phenyl dodecanoate

• ChemBase ID: 287435
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: CCCCCCCCCCCC(=O)Oc1ccccc1
• Canonical SMILES: CCCCCCCCCCCC(=O)Oc1ccccc1
• InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-13-16-18(19)20-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
• InChIKey: ZPORCTAUIXXZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl dodecanoate
• IUPAC Traditional name: lauric acid, phenyl ester
• Synonyms: Phenyl laurate

Database IDs

• CAS Number: 4228-00-6
• PubChem SID: 180672966
• PubChem CID: 77903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2821608
• LogD (pH = 7.4): 6.2821608
• Log P: 6.2821608
• Molar Refractivity: 83.2263 cm^3
• Polarizability: 33.192963 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%