ContaminantDB: P-ISOPROPYLPHENYLACETALDEHYDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:11:24 UTC

Update Date

2016-11-09 01:09:41 UTC

Accession Number

CHEM006221

Identification

Common Name

P-ISOPROPYLPHENYLACETALDEHYDE

Class

Small Molecule

Description

4-Isopropylphenylacetaldehyde is used in perfumery and food flavouring.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(P-Isopropylphenyl)-acetaldehyde	HMDB
4-(1-Methylethyl)-benzeneacetaldehyde	HMDB
4-(1-Methylethyl)benzeneacetaldehyde	HMDB
4-(1-Methylethyl)benzeneacetaldehyde, 9ci	HMDB
4-Isopropyl phenylacetaldehyde	HMDB
Cortexal	HMDB
Cuminic acetaldehyde	HMDB
Cumyl acetaldehyde	HMDB
Cumylacetaldehyde	HMDB
FEMA 2954	HMDB
Homocuminic aldehyde	HMDB
P-Cymene-7-carboxaldehyde	HMDB
P-Cymene-7-carboxaldehyde, 8ci	HMDB
P-Isopropylphenylacetaldehyde	HMDB
p-Isopropyl phenylacetaldehyde	MeSH
Para-isopropyl phenylacetaldehyde	MeSH

Chemical Formula

C₁₁H₁₄O

Average Molecular Mass

162.228 g/mol

Monoisotopic Mass

162.104 g/mol

CAS Registry Number

4395-92-0

IUPAC Name

2-[4-(propan-2-yl)phenyl]acetaldehyde

Traditional Name

4-isopropyl phenylacetaldehyde

SMILES

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

InChI Identifier

InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3

InChI Key

FSKGFRBHGXIDSA-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

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenylpropane
Phenylacetaldehyde
Cumene
Benzenoid
Monocyclic benzene moiety
Alpha-hydrogen aldehyde
Organooxygen compound
Carbonyl group
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.086 g/L	ALOGPS
logP	3.18	ALOGPS
logP	2.7	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.09	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	3	ChemAxon
Refractivity	50.63 m³·mol⁻¹	ChemAxon
Polarizability	18.99 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	splash10-015a-3900000000-135cb8c6755fa2f1ecb2	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	splash10-03di-0900000000-3f03da931de96627e19b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-1900000000-6c82dc1c184177261701	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gc3-5900000000-abce8e76d0e5ac819246	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-429168d1d24528f6c019	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-5a782e909bcbf04d1f81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9800000000-f0700675643ef7601f29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0296-4900000000-969e4e877be71e0eedd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-03d8e242be18c896b538	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9800000000-aff1a108365a7b9716b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-bd5a0b9e0df7744b272c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-799dfe75a871318ab867	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-8900000000-2fc3cc0a6e7414a6dbed	Spectrum