benzyl pentanoate

• ChemBase ID: 156857
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CCCCC(=O)OCc1ccccc1
• Canonical SMILES: CCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
• InChIKey: YZJCDVRXBOPXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl pentanoate
• IUPAC Traditional name: benzyl pentanoate
• Synonyms: Valeric acid benzyl ester; Benzyl valerate; 戊酸苯甲酯; 戊酸苄酯

Database IDs

• CAS Number: 10361-39-4
• EC Number: 233-789-7
• MDL Number: MFCD00053798
• Beilstein Number: 1950456
• PubChem SID: 24872826; 162250994
• PubChem CID: 82584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2366946
• LogD (pH = 7.4): 3.2366946
• Log P: 3.2366946
• Molar Refractivity: 55.8543 cm^3
• Polarizability: 22.139572 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.994 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.490

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 26-36/37/39

Product Information

• Purity: ≥99.5% (GC)
• Grade: puriss. p.a.; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)2CH2COOCH2C6H5