Showing Compound 4-Isopropylbenzoic acid (FDB013929)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:59 UTC

Update date

2019-11-26 03:09:18 UTC

Primary ID

FDB013929

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Isopropylbenzoic acid

Description

4-Isopropylbenzoic acid, also known as cumic acid or 4-(1-methylethyl)benzoate, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on 4-Isopropylbenzoic acid.

CAS Number

536-66-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
4-(1-Methylethyl)-benzoic acid	HMDB
4-(1-Methylethyl)benzoate	Generator
4-(1-Methylethyl)benzoic acid	ChEBI
4-(1-Methylethyl)benzoic acid, 9ci	HMDB
4-(1-Methylethyl)benzoic acid, 9CI	db_source
4-(Propan-2-yl)benzoic acid	HMDB
4-(propan-2-yl)benzoic acid	biospider
4-Isopropylbenzoate	Generator
4-Isopropylbenzoic acid	ChEBI
4-Propan-2-ylbenzoate	Generator

Showing 1 to 10 of 28 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12O2

IUPAC name

4-(propan-2-yl)benzoic acid

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

Isomeric SMILES

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

Average Molecular Weight

164.204

Monoisotopic Molecular Weight

164.083729626

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	d4 1.16	DFC
Experimental logP	3.40	HANSCH,C ET AL. (1995)
Experimental pKa	pKa1 4.36 (25°)	DFC
Experimental Water Solubility	0.151 mg/mL at 25 oC	STEPHEN,H & STEPHEN,T (1963)
Isoelectric point	Not Available
Mass Composition	C 73.15%; H 7.37%; O 19.49%	DFC
Melting Point	Mp 117-118°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Isopropylbenzoic acid, non-derivatized, GC-MS Spectrum	splash10-0fmm-1920000000-9ba5c2ba437afcaccb5c	Spectrum
GC-MS	4-Isopropylbenzoic acid, non-derivatized, GC-MS Spectrum	splash10-0fmm-1920000000-9ba5c2ba437afcaccb5c	Spectrum
Predicted GC-MS	4-Isopropylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-2900000000-cea1ff1e3c33d541d0a3	Spectrum
Predicted GC-MS	4-Isopropylbenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9630000000-a3b0b91819234895d2fd	Spectrum
Predicted GC-MS	4-Isopropylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Isopropylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-7c3ba8dd3d96d5068414	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-f75e646d4bf6e224878b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-ed664f66377664324445	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-a302fe096dbf58098b85	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0900000000-e762053fdf0cef76811c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0900000000-515bab2d5d7f08893797	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbd-4900000000-6159ae29376d553623ee	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-072170d646d6f1372fb2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0900000000-b93b896ef35b4c1ede9e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3900000000-c6ecb319a8a4661f78c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-798f83fde0f53d0b19d0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-2900000000-cc737492d35c24e923a7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9500000000-b97df83159f595b8acd0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-8db47caa9667c101bd0f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0900000000-b58ee206173547f641f3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-9600000000-2e53de283919c1fb5931	2021-09-24	View Spectrum