2-phenylpropyl butanoate

• ChemBase ID: 137163
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CCCC(=O)OCC(C)c1ccccc1
• Canonical SMILES: CCCC(=O)OCC(c1ccccc1)C
• InChI: InChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
• InChIKey: SKLXPNZDCBPHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropyl butanoate
• IUPAC Traditional name: 2-phenylpropyl butanoate
• Synonyms: Hydratropyl butyrate; 2-Phenylpropyl butyrate; 氢化阿托酰丁酸酯; 2-苯丙基丁酸酯

Database IDs

• CAS Number: 80866-83-7
• EC Number: 279-587-2
• MDL Number: MFCD00009393
• PubChem SID: 162231428
• PubChem CID: 576263
• FEMA ID: 2891
• Council of Europe Number: 285
• Flavis Number: 9.057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.44576
• LogD (pH = 7.4): 3.44576
• Log P: 3.44576
• Molar Refractivity: 60.4799 cm^3
• Polarizability: 23.987234 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4887(lit.)
• Organoleptic: apricot; sweet

Safety Information

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

Product Information

• Purity: ≥98%; 98%
• Grade: Kosher
• Linear Formula: CH3CH2CH2CO2CH2CH(C6H5)CH3