Methyl-4-tert-butylbenzoat

Methyl p-tert-butylbenzoate

HCID 97433CAS 26537-19-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: UPIJOAFHOIWPLT-UHFFFAOYSA-N
Summenformel: C12H16O2
Durchschnittliche Molmasse: 192,25 g/mol
Monoisotopische Masse: 192,11502975

Namen und Bezeichner

Bevorzugter Name: Methyl p-tert-butylbenzoate
IUPAC: methyl 4-tert-butylbenzoate
Lokaler Name: Methyl-4-tert-butylbenzoat
Englischer Name: Methyl 4-tert-butylbenzoate
Summenformel: C12H16O2
Molmasse: 192.25

Namen und Synonyme

Methyl 4-tert-butylbenzoate26537-19-9Methyl p-tert-butylbenzoateBenzoic acid, 4-(1,1-dimethylethyl)-, methyl esterMETHYL 4-T-BUTYLBENZOATE8VK4O27JMTBenzoic acid, p-tert-butyl-, methyl esterEINECS 247-768-5NSC-122690AI3-21414DTXSID10885360EC 247-768-5

Weitere Namen anzeigen

RARECHEM AL BF 0269TIMTEC-BB SBB000305Methyl 4-tert-butylbenzoatbutylbenzoicacidmethylesterMethyl 4-Tert-ButhylbenzoateMethyl4-tert-Butylbenzoate>4-tert-Butylbenzoic acid methyl

NSC 122690P-TERT-BUTYLBENZOIC ACID METHYL ESTERMETHYL 4-(1,1-DIMETHYLETHYL)BENZOATE4-(1,1-DIMETHYLETHYL)BENZOIC ACID METHYL ESTERRefChem:818011DTXCID001024744METHYL 4-T-BUTYLBENZOATE [INCI]Benzoic acid, 4(1,1dimethylethyl), methyl ester

Datenbank-Bezeichner

CAS: 26537-19-9
PubChem CID: 97433
DTXSID: DTXSID10885360
UNII: 8VK4O27JMT
EC Number: 247-768-5
Nikkaji: J47.347B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 195

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

Physical Description · 2 Einträge

Liquid

Clear colorless liquid; [Acros Organics MSDS]

Physikochemische Eigenschaften

Siedepunkt: 122 · 122-124 °C9 mm Hg(lit.)
Dichte: 0.995 g/mL · 0.995 g/mL at 25 °C(lit.)
Dampfdruck: 1.36 hPa · 1.36hPa at 20℃
Brechungsindex: 20 · n20/D 1.51(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Wichte: 0.995 · 0.995
Farbe: Clear colorless to yellow
Wasserlöslichkeit: 35 mg/L · 35mg/L at 20℃
Kosmetik-Inhaltsstoffe Funktionen: FRAGRANCEPERFUMINGFLAVOURING
InChI: 1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
InChIKey: UPIJOAFHOIWPLT-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1)C(C)(C)C
LogP: 4.3 at · 4.3 at 25℃
CAS Datenbank: 26537 · 26537-19-9(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Tert-butylbenzoic acid methyl ester(26537-19-9)
EPA chemische Informationen: 4 · Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester (26537-19-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (97%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 134 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester 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)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

REACH registered substance: Methyl 4-tert-butylbenzoate (EC: 247-768-5)

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Benzoic acid.

Hazard Classes and CategoriesAcute Tox. 4 (99.3%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
safety_code: 24/25
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral