ContaminantDB: 3-(P-ISOPROPYLPHENYL)PROPIONALDEHYDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:11:25 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006223

Identification

Common Name

3-(P-ISOPROPYLPHENYL)PROPIONALDEHYDE

Class

Small Molecule

Description

3-(4-Isopropylphenyl)propanal is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(P-Cumenyl)propionaldehyde	HMDB
3-(P-Isopropylphenyl)propionaldehyde	HMDB
3-(P-Isopropylphenyl)propionaldeyde	HMDB
3-P-Cumenyl-propionaldehyde	HMDB
3-P-Cumenylpropionaldehyde	HMDB
4-(1-Methylethyl)-benzenepropanal	HMDB
4-(1-Methylethyl)benzenepropanal	HMDB
4-(1-Methylethyl)benzenepropanal, 9ci	HMDB
Cuminacetaldehyde	HMDB
Cuminyl acetaldehyde	HMDB
FEMA 2957	HMDB
P-Cymylpropanal	HMDB
P-Isopropyl-hydrocinnamaldehyde	HMDB
P-Isopropylhydrocinnamaldehyde	HMDB

Chemical Formula

C₁₂H₁₆O

Average Molecular Mass

176.255 g/mol

Monoisotopic Mass

176.120 g/mol

CAS Registry Number

7775-00-0

IUPAC Name

3-[4-(propan-2-yl)phenyl]propanal

Traditional Name

3-(4-isopropylphenyl)propanal

SMILES

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

InChI Identifier

InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3

InChI Key

RLEFOSDUWZYGOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Cumene
Benzenoid
Monocyclic benzene moiety
Alpha-hydrogen aldehyde
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	0.023 g/L	ALOGPS
logP	3.72	ALOGPS
logP	3.14	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	-7	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	4	ChemAxon
Refractivity	55.23 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-001i-2900000000-4bddba5cca6961069c08	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	splash10-004i-0900000000-1d2e8239c238849f91d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-2900000000-0406e0d2d535bbe8ba91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-7900000000-668db50b4c44a872559e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-03f89e49e7a31bcd5016	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-be42831aefb041193269	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-379f8506521c74c94416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-60f16f9c633bc42b5771	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-207c6038463cec96369d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-4900000000-51e57418a9dca8f2400a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-781727f71a6abef1039c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-3900000000-8e5f8cf38ba040334efe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9700000000-52782c7b7e64114c20a3	Spectrum