octyl prop-2-enoate

• ChemBase ID: 79777
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: O=C(C=C)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)C=C
• InChI: InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3
• InChIKey: ANISOHQJBAQUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl prop-2-enoate
• IUPAC Traditional name: octyl acrylate
• Synonyms: octyl acrylate

Database IDs

• CAS Number: 2499-59-4
• EC Number: 219-696-4
• MDL Number: MFCD00048935
• PubChem SID: 162044540
• PubChem CID: 17258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0143485
• LogD (pH = 7.4): 4.0143485
• Log P: 4.0143485
• Molar Refractivity: 54.3381 cm^3
• Polarizability: 21.513336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true