pentyl 2-phenylacetate

• ChemBase ID: 109930
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CCCCCOC(=O)Cc1ccccc1
• Canonical SMILES: CCCCCOC(=O)Cc1ccccc1
• InChI: InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
• InChIKey: LRVLBFSVAFUOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl 2-phenylacetate
• IUPAC Traditional name: pentyl 2-phenylacetate
• Synonyms: AMYL PHENYLACETATE

Database IDs

• CAS Number: 5137-52-0
• PubChem SID: 162095690
• PubChem CID: 98492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5253558
• LogD (pH = 7.4): 3.5253558
• Log P: 3.5253558
• Molar Refractivity: 60.6093 cm^3
• Polarizability: 23.986559 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213054

MP Biomedicals Rare Chemical collection