propyl benzoate

• ChemBase ID: 111206
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CCCOC(=O)c1ccccc1
• Canonical SMILES: CCCOC(=O)c1ccccc1
• InChI: InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: UDEWPOVQBGFNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl benzoate
• IUPAC Traditional name: propyl benzoate
• Synonyms: n-propyl benzoate; benzoic acid propyl ester; Propyl benzoate; n-PROPYL BENZOATE; Propyl benzoate; 苯甲酸丙酯

Database IDs

• CAS Number: 2315-68-6
• EC Number: 219-020-8
• MDL Number: MFCD00009370
• PubChem SID: 24858554; 162097065
• PubChem CID: 16846
• Chemspider ID: 15965
• Wikipedia Title: Propyl_benzoate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.856053
• LogD (pH = 7.4): 2.856053
• Log P: 2.856053
• Molar Refractivity: 47.3559 cm^3
• Polarizability: 18.428305 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water; miscible with ethanol, diethyl ether
• Apperance: colorless oily liquid, nutty odor
• Melting Point: -51.6 °C
• Boiling Point: 229.5 °C/766 mmHg(lit.); 230 °C
• Flash Point: 208.4 °F; 98 °C; 98 °C
• Density: 1.0230 g/cm^3 at 20 °C; 1.026 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.501(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: C6H5CO2CH2CH2CH3

DETAILS

MP Biomedicals - 05218165

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 307009

Packaging
50 g in glass bottle