ethenyl 4-tert-butylbenzoate

• ChemBase ID: 147053
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CC(C)(C)c1ccc(cc1)C(=O)OC=C
• Canonical SMILES: C=COC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H16O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h5-9H,1H2,2-4H3
• InChIKey: ZLHVSEPPILCZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl 4-tert-butylbenzoate
• IUPAC Traditional name: ethenyl 4-tert-butylbenzoate
• Synonyms: Vinyl 4-tert-butylbenzoate; 4-叔丁基苯甲酸乙烯酯

Database IDs

• CAS Number: 15484-80-7
• EC Number: 239-510-5
• MDL Number: MFCD00080692
• PubChem SID: 162241245; 24863770
• PubChem CID: 84940

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0264535
• LogD (pH = 7.4): 4.0264535
• Log P: 4.0264535
• Molar Refractivity: 60.4414 cm^3
• Polarizability: 23.63998 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C/0.5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.518(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CC6H4CO2CH=CH2

DETAILS

Sigma Aldrich - 380806

Packaging
100 mL in poly bottle