propyl 2-methylbutanoate

• ChemBase ID: 287421
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCC(C)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)C(CC)C
• InChI: InChI=1S/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3
• InChIKey: TZFQMSDUSOTCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-methylbutanoate
• IUPAC Traditional name: propyl 2-methylbutanoate
• Synonyms: Propyl 2-methylbutanoate

Database IDs

• CAS Number: 37064-20-3
• MDL Number: MFCD00085211
• PubChem SID: 180672952
• PubChem CID: 162239

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4899695
• LogD (pH = 7.4): 2.4899695
• Log P: 2.4899695
• Molar Refractivity: 40.4878 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%