(2E)-3-phenylprop-2-en-1-yl propanoate

• ChemBase ID: 145151
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: CCC(=O)OC/C=C/c1ccccc1
• Canonical SMILES: CCC(=O)OC/C=C/c1ccccc1
• InChI: InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+
• InChIKey: KGDJMNKPBUNHGY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenylprop-2-en-1-yl propanoate
• IUPAC Traditional name: (2E)-3-phenylprop-2-en-1-yl propanoate
• Synonyms: trans-Cinnamyl propionate; Propionic acid cinnamyl ester; Cinnamyl propionate; 丙酸桂酯; 肉桂醇丙酸酯

Database IDs

• CAS Number: 103-56-0; 78761-38-3
• EC Number: 203-124-5
• MDL Number: MFCD00048610
• PubChem SID: 162239361; 24900963
• PubChem CID: 5355850
• FEMA ID: 2301
• Council of Europe Number: 414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.957473
• LogD (pH = 7.4): 2.957473
• Log P: 2.957473
• Molar Refractivity: 56.9709 cm^3
• Polarizability: 21.980532 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 289 °C(lit.)
• Flash Point: 100°C(212°F); 113 °C; 235.4 °F
• Density: 1.032 g/mL at 25 °C(lit.); 1.04
• Refractive Index: n20/D 1.535(lit.)
• Organoleptic: balsam; spicy; fruity

Safety Information

• RTECS: GE2360000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97%; 97%
• Grade: Kosher
• Linear Formula: C2H5CO2CH2CH=CHC6H5

DETAILS

Sigma Aldrich - W230103

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum