ContaminantDB: (E)-3-(4-Hydroxyphenyl)-2-propenal

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:41:12 UTC

Update Date

2016-11-09 01:21:04 UTC

Accession Number

CHEM034128

Identification

Common Name

(E)-3-(4-Hydroxyphenyl)-2-propenal

Class

Small Molecule

Description

A cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3-(4-Hydroxyphenyl)acrylaldehyde	ChEBI
(e)-4-Coumaraldehyde	ChEBI
4-Hydroxycinnamyl aldehyde	ChEBI
p-Hydroxycinnamaldehyde	ChEBI
trans-4-Hydroxycinnamaldehyde	ChEBI
trans-p-Hydroxycinnamaldehyde	ChEBI
p-Coumaraldehyde	ChEBI, KEGG
Hydroxycinnamaldehyde	MeSH, HMDB
(2E)-3-(4-Hydroxyphenyl)-2-propenal	HMDB
(E)-3-(4-Hydroxyphenyl)-2-propenal	HMDB
(E)-3-(4-Hydroxyphenyl)acrylaldehyde	HMDB
(E)-p-Hydroxycinnamaldehyde	HMDB
3-(4-Hydroxyphenyl)-2-propenal	HMDB
4-Coumaraldehyde	HMDB
4-Hydroxycinnamaldehyde	HMDB
Coumaraldehyde	HMDB
p-Coumaroyl aldehyde	HMDB
trans-p-Coumaraldehyde	HMDB

Chemical Formula

C₉H₈O₂

Average Molecular Mass

148.159 g/mol

Monoisotopic Mass

148.052 g/mol

CAS Registry Number

2538-87-6

IUPAC Name

(2E)-3-(4-hydroxyphenyl)prop-2-enal

Traditional Name

p-coumaraldehyde

SMILES

OC1=CC=C(\C=C\C=O)C=C1

InChI Identifier

InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+

InChI Key

CJXMVKYNVIGQBS-OWOJBTEDSA-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
1-hydroxy-2-unsubstituted benzenoid
Phenol
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:28353 )
Paracoumaryl alcohol derivatives (C05608 )

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	2.17 g/L	ALOGPS
logP	2.06	ALOGPS
logP	1.67	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.12 m³·mol⁻¹	ChemAxon
Polarizability	15.47 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-2900000000-886f27cd112d97db2407	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-6930000000-f587ab4886fa67b46bf3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000t-0900000000-8d4db4516495a3b44081	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-53435f9a69270f05404d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-000t-0900000000-55c5ad11349f59b1d018	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0fwd-3900000000-97e3135074e2dfde1721	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0fc0-6900000000-40696f3995cf56176be7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-000t-0900000000-2e24a4894a1c8c280127	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0002-1900000000-33f5b65d20ab9f0c7fb6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0fc0-6900000000-5f11bd25b21e3e2bc608	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000t-0900000000-e66a97c8c90f09504a25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-b5bf04da75fd3c4f218d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-bece2c2967ee385d8b9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udj-3900000000-c4fb427576ce6d25c494	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-002b-0900000000-b62f984d6b010ca0b062	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0fwd-3900000000-0fff4b194cbbc9c167c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0f6t-3900000000-f9b7c3f6da276d1ce52f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000t-0900000000-b0d12dfdd61803a9b0c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-c5f68610870a90b875f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0532-1900000000-da41d3b7e0fbce434380	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9400000000-00d9adc10a5c57473a89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-2da71b22701c15e439e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-0900000000-e1321c30ab9a5737d984	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mo-5900000000-9c6281ba3b63cf35224e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-d92260413651c4bb290d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-49d5ed3a1403b3dbf32b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-057i-9800000000-823da29e301d5a79f050	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