3-phenylpropyl 3-methylbutanoate

• ChemBase ID: 145573
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: CC(C)CC(=O)OCCCc1ccccc1
• Canonical SMILES: CC(CC(=O)OCCCc1ccccc1)C
• InChI: InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
• InChIKey: LBNFCOMOXOWXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropyl 3-methylbutanoate
• IUPAC Traditional name: 3-phenylpropyl 3-methylbutanoate
• Synonyms: 3-Phenylpropyl-β-methylbutyrate; Hydrocinnamyl isovalerate; 3-Phenylpropyl isovalerate; 异戊酸3-苯丙酯

Database IDs

• CAS Number: 5452-07-3
• EC Number: 226-692-6
• PubChem SID: 24901382; 162239778
• PubChem CID: 62578
• FEMA ID: 2899
• Council of Europe Number: 462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8123748
• LogD (pH = 7.4): 3.8123748
• Log P: 3.8123748
• Molar Refractivity: 65.1579 cm^3
• Polarizability: 25.832699 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 285 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)
• Organoleptic: plum; raspberry; strawberry

Safety Information

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

Product Information

• Purity: ≥99%
• Linear Formula: (CH3)2CHCH2CO2(CH2)3C6H5

DETAILS

Sigma Aldrich - W289906

Packaging
1 sample in glass bottle
100 g in glass bottle