tert-butyl 3-phenylprop-2-enoate

• ChemBase ID: 151794
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CC(C)(C)OC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C13H16O2/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
• InChIKey: AGKLVMVJXDFIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-phenylprop-2-enoate
• IUPAC Traditional name: tert-butyl 3-phenylprop-2-enoate
• Synonyms: trans-tert-Butyl cinnamate; tert-Butyl cinnamate; 反式肉桂酸叔丁酯; 肉桂酸叔丁酯

Database IDs

• CAS Number: 7042-36-6
• MDL Number: MFCD02683498
• PubChem SID: 24874621; 162245940
• PubChem CID: 5385500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5692732
• LogD (pH = 7.4): 3.5692732
• Log P: 3.5692732
• Molar Refractivity: 61.6346 cm^3
• Polarizability: 23.824383 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C/0.12 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H5CH=CHCOOC(CH3)3

DETAILS

Sigma Aldrich - 527432

Packaging
5 mL in glass bottle