ContaminantDB: (Z)-3-Phenyl-2-propenal

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:53:46 UTC

Update Date

2016-11-09 01:17:35 UTC

Accession Number

CHEM022798

Identification

Common Name

(Z)-3-Phenyl-2-propenal

Class

Small Molecule

Description

The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-3-Phenyl-2-propenal	ChEBI
(e)-3-Phenyl-propenal	ChEBI
(e)-3-Phenylpropenal	ChEBI
(e)-Cinnamic aldehyde	ChEBI
(e)-Phenylvinyl aldehyde	ChEBI
3-Phenylacrylaldehyde	ChEBI
trans-Cinnamic aldehyde	ChEBI
(e)-Cinnamaldehyde	HMDB
(2E)-3-Phenyl-2-propenal	HMDB
(2E)-3-Phenylacrylaldehyde	HMDB
3-Fenylpropenal	HMDB
3-Phenyl-2-propen-1-al	HMDB
3-Phenyl-2-propenaldehyde	HMDB
3-Phenylacrolein	HMDB
3-Phenylprop-2-enal	HMDB
3-Phenylpropenal	HMDB
Benzylideneacetaldehyde	HMDB
beta-Phenylcrolein	HMDB
Cinnamal	HMDB
Cinnamic aldehyde	HMDB
Cinnamyl aldehyde	HMDB
Cinnamylaldehyde	HMDB
Cinnemaldehyde	HMDB
trans-3-Phenyl-2-propenal	HMDB
trans-Cinnamaldehyde	HMDB
trans-Cinnamylaldehyde	HMDB
beta-Phenylacrolein	HMDB
Supercinnamaldehyde	HMDB
trans-3-Phenylprop-2-enaldehyde	HMDB
3-Phenylprop-2-enaldehyde	HMDB
Cinnamic aldehyde, (e)-isomer	HMDB
2E)-3-Phenyl-2-propenal	PhytoBank
(E)-3-Phenylacrolein	PhytoBank
(E)-3-Phenylprop-2-en-1-al	PhytoBank
(E)-3-Phenylprop-2-enal	PhytoBank
(E)-3-Phenylprop-2-enone	PhytoBank
E-Cinnamyl aldehyde	PhytoBank
trans-3-Phenylpropenal	PhytoBank
trans-Benzenepropenal	PhytoBank
3-Phenyl-2-propenal	PhytoBank
3-Phenyl-2-propene-1-al	PhytoBank

Chemical Formula

C₉H₈O

Average Molecular Mass

132.159 g/mol

Monoisotopic Mass

132.058 g/mol

CAS Registry Number

57194-69-1

IUPAC Name

(2E)-3-phenylprop-2-enal

Traditional Name

cinnamal

SMILES

O=C\C=C/C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-

InChI Key

KJPRLNWUNMBNBZ-DAXSKMNVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamaldehydes

Sub Class

Not Available

Direct Parent

Cinnamaldehydes

Alternative Parents

Substituents

Cinnamaldehyde
Styrene
Benzenoid
Monocyclic benzene moiety
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cinnamaldehydes (CHEBI:16731 )
Monolignols (C00903 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	2	ALOGPS
logP	1.98	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.13 m³·mol⁻¹	ChemAxon
Polarizability	14.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0059-3900000000-52db83b595237437ab08	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f89-5900000000-540c43f6893b35e8a105	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f89-5900000000-482f8b5c30c53689d8eb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-3900000000-9d274f5e3981ab662650	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-0900000000-4f0ad7748ac21b7320c9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f89-6900000000-ecaba4b9d657020c3f4c	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-001i-0900000000-c02b7869dea8f1113cb4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-2900000000-d89aa99ef7a6ae16b942	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ugi-8900000000-14f14e29c81360ebdd4b	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0059-3900000000-52db83b595237437ab08	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-4900000000-e9eb0053986096f21c83	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a59-5900000000-a125425df0f09bb01129	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-056r-9300000000-043ea317ed08a1cbacfb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9000000000-39ab07ef5d737e851671	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0f89-5900000000-f27dd11a8900d729bd19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positive	splash10-0f89-5900000000-4e11cf955911f9ca7da2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive	splash10-001i-3900000000-9d274f5e3981ab662650	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive	splash10-001i-0900000000-4f0ad7748ac21b7320c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0f89-6900000000-e363e674a4ec6e092f26	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-001i-0900000000-c02b7869dea8f1113cb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-001i-2900000000-7339e3ff66ab63ba3409	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0ugi-8900000000-1b72d0d216af15365444	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-067i-2900000000-76d2db81f3822a698f0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-067i-2900000000-76d2db81f3822a698f0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1900000000-4b1b083c8fdb2a27206b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-2900000000-eee6045375789bd7b511	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9400000000-ffef407879854d06bd7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-074611feed644fd89c07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-cbf5bec188b738c514af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p6-9600000000-5eb930cf87b199a5f449	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-827b27666b5028c8cf77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-138b8c24fd394024a31a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-93f143b30bbb2b4ff778	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lu-2900000000-eda42d3592c23cd1e4bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5900000000-5757a78bf103c73ab434	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-9300000000-8784eab3c86fc7a1a721	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum