hex-3-en-1-yl benzoate

• ChemBase ID: 110675
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CC/C=C/CCOC(=O)c1ccccc1
• Canonical SMILES: CC/C=C/CCOC(=O)c1ccccc1
• InChI: InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3
• InChIKey: BCOXBEHFBZOJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-en-1-yl benzoate
• IUPAC Traditional name: hex-3-en-1-yl benzoate
• Synonyms: cis-3-HEXENYLBENZOATE

Database IDs

• CAS Number: 25152-85-6
• PubChem SID: 162095999
• PubChem CID: 5352601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8278375
• LogD (pH = 7.4): 3.8278375
• Log P: 3.8278375
• Molar Refractivity: 62.2755 cm^3
• Polarizability: 23.721754 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true