EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

4-tert-butyl benzoic acid
4-(1,1-dimethylethyl)benzoic acid

Supplier Sponsors

Name:4-tert-butylbenzoic acid
CAS Number: 98-73-7Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:202-696-3
FDA UNII: 43Z7T3VN0R
Nikkaji Web:J35.624G
Beilstein Number:0607545
MDL:MFCD00002563
XlogP3:3.90 (est)
Molecular Weight:178.23098000
Formula:C11 H14 O2
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:antimicrobial agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
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)
 water, 28.94 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: antimicrobial agents
fragrance
 
Suppliers:
BOC Sciences
For experimental / research use only.
4-tert-Butylbenzoic Acid 98%
Charkit Chemical
BUTYLBENZOIC ACID, 4-TERT-
Connect Chemicals
p-tert.Butylbenzoic acid
EMD Millipore
For experimental / research use only.
4-tert-Butylbenzoic Acid
sds
Matrix Scientific
For experimental / research use only.
4-tert-Butylbenzoic acid, 95+%
sds
Penta International
p-tert-BUTYL BENZOIC ACID
Santa Cruz Biotechnology
For experimental / research use only.
4-tert-Butylbenzoic Acid
Sigma-Aldrich: Aldrich
For experimental / research use only.
4-tert-Butylbenzoic acid 99%
sds
TCI AMERICA
For experimental / research use only.
4-tert-Butylbenzoic Acid >99.0%(T)
sds
 
Safety Information:
Preferred SDS: View
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intraperitoneal-mouse LD50 242 mg/kg
BLOOD: HEMORRHAGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.

oral-mouse LD50 568 mg/kg
PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BLOOD: HEMORRHAGE BEHAVIORAL: TREMOR
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.

intravenous-rat LD50 > 200 mg/kg
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.

oral-rat LD50 473 mg/kg
BEHAVIORAL: ATAXIA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.

Dermal Toxicity:
skin-rabbit LD50 > 900 mg/kg
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.

skin-rat LD50 300 mg/kg
BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 29, 1993.

Inhalation Toxicity:
inhalation-rat LC50 > 1900 mg/m3/4H
United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0382-0440S
 
Safety in Use Information:
Category:
antimicrobial agents
Recommendation for 4-tert-butyl benzoic acid usage levels up to:
 not for fragrance use.
 
Recommendation for 4-tert-butyl benzoic acid flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):98-73-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7403
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
4-tert-butylbenzoic acid
Chemidplus:0000098737
RTECS:DG4708000 for cas# 98-73-7
 
References:
 4-tert-butylbenzoic acid
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:98-73-7
Pubchem (cid):7403
Pubchem (sid):134971458
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C14535
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2916.39.7900
ChemSpider:View
Wikipedia:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 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
 

Articles:

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.
 
Notes:
None found
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