Grundinformationen
- Standard-SMILES
CC(C)(C)c1ccc(C(=O)O)cc1- InChIKey
KDVYCTOWXSLNNI-UHFFFAOYSA-N- Summenformel
- C11H14O2
- Durchschnittliche Molmasse
- 178,23 g/mol
- Monoisotopische Masse
- 178,09937969
Überblick
4-t-Butylbenzoic acid is an alkylbenzene.
Namen und Bezeichner
- Bevorzugter Name
- 4-tert-Butylbenzoic acid
- IUPAC
- 4-tert-butylbenzoic acid
- Lokaler Name
- 4-tert-Butylbenzoesäure
- Englischer Name
- 4-tert-Butylbenzoic acid
- Summenformel
- C11H14O2
- Molmasse
- 178.23
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
98-73-7- PubChem CID
- 7403
- DTXSID
DTXSID0040703- ChEMBL
CHEMBL93746- ChEBI
CHEBI:34443- UNII
- 43Z7T3VN0R
- EC Number
- 202-696-3
- Nikkaji
- J35.624G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 183
Experimentelle und physikochemische Eigenschaften
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
Dry Powder; Liquid
Colorless or white solid; [CHEMINFO] Beige chips or powder; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- 162 · 162-165 °C(lit.)
- Siedepunkt
- 280 °C · 280°C
- Dichte
- 1.045 g/cm3 · 1.045 g/cm3 (30°C)
- Dampfdruck
- 0.01 hPa · <0.01 hPa (20 °C)
- Brechungsindex
- 1.5201 · 1.5201 (estimate)
- Flammpunkt
- 180 °C · 180 °C
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 12.6 g/l · 12.6g/l
- pka
- 4.38 · 4.38(at 25℃)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- PH
- 3.9 · 3.9 (H2O, 20℃)(saturated solution)
- Wasserlöslichkeit
- 0.07 g/L · 0.07 g/L (20 ºC)
- BRN
- 607545 · 607545
- Henry's Law Constant
- 3.5 · 3.5×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMINGFRAGRANCE
- InChI
- 1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
- InChIKey
- KDVYCTOWXSLNNI-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(cc1)C(O)=O
- LogP
- 3.4 at · 3.4 at 21℃
- CAS Datenbank
- 98 · 98-73-7(CAS DataBase Reference)
- NIST chemische Informationen
- Benzoic acid, p-tert-butyl-(98-73-7)
- EPA chemische Informationen
- p-tert-Butylbenzoic acid (98-73-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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]
Gefahrenhinweise
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
Acute Tox. 4 (87.7%)
Acute toxicity - category 4
Acute toxicity (Oral) - Category 4
Acute toxicity (Oral) - Category 4
Acute toxicity (Oral) - Category 4
Repr. 1B
Sicherheit und Schutzausrüstung
Exposure Control and Personal Protection2.0 [mg/m3], inhalable fraction[German Research Foundation (DFG)]
Threshold Limit Values (TLV)0.1 [mg/m3], inhalable fraction and vapor
Protective Action Criteria (PAC)
4.0 [mg/m3]
14 [mg/m3]
84 [mg/m3]
Toxikologische Informationen
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Human Toxicity ExcerptsACUTE EFFECTS ON SKIN: MILD IRRITANT /FROM TABLE/
Non-Human Toxicity ExcerptsP-TERT-BUTYLBENZOIC ACID INHIBITED FATTY ACID FORMATION AND GLUCOSE FORMATION IN ISOLATED RAT HEPATOCYTES. IT DECR HEPATOCYTE COENZYME A, ACETYL COENZYME A & CITRATE CONCN.
Probable Routes of Human ExposureOCCUPATIONAL EXPOSURE TO P-TERT-BUTYLBENZOIC ACID, HAD NO APPARENT CLIN OR EPIDEMIOL EFFECT ON TESTICULAR FUNCTION OF 90 WORKERS EXPOSED TO VARYING LEVELS. NO ADVERSE EFFECTS WERE SEEN IN HEPATIC, RENAL FUNCTION OR HEMATOPOIESIS.
Toxicity DataLC50 (rat) > 1,900 mg/m3/4h
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29163900
- RTECS-Nr.
- DG4708000
- risk_code
- 20/22-62-51/53-48/20/21/22-24
- Toxizität
- LD50 orally in Rabbit: 473 - 735 mg/kg
- hazard_code
- Xn,N,T
- safety_code
- 22-24/25-61-45-36/37/39-28A
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Giftige Stoffe Daten
- 98-73-7(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Repr. 1BSTOT RE 1
- Selbstentzündungstemperatur
- >510 °C
Chemie und Industrie
Pharmakologische Informationen
Absorption, Distribution and Excretion...NOT ABSORBED THROUGH SKIN /FROM TABLE/
Verwendung und Herstellung
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
Anwendungen
Beschreibung4-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.
Verwenden4-tert-Butylbenzoic acid was used as a potent yeast sirtuin (Sir2p) inhibitor.
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