4-tert-butyl benzoic acid

4-(1,1-dimethylethyl)benzoic acid

CAS: 98-73-7 C11 H14 O2 MW: 178.23098000

Identification

Name4-tert-butyl benzoic acid
IUPAC4-tert-butylbenzoic acid
CAS Number98-73-7
EINECS202-696-3
FDA UNII43Z7T3VN0R
Molecular FormulaC11 H14 O2
Molecular Weight178.23098000
MDL NumberMFCD00002563
Nikkaji NumberJ35.624G
Beilstein0607545
XlogP33.90 (est)

Regulatory

Physical Properties

Assay 95.00 to 100.00
Food Chemicals Codex Listed No
Melting Point 164.50 °C. @ 760.00 mm Hg
Boiling Point 283.34 °C. @ 760.00 mm Hg (est)
Vapor Pressure 0.001000 mmHg @ 25.00 °C. (est)
Flash Point 275.00 °F. TCC ( 134.90 °C. ) (est)
logP (o/w) 3.850
Soluble in water, 28 mg/L @ 25 °C (exp)

Cosmetic Information

CosIngcosmetic data
Cosmetic Usesantimicrobial agents

No sensory data available

Safety Information

Preferred SDSView
Oral/Parenteral Toxicityintraperitoneal-mouse LD50 242 mg/kg
Dermal Toxicityskin-rabbit LD50 > 900 mg/kg
Inhalation Toxicityinhalation-rat LC50 > 1900 mg/m3/4H

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements', 'PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE\nBLOOD: HEMORRHAGE\nBEHAVIORAL: TREMOR']

Safety in Use

Categoryantimicrobial agents
Recommendation for 4-tert-butyl benzoic acid usage levels up tonot for fragrance use.
Recommendation for 4-tert-butyl benzoic acid flavor usage levels up tonot for flavor use.

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Potential Uses

None Found

Natural Occurrence

not found in nature

Synonyms

benzoic acid, 4- (1,1-dimethylethyl)- benzoic acid, 4-(1,1-dimethylethyl)- benzoic acid, 4-(tert-butyl)- benzoic acid, 4-t-butyl- benzoic acid, 4-tert-butyl- benzoic acid, p-tert-butyl- 4-tert- butyl-benzoic acid 4-tert- butyl-benzoicacid 4-(tert- butyl)benzoic acid 4-tert- butylbenzoic acid p-tert- butylbenzoic acid 4-tert- butylbenzoicacid 4-(1,1- dimethylethyl)benzoic acid 4-(2- methyl-2-propanyl)benzoic acid TBBA PubMed: Evaluation of benzoic acid derivatives as sirtuin inhibitors. PubMed: Multilayered textile coating based on a β-cyclodextrin polyelectrolyte for the controlled release of drugs. PubMed: Programed nebulizing-gas pressure mode for quantitative capillary electrophoresis-mass spectrometry analysis of endocrine disruptors in honey. PubMed: Characterization of the antibacterial activity and the chemical components of the volatile oil of the leaves of Rubus parvifolius L. PubMed: Novel Bradykinin Analogues Modified in the N-Terminal Part of the Molecule with a Variety of Acyl Substituents. PubMed: Tetra-kis(μ-4-tert-butyl-benzoato)-κO:O,O';κO,O':O';κO:O'-bis-[aqua-bis-(4-tert-butyl-benzoato-κO,O')(4-tert-butyl-benzoic acid-κO)praseodymium(III)]. PubMed: FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid. PubMed: Tetra-kis(μ-4-tert-butyl-benzoato)-κO:O';κO,O':O';κO:O,O'-bis-[aqua-(4-tert-butyl-benzoato-κO,O')(4-tert-butyl-benzoic acid-κO)neodymium(III)]. PubMed: Determination of endocrine disruptors in honey by CZE-MS using restricted access materials for matrix cleanup. PubMed: A confirmatory method for the determination of phenolic endocrine disruptors in honey using restricted-access material-liquid chromatography-tandem mass spectrometry. PubMed: 4-tert-Butyl-amino-3-nitro-benzoic acid. PubMed: Binding of alkylphenols and alkylated non-phenolics to rainbow trout (Oncorhynchus mykiss) hepatic estrogen receptors. PubMed: Determination of endocrine-disrupting compounds in cereals by pressurized liquid extraction and liquid chromatography-mass spectrometry. Study of background contamination. PubMed: Determination of weakly acidic endocrine-disrupting compounds by liquid chromatography-mass spectrometry with post-column base addition. PubMed: Host-guest assembly of ligand systems for metal ion complexation. Synergistic solvent extraction of copper(II) and silver(I) by 1,4,8,11-tetrabenzyl-1,4,8,11-tetraazacyclodecane in combination with carboxylic acids. PubMed: Self-assembly directed by NH...O hydrogen bonding: new layered molecular arrays derived from 4-tert- butylbenzoic acid and aliphatic diamines. PubMed: Determination of endocrine disruptors in water after derivatization with N-methyl-N-(tert.-butyldimethyltrifluoroacetamide) using gas chromatography with mass spectrometric detection. PubMed: Hypoglycemic prodrugs of 4-(2,2-dimethyl-1-oxopropyl)benzoic acid. PubMed: Micellar acid-base potentiometric titrations of weak acidic and/or insoluble drugs. PubMed: Effects of selenite on O2 consumption, glutathione oxidation and NADPH levels in isolated hepatocytes and the role of redox changes in selenite toxicity. PubMed: Inhibition of hepatic gluconeogenesis and lipogenesis by benzoic acid, p-tert.-butylbenzoic acid, and a structurally related hypolipidemic agent SC-33459. PubMed: Testicular function of men occupationally exposed to para-tertiary butyl benzoic acid.