propan-2-yl 2-phenylacetate

• ChemBase ID: 149372
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(C)OC(=O)Cc1ccccc1
• Canonical SMILES: CC(OC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C11H14O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: SSMBXPJYHMZLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-phenylacetate
• IUPAC Traditional name: isopropyl 2-phenylacetate
• Synonyms: Isopropyl phenylacetate; Phenylacetic acid isopropyl ester; 苯乙酸异丙酯

Database IDs

• CAS Number: 4861-85-2
• EC Number: 225-468-5
• MDL Number: MFCD00051546
• Beilstein Number: 1866839
• PubChem SID: 162243539; 24901418
• PubChem CID: 62553
• FEMA ID: 2956
• Council of Europe Number: 2158
• Flavis Number: 9.786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.530271
• LogD (pH = 7.4): 2.530271
• Log P: 2.530271
• Molar Refractivity: 51.3021 cm^3
• Polarizability: 20.298336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-165 °C/12 mmHg(lit.); 252-254°C
• Flash Point: 107 °C; 107°C(225°F); 224.6 °F
• Density: 1.001 g/mL at 25 °C(lit.); 1.01
• Refractive Index: 1.4880; n20/D 1.488(lit.)
• Organoleptic: honey; wine-like; ethereal; rose

Safety Information

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

Product Information

• Purity: ≥99%; 98%
• Grade: NI
• Linear Formula: C6H5CH2CO2CH(CH3)2

DETAILS

Sigma Aldrich - W295604

Packaging
1 kg in glass bottle
1 sample in glass bottle