propan-2-yl 3-phenylprop-2-enoate

• ChemBase ID: 106884
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: CC(C)OC(=O)/C=C/c1ccccc1
• Canonical SMILES: CC(OC(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3
• InChIKey: RGACABDFLVLVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-phenylprop-2-enoate; propan-2-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: isopropyl 3-phenylprop-2-enoate; isopropyl (2E)-3-phenylprop-2-enoate
• Synonyms: ISOPROPYL CINNAMATE; Isopropyl 3-phenylpropenoate; Isopropyl cinnamate; Cinnamic acid isopropyl ester; 3-苯基-2-丙烯酸-1-甲乙酯; 肉桂酸异丙酯

Database IDs

• CAS Number: 7780-06-5
• EC Number: 231-949-0
• MDL Number: MFCD00048292
• Beilstein Number: 1908938
• PubChem SID: 162093223; 24901409; 24878195
• PubChem CID: 5273464
• FEMA ID: 2939
• Council of Europe Number: 325
• Flavis Number: 9.732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2886965
• LogD (pH = 7.4): 3.2886965
• Log P: 3.2886965
• Molar Refractivity: 56.9964 cm^3
• Polarizability: 21.979313 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 268-270°C; 273 °C(lit.)
• Flash Point: 110 °C; 230 °F; 94°C(201°F)
• Density: 1.02 g/mL at 25 °C(lit.); 1.032
• Refractive Index: 1.5450; n20/D 1.545; n20/D 1.546(lit.)
• Organoleptic: balsam; fruity

Safety Information

• RTECS: GD9625000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 95+%; 98%
• Grade: FG; Halal; Kosher
• Linear Formula: C6H5CH=CHCO2CH(CH3)2