4-tert-Butylbenzoic acid
Basic information
- CAS
98-73-7- Standard SMILES
CC(C)(C)c1ccc(C(=O)O)cc1- InChIKey
KDVYCTOWXSLNNI-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Overview
4-t-Butylbenzoic acid is an alkylbenzene.
Names & identifiers
- Preferred name
- 4-tert-Butylbenzoic acid
- IUPAC
- 4-tert-butylbenzoic acid
- English name
- 4-tert-Butylbenzoic acid
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
4-tert-Butylbenzoic acid98-73-7P-TERT-BUTYLBENZOIC ACIDTBBABenzoic acid, 4-(1,1-dimethylethyl)-4-t-butylbenzoic acidBenzoic acid, p-tert-butyl-Benzoic acid, 4-tert-butyl-DTXSID004070343Z7T3VN0RNSC-4802DTXCID8020703
Show more names
PTBBA4-tbbaC11H14O2p-tert-bbabutylbenzoicacidAKOS BBS-00003714p-tert-butylbenzoicRARECHEM AL BO 06934-tert-Butylbenzoic
RefChem:100513202-696-34-(tert-butyl)benzoic acid4-tert-Butyl-benzoic acidp-t-Butylbenzoic acidNSC 48024-(1,1-dimethylethyl)benzoic acidMFCD00002563
Database identifiers
- CAS
98-73-7- PubChem CID
- 7403
- DTXSID
DTXSID0040703- ChEMBL
CHEMBL93746- ChEBI
CHEBI:34443- UNII
- 43Z7T3VN0R
- EC Number
- 202-696-3
- Nikkaji
- J35.624G
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesBoiling point
PesticidesBiocide
LogP3.59
Density1.142 @ 20°C
Color/FormNEEDLES FROM DILUTE ALCOHOL
SolubilityINSOL IN WATER; VERY SOL IN ALCOHOL & BENZENE
Flash Point158 °C
Melting Point164.5-165.5 °C
Vapor Pressure0.000636 [mmHg]
Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physical Description
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 1% (6 of 575) of reports.
Danger
H302 (87.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: Benzoic acid, 4-(1,1-dimethylethyl)-
Hazard Traits - Reproductive Toxicity
Benzoic acid, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 20-12-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12153
4-t-Butylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 4-(1,1-dimethylethyl)-: Environment tier I assessment
Hazards Summary
The TLV is based on testicular damage seen in acute and subacute animal studies. [ACGIH] A mild skin irritant; [HSDB] Toxic to the liver, kidneys, and peripheral nervous system in animals exposed to doses as low as 106 mg/m3 of dust over 7-11 days; [CHEMINFO] An irritant; Can be absorbed through skin; Effects in high-dose animal studies include convulsions, spastic paralysis with or without sensory change, and renal tubular damage; [MSDSonline] Danger of skin absorption; [MAK]
Hazard Classes and Categories
Chemistry & industry
Pharmacology
Absorption, Distribution and Excretion...NOT ABSORBED THROUGH SKIN /FROM TABLE/
Uses & manufacturing
Uses
Used to modify alkyd resins, to regulate polymerization of polyesters, and to inhibit corrosion; Used as an additive in cutting oils; [CHEMINFO]
Metal Machining [Category: Heat or Machine]
U.S. Production2023: 850,000 - <1,000,000 lb
Consumer UsesDispersing agent
Industry UsesCorrosion inhibitor
Household ProductsCosmetics product ingredient: 4-tert-butylbenzoic acid
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzoic acid, 4-(1,1-dimethylethyl)-: ACTIVE
Applications
Description4-tert-Butylbenzoic acid is obtained by the liquid-phase air oxidation of 4-tert-butyltoluene (prepared from toluene and isobutylene). It is a modifier for alkyd resins and a polymerization regulator for polyesters. It is also used as an additive in cutting oils and as a corrosion inhibitor. It is hydrogenated to afford the fragrance 4- tert-butylbenzaldehyde.
UsesCorrosion inhibitor in cooling fluids
Uses4-tert-Butylbenzoic acid was used as a potent yeast sirtuin (Sir2p) inhibitor.
General Description4-tert-Butylbenzoic acid was determined in water samples by means of liquid chromatography-electrospray ionisation mass spectrometry (LC-ESI-MS).
Related reactions
61 records
Compound notes
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