pentyl benzoate

• ChemBase ID: 108360
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CCCCCOC(=O)c1ccccc1
• Canonical SMILES: CCCCCOC(=O)c1ccccc1
• InChI: InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
• InChIKey: QKNZNUNCDJZTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl benzoate
• IUPAC Traditional name: pentyl benzoate
• Synonyms: n-Amyl benzoate; Benzoic acid n-pentyl ester; n-Pentyl benzoate; AMYL BENZOATE; 苯甲酸正戊酯

Database IDs

• CAS Number: 2049-96-9
• EC Number: 218-077-6
• MDL Number: MFCD00048843
• PubChem SID: 162094434
• PubChem CID: 16296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7451904
• LogD (pH = 7.4): 3.7451904
• Log P: 3.7451904
• Molar Refractivity: 56.5579 cm^3
• Polarizability: 22.115297 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 260°C
• Flash Point: 130°C(266°F)
• Density: 0.99; 0.99 g/ml
• Refractive Index: 1.4950

Safety Information

• RTECS: DH6276000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:26-45-36/37/39
• TSCA Listed: 是

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05207092

MP Biomedicals Rare Chemical collection