hex-3-en-1-yl 2-phenylacetate

• ChemBase ID: 110704
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: CC/C=C/CCOC(=O)Cc1ccccc1
• Canonical SMILES: CC/C=C/CCOC(=O)Cc1ccccc1
• InChI: InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3
• InChIKey: FJKFIIYSBXHBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-en-1-yl 2-phenylacetate
• IUPAC Traditional name: hex-3-en-1-yl 2-phenylacetate
• Synonyms: cis-3-HEXENYLPHENYLACETATE

Database IDs

• CAS Number: 42436-07-7
• PubChem SID: 162096992
• PubChem CID: 5352902

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.608003
• LogD (pH = 7.4): 3.608003
• Log P: 3.608003
• Molar Refractivity: 66.3269 cm^3
• Polarizability: 25.594038 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215982

MP Biomedicals Rare Chemical collection