ContaminantDB: 2-PHENYLPROPIONALDEHYDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:24 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007186

Identification

Common Name

2-PHENYLPROPIONALDEHYDE

Class

Small Molecule

Description

A member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1-Formylethyl)-benzene	ChEBI
2-Phenyl-1-propanal	ChEBI
2-Phenylpropionaldehyde	ChEBI
alpha-Formylethylbenzene	ChEBI
alpha-Methyl-alpha-toluic aldehyde	ChEBI
alpha-Methylbenzeneacetaldehyde	ChEBI
alpha-Methylphenylacetaldehyde	ChEBI
alpha-Phenylpropionaldehyde	ChEBI
Cumene aldehyde	ChEBI
Hyacinthal	ChEBI
Hydratropa aldehyde	ChEBI
Hydratropaldehyde	ChEBI
Hydratropic aldehyde	ChEBI
Hydrotropic aldehyde	ChEBI
a-Formylethylbenzene	Generator
Α-formylethylbenzene	Generator
a-Methyl-a-toluic aldehyde	Generator
Α-methyl-α-toluic aldehyde	Generator
a-Methylbenzeneacetaldehyde	Generator
Α-methylbenzeneacetaldehyde	Generator
a-Methylphenylacetaldehyde	Generator
Α-methylphenylacetaldehyde	Generator
a-Phenylpropionaldehyde	Generator
Α-phenylpropionaldehyde	Generator
2-Fenyl-1-propanal	HMDB
2-Phenyl propionaldehyde	HMDB
2-Phenyl-propionaldehyde	HMDB
a-Methylbenzeneacetaldehyde, 9ci	HMDB
Aldehyd hydratropovy	HMDB
alpha -Formylethylbenzene	HMDB
alpha -Methyl-alpha -toluic aldehyde	HMDB
alpha -Methylphenylacetaldehyde	HMDB
alpha -Phenylpropionaldehyde	HMDB
alpha-Methyl phenylacetaldehyde	HMDB
alpha-Methyl-alpha-tolualdehyde	HMDB
alpha-Methyl-benzeneacetalaldehyde	HMDB
alpha-Methyl-benzeneacetaldehyde	HMDB
alpha-Methyltolualdehyde	HMDB
alpha-Phenyl propionaldehyde	HMDB
alpha-Phenylpropanal	HMDB
FEMA 2886	HMDB
Hydratropaldehyde, 8ci	HMDB
2-Phenylpropenal	MeSH

Chemical Formula

C₉H₁₀O

Average Molecular Mass

134.175 g/mol

Monoisotopic Mass

134.073 g/mol

CAS Registry Number

93-53-8

IUPAC Name

2-phenylpropanal

Traditional Name

benzeneacetaldehyde, α-methyl-

SMILES

CC(C=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3

InChI Key

IQVAERDLDAZARL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetaldehydes

Direct Parent

Phenylacetaldehydes

Alternative Parents

Substituents

Phenylacetaldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.87 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	15.45	ChemAxon
pKa (Strongest Basic)	-7.1	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	41.01 m³·mol⁻¹	ChemAxon
Polarizability	14.89 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 - EI-B (Non-derivatized)	splash10-0a6r-9600000000-85890c61593be7948030	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-1cec9c93971f4a126413	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-4900000000-81527d703e7b4bf031c2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9600000000-85890c61593be7948030	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-1cec9c93971f4a126413	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-4900000000-81527d703e7b4bf031c2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdi-6900000000-f3f4bd9af0084bde27c0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-cd0ca090e21e3148b51d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3900000000-4c2d1d74ea52733f1c29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdi-9500000000-e3d34efc4eb02b80d750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-cbd52d6c165a46aa9829	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-50f260de5c34f5efed6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-91e16f7e8c489a9b3313	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-b2e5a3ff69c66f63cffc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-c0a5e1d58a503afe1f52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9200000000-02ea1360f7918673f5c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-4900000000-52a0a6a80d613a6fb439	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-173963abc63add40757b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-4ed33d3a7c150fac0a6d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031626

FooDB ID

FDB008265

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

6879

ChEBI ID

149463

PubChem Compound ID

7146

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=976883

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-PHENYLPROPIONALDEHYDE (CHEM007186)

Structure for CHEM007186: 2-PHENYLPROPIONALDEHYDE