prop-2-en-1-yl benzoate

• ChemBase ID: 108708
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C=CCOC(=O)c1ccccc1
• Canonical SMILES: C=CCOC(=O)c1ccccc1
• InChI: InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
• InChIKey: LYJHVEDILOKZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl benzoate
• IUPAC Traditional name: prop-2-en-1-yl benzoate
• Synonyms: ALLYL BENZOATE

Database IDs

• CAS Number: 583-04-0
• PubChem SID: 162094606
• PubChem CID: 11406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7079725
• LogD (pH = 7.4): 2.7079725
• Log P: 2.7079725
• Molar Refractivity: 47.246 cm^3
• Polarizability: 18.18856 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208403

MP Biomedicals Rare Chemical collection