMDB
gamma-Phenylallyl propionate	HMDB
Propionic acid, cinnamyl ester	HMDB
trans-Cinnamyl propionate	HMDB
(2Z)-3-Phenylprop-2-en-1-yl propanoic acid	Generator
Cinnamyl n-propionate	biospider
Cinnamyl propionate	db_source
Gamma-phenylallyl propionate	biospider
Trans-cinnamyl propionate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.079 g/L	ALOGPS
logP	3.36	ALOGPS
logP	2.96	ChemAxon
logS	-3.4	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	5	ChemAxon
Refractivity	56.97 m³·mol⁻¹	ChemAxon
Polarizability	21.61 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

C12H14O2

IUPAC name

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

InChI Identifier

InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6-

InChI Key

KGDJMNKPBUNHGY-TWGQIWQCSA-N

Isomeric SMILES

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

Average Molecular Weight

190.2384

Monoisotopic Molecular Weight

190.099379692

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

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.76%; H 7.42%; O 16.82%	DFC
Melting Point	Not Available
Boiling Point	Bp 289°	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	Cinnamyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0690-9700000000-0d124e6af5d896121916	Spectrum
Predicted GC-MS	Cinnamyl propionate, 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	splash10-00kf-3900000000-3f355a1660e018826a80	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-5ee29569df7524dd8d05	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pvu-9300000000-c9eac3478fdb92cd72fa	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-6900000000-34db6b3e07f4dfc619d3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9300000000-784f3c72c00a1b2ea4d4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-f4bc926420b98cac8673	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-8900000000-a8e323cd69df11ce43b9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gi0-7900000000-af8dd47d99174b202c77	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-e5bfe909dfc5d1ed5d48	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-fb7193a1ab5bdeada791	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-2900000000-b9651719d5d604122718	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9700000000-3c6bcc63de597786d982	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777555

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

57500615

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41315

CRC / DFC (Dictionary of Food Compounds) ID

BLR24-Y:NNM47-Y

EAFUS ID

661

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

rw1024271

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