3-phenylpropyl acetate

• ChemBase ID: 108495
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(=O)OCCCc1ccccc1
• Canonical SMILES: CC(=O)OCCCc1ccccc1
• InChI: InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
• InChIKey: JRJGKUTZNBZHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropyl acetate
• IUPAC Traditional name: benzenepropanol, acetate
• Synonyms: HYDROCINNAMYL ACETATE; 3-Phenylpropyl acetate; 1-Acetoxy-3-phenylpropane; 3-Phenyl-1-propyl acetate; 乙酸3-苯丙酯; 3-苯基-1-丙基乙酸酯

Database IDs

• CAS Number: 122-72-5
• EC Number: 204-569-8
• MDL Number: MFCD00026216
• PubChem SID: 24901378; 162089297
• PubChem CID: 31226
• FEMA ID: 2890
• Council of Europe Number: 222
• Flavis Number: 9.032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3802514
• LogD (pH = 7.4): 2.3802514
• Log P: 2.3802514
• Molar Refractivity: 51.3814 cm^3
• Polarizability: 20.299767 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 244 °C(lit.); 252°C
• Flash Point: 113 °C; 130°C(266°F); 235.4 °F
• Density: 1.010; 1.012 g/mL at 25 °C(lit.)
• Refractive Index: 1.496; n20/D 1.496(lit.)
• Organoleptic: spicy; floral; fruity; sweet

Safety Information

• RTECS: UB9000000
• German water hazard class: 2
• TSCA Listed: 是
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; 98%
• Grade: Kosher; NI
• Linear Formula: CH3CO2(CH2)3C6H5

DETAILS

MP Biomedicals - 05207593

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W289000

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum