methyl 2,3-dimethylbutanoate

• ChemBase ID: 240255
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(=O)(C(C(C)C)C)OC
• Canonical SMILES: COC(=O)C(C(C)C)C
• InChI: InChI=1S/C7H14O2/c1-5(2)6(3)7(8)9-4/h5-6H,1-4H3
• InChIKey: YLXGEYQXFJAIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dimethylbutanoate
• IUPAC Traditional name: methyl 2,3-dimethylbutanoate
• Synonyms: methyl 2,3-dimethylbutanoate

Database IDs

• MDL Number: MFCD19631327
• PubChem SID: 164296165
• PubChem CID: 520482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8976582
• LogD (pH = 7.4): 1.8976582
• Log P: 1.8976582
• Molar Refractivity: 35.7638 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.948

Product Information

• Purity: 95%