pentyl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 287065
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: O=C(OCCCCC)/C=C/c1ccccc1
• Canonical SMILES: CCCCCOC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10+
• InChIKey: QDRJCWZGTMRXCL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: pentyl (2E)-3-phenylprop-2-enoate
• Synonyms: Pentyl cinnamate

Database IDs

• CAS Number: 3487-99-8
• MDL Number: MFCD00027273
• PubChem SID: 180672596
• PubChem CID: 5355854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2837815
• LogD (pH = 7.4): 4.2837815
• Log P: 4.2837815
• Molar Refractivity: 66.3036 cm^3
• Polarizability: 25.669724 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%