ContaminantDB: p-tert-Butylbenzoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:56:51 UTC

Update Date

2016-11-09 01:15:16 UTC

Accession Number

CHEM015673

Identification

Common Name

p-tert-Butylbenzoic acid

Class

Small Molecule

Description

para-tert-Butylbenzoic acid (PTBBA) is an organic compound . A substituted benzoic acid, it is used in alkyd resins. This compound is produced by oxidizing para-tert-butyltoluene with air.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
p-Tert-butylbenzoic acid	Kegg
p-Tert-butylbenzoate	Generator
4-Tert-butylbenzoate	Generator
4-Tert-butylbenzoic acid, zinc salt	MeSH
4-Tert-butylbenzoic acid, magnesium salt	MeSH
4-Tert-butylbenzoic acid, barium salt	MeSH
4-Tert-butylbenzoic acid, sodium salt	MeSH
4-Tert-butylbenzoic acid, potassium salt	MeSH
Para-tert-butylbenzoic acid	MeSH
4-Tert-butylbenzoic acid, calcium salt	MeSH
4-Tert-butylbenzoic acid, aluminum salt	MeSH

Chemical Formula

C₁₁H₁₄O₂

Average Molecular Mass

178.231 g/mol

Monoisotopic Mass

178.099 g/mol

CAS Registry Number

98-73-7

IUPAC Name

4-tert-butylbenzoic acid

Traditional Name

4-tert-butylbenzoic acid

SMILES

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

InChI Identifier

InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

InChI Key

KDVYCTOWXSLNNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkylbenzene (CHEBI:34443 )

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	0.15 g/L	ALOGPS
logP	3.32	ALOGPS
logP	3.18	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.22	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	51.98 m³·mol⁻¹	ChemAxon
Polarizability	19.93 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-ed86bc712a225a3cb346	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-5e22b181725eea67b855	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2900000000-0281d30f0307945abe90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-d95c87848ba4d23c2e72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0900000000-1349344a046fe53ed95e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1900000000-a7911d472a85debe1c12	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

Not Available

FooDB ID

Not Available

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

Para-tert-Butylbenzoic acid

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

7403

Kegg Compound ID

C14535

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

p-tert-Butylbenzoic acid (CHEM015673)

Structure for CHEM015673: p-tert-Butylbenzoic acid