ContaminantDB: 4-Isopropylbenzoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:59:33 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029185

Identification

Common Name

4-Isopropylbenzoic acid

Class

Small Molecule

Description

A cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(1-Methylethyl)benzoic acid	ChEBI
4-Propan-2-ylbenzoic acid	ChEBI
Cumic acid	ChEBI
Cuminic acid	ChEBI
p-Isopropylbenzoic acid	ChEBI
4-(1-Methylethyl)benzoate	Generator
4-Propan-2-ylbenzoate	Generator
Cumate	Generator
Cuminate	Generator
p-Isopropylbenzoate	Generator
4-Isopropylbenzoate	Generator
4-(1-Methylethyl)-benzoic acid	HMDB
4-(1-Methylethyl)benzoic acid, 9ci	HMDB
4-(Propan-2-yl)benzoic acid	HMDB
Benzoic acid, P-isopropyl- (8ci)	HMDB
P-Cumate	HMDB, Generator, MeSH
P-Cumic acid	HMDB
P-Isopropyl-benzoic acid	HMDB
4-Isopropylbenzoic acid	ChEBI

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Mass

164.204 g/mol

Monoisotopic Mass

164.084 g/mol

CAS Registry Number

536-66-3

IUPAC Name

4-(propan-2-yl)benzoic acid

Traditional Name

4-isopropylbenzoic acid

SMILES

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

InChI Identifier

InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

InChI Key

CKMXAIVXVKGGFM-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
Benzoic acid or derivatives
Benzoic acid
Cumene
Phenylpropane
Benzoyl
Monocyclic benzene moiety
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cumic acid (CHEBI:28122 )

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	0.28 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.88	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.5 m³·mol⁻¹	ChemAxon
Polarizability	18.08 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fmm-1920000000-9ba5c2ba437afcaccb5c	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fmm-1920000000-9ba5c2ba437afcaccb5c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2900000000-cea1ff1e3c33d541d0a3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9630000000-a3b0b91819234895d2fd	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-7c3ba8dd3d96d5068414	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-f75e646d4bf6e224878b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-ed664f66377664324445	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-a302fe096dbf58098b85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0900000000-e762053fdf0cef76811c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0900000000-515bab2d5d7f08893797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbd-4900000000-6159ae29376d553623ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-072170d646d6f1372fb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0900000000-b93b896ef35b4c1ede9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3900000000-c6ecb319a8a4661f78c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-798f83fde0f53d0b19d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-2900000000-cc737492d35c24e923a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9500000000-b97df83159f595b8acd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-8db47caa9667c101bd0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0900000000-b58ee206173547f641f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-9600000000-2e53de283919c1fb5931	Spectrum