(4-methylphenyl)methyl acetate

• ChemBase ID: 89770
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O(Cc1ccc(cc1)C)C(=O)C
• Canonical SMILES: CC(=O)OCc1ccc(cc1)C
• InChI: InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3
• InChIKey: WDCUPFMSLUIQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)methyl acetate
• IUPAC Traditional name: P-methylbenzyl acetate
• Synonyms: p-METHYLBENZYL ACETATE; 4-Methylbenzyl acetate; 4-Methylbenzyl acetate 98+%; 4-甲基苄醇乙酯

Database IDs

• CAS Number: 2216-45-7
• EC Number: 218-689-3
• MDL Number: MFCD00017234
• Beilstein Number: 2046163
• PubChem SID: 162076626
• PubChem CID: 75187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1604428
• LogD (pH = 7.4): 2.1604428
• Log P: 2.1604428
• Molar Refractivity: 47.0666 cm^3
• Polarizability: 18.374481 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: ca 100°C/10mm; ca 100°C/10mm
• Density: 1.03; 1.030
• Refractive Index: 1.501; 1.5010

Safety Information

• RTECS: DA4940000
• TSCA Listed: 是
• GHS Hazard statements: H303-H313
• GHS Precautionary statements: P312

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05201459

MP Biomedicals Rare Chemical collection