butyl 3-phenylprop-2-enoate

• ChemBase ID: 109896
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CCCCOC(=O)/C=C/c1ccccc1
• Canonical SMILES: CCCCOC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3
• InChIKey: OHHIVLJVBNCSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-phenylprop-2-enoate; butyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: butyl 3-phenylprop-2-enoate; butyl cinnamate
• Synonyms: CINNAMYL-n-BUTYRATE; Cinnamic acid n-butyl ester; n-Butyl cinnamate; 正丁基肉桂酸酯

Database IDs

• CAS Number: 538-65-8
• EC Number: 208-699-6
• MDL Number: MFCD00051560
• Beilstein Number: 2328067
• Merck Index: 142299
• PubChem SID: 162095845
• PubChem CID: 5273465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8392127
• LogD (pH = 7.4): 3.8392127
• Log P: 3.8392127
• Molar Refractivity: 61.7026 cm^3
• Polarizability: 23.824385 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-144°C/12mm
• Flash Point: 90°C(194°F)
• Density: 1.028
• Refractive Index: 1.5420

Safety Information

• RTECS: GD8425000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05212934

MP Biomedicals Rare Chemical collection