2-(4-octylphenyl)ethyl acetate

• ChemBase ID: 175825
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: c1(ccc(cc1)CCCCCCCC)CCOC(=O)C
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCOC(=O)C
• InChI: InChI=1S/C18H28O2/c1-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-15-20-16(2)19/h10-13H,3-9,14-15H2,1-2H3
• InChIKey: GBRYLJCBBFSRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-octylphenyl)ethyl acetate
• IUPAC Traditional name: 2-(4-octylphenyl)ethyl acetate
• Synonyms: Acetic Acid 2-(4-Octylphenyl)ethyl Ester; 4-Octyl-benzeneethanol Acetate; 2-(4-Octylphenyl)ethyl Acetate

Database IDs

• CAS Number: 162358-04-5
• PubChem SID: 164231735
• PubChem CID: 11482779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5610847
• LogD (pH = 7.4): 5.5610847
• Log P: 5.5610847
• Molar Refractivity: 84.0286 cm^3
• Polarizability: 33.133026 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Hexane
• Apperance: Oil