pentyl 2-methylpropanoate

• ChemBase ID: 107546
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCCOC(=O)C(C)C
• Canonical SMILES: CCCCCOC(=O)C(C)C
• InChI: InChI=1S/C9H18O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,4-7H2,1-3H3
• InChIKey: UYGGIIOLYXRSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl 2-methylpropanoate
• IUPAC Traditional name: pentyl 2-methylpropanoate
• Synonyms: AMYL ISOBUTYRATE

Database IDs

• CAS Number: 2445-72-9
• PubChem SID: 162095137
• PubChem CID: 75554

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9345381
• LogD (pH = 7.4): 2.9345381
• Log P: 2.9345381
• Molar Refractivity: 45.0888 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204130

MP Biomedicals Rare Chemical collection