propyl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 287420
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O=C(OCCC)/C=C/c1ccccc1
• Canonical SMILES: CCCOC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
• InChIKey: OLLPXZHNCXACMM-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: propyl cinnamate
• Synonyms: Cinnamic acid n-propyl ester; n-Propyl cinnamate; Propyl cinnamate; 肉桂酸正丙酯

Database IDs

• CAS Number: 7778-83-8
• EC Number: 231-916-0
• MDL Number: MFCD00051556
• Beilstein Number: 2044816
• PubChem SID: 180672951
• PubChem CID: 5270647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.394644
• LogD (pH = 7.4): 3.394644
• Log P: 3.394644
• Molar Refractivity: 57.1016 cm^3
• Polarizability: 21.979313 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 282-284°C
• Flash Point: >99°C(210°F)
• Density: 1.025
• Refractive Index: 1.5520

Safety Information

• RTECS: GE0525000
• TSCA Listed: 是

Product Information

• Purity: 95+%; 98%