methyl 4-tert-butylbenzoate

• ChemBase ID: 85453
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=C(c1ccc(cc1)C(C)(C)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(C)(C)C
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-tert-butylbenzoate
• IUPAC Traditional name: methyl 4-tert-butylbenzoate
• Synonyms: Methyl 4-tert-butylbenzoate; 4-tert-Butylbenzoic acid methyl ester; methyl 4-(tert-butyl)benzoate; 4-叔丁基苯甲酸甲酯

Database IDs

• CAS Number: 26537-19-9
• EC Number: 247-768-5
• MDL Number: MFCD00008835
• PubChem SID: 24850215; 162072569
• PubChem CID: 97433

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.521779
• LogD (pH = 7.4): 3.521779
• Log P: 3.521779
• Molar Refractivity: 56.7492 cm^3
• Polarizability: 22.034643 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-124 °C/9 mmHg(lit.); 122-124°C/10mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 0.995; 0.995 g/mL at 25 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.51(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98+%; 99%
• Linear Formula: (CH3)3CC6H4CO2CH3

DETAILS

Sigma Aldrich - 167533

Packaging
25 g in glass bottle