1-phenylethyl propanoate

• ChemBase ID: 108614
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCC(=O)OC(C)c1ccccc1
• Canonical SMILES: CCC(=O)OC(c1ccccc1)C
• InChI: InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
• InChIKey: WCIQNYOXLZQQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethyl propanoate
• IUPAC Traditional name: 2-phenethyl propionate
• Synonyms: 2-Phenethyl propionate; Styrallyl propionate; 1-Phenylethyl propionate; STYRALLYL PROPIONATE; Phenethyl propionate; Propionic acid 2-phenylethyl ester; 2-Phenylethyl propionate; 丙酸苏合香酯; 丙酸1-苯乙酯; 2-苯基乙基 丙酸酯

Database IDs

• CAS Number: 120-45-6; 122-70-3
• EC Number: 204-567-7; 204-397-3
• MDL Number: MFCD00009305; MFCD00027008
• PubChem SID: 162094399
• PubChem CID: 31225; 8432
• Chemspider ID: 8125
• Wikipedia Title: 2-Phenethyl_propionate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7641323
• LogD (pH = 7.4): 2.7641323
• Log P: 2.7641323
• Molar Refractivity: 51.0711 cm^3
• Polarizability: 20.295256 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245°C; 91-92 °C/5 mmHg(lit.)
• Flash Point: 106°C(223°F); 201.2 °F; 94 °C
• Density: 1.007; 1.007 g/ml at 25 °C; 1.007 g/mL at 25 °C(lit.)
• Refractive Index: 1.4940; n20/D 1.49(lit.)

Safety Information

• RTECS: DP0620000; UF6488000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C2H5CO2CH(CH3)C6H5

DETAILS

MP Biomedicals - 05208072

MP Biomedicals Rare Chemical collection