Showing Compound 3-Phenyl-2-propenenitrile (FDB012054)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:58 UTC

Update date

2019-11-26 03:06:05 UTC

Primary ID

FDB012054

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Phenyl-2-propenenitrile

Description

(2Z)-3-phenylprop-2-enenitrile belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on (2Z)-3-phenylprop-2-enenitrile.

CAS Number

1885-38-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(2E)-3-Phenyl-2-propenenitrile	biospider
(E)-3-Phenylacrylonitrile	biospider
(E)-3-Phenylprop-2-enenitrile	biospider
(E)-3-Phenylpropenenitrile	biospider
(e)-cinnamonitrile	biospider
(E)3-Phenylacrylonitrile	biospider
1-cyano-2-phenylethene	biospider
1-Cyano-2-phenylethylene	db_source
2-Propenenitrile, 3-phenyl-	biospider
2-Propenenitrile, 3-phenyl-, (2E)-	biospider
2-Propenenitrile, 3-phenyl-, (E)-	biospider
3-Phenyl-2-propenenitrile, 9CI	db_source
3-Phenylacrylonitrile	biospider
Acrylonitrile, 3-phenyl-	biospider
Beta-cyanostyrene	biospider
Beta-phenylacrylonitrile	biospider
Cinnamalra	db_source
Cinnamonitrile	db_source
Cinnamonitrile c&t	biospider
Cinnamonitrile, (e)-	biospider
Cinnamyl nitrile	biospider
Styryl cyanide	db_source
Trans-β-phenylacrylonitrile	biospider
trans-3-Phenyl-2-propenenitrile	biospider
trans-3-Phenylpropenonitrile	biospider
Trans-beta-phenylacrylonitrile	biospider
Trans-cinnamonitrile	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.36	ChemAxon
logS	-2.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.04 m³·mol⁻¹	ChemAxon
Polarizability	13.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H7N

IUPAC name

(2Z)-3-phenylprop-2-enenitrile

InChI Identifier

InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4-

InChI Key

ZWKNLRXFUTWSOY-DAXSKMNVSA-N

Isomeric SMILES

N#C\C=C/C1=CC=CC=C1

Average Molecular Weight

129.1586

Monoisotopic Molecular Weight

129.057849229

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
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	C 83.69%; H 5.46%; N 10.84%	DFC
Melting Point	Mp 20-21°	DFC
Boiling Point	Bp12 134°	DFC
Experimental Water Solubility	Not Available
Experimental logP	1.96	HANSCH,C ET AL. (1995)
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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-2af4f72768ef6fe66ee9	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1900000000-d97130ca59b17c7493c1	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9300000000-91ce07e5f9975b42d215	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-cba1d0bb75c37632c52b	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-86f689f96f5f4063a1c4	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-4900000000-25840a2d2f045bf0eecf	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-0040a9215518cbf57898	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fc0-3900000000-c25fa5d246c7836a2d0c	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-0e6d621317492f4ffec8	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-ab7ccc734ae03b00fe88	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-7fc3b8cfdc3266b8ab11	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9800000000-1b9c4bd4b351762454d0	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

1550846

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HCV54-E:HCV57-H

EAFUS ID

Not Available

Dr. Duke ID

CINNAMONITRILE

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

rw1004921

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
nitrile	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.
cassia	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
deep	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cumin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.