ethyl 2,3-dimethylbutanoate

• ChemBase ID: 83506
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: O(CC)C(=O)C(C(C)C)C
• Canonical SMILES: CCOC(=O)C(C(C)C)C
• InChI: InChI=1S/C8H16O2/c1-5-10-8(9)7(4)6(2)3/h6-7H,5H2,1-4H3
• InChIKey: UOLDHHQOKRYISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dimethylbutanoate
• IUPAC Traditional name: ethyl 2,3-dimethylbutanoate
• Synonyms: Ethyl 2,3-dimethylbutanoate

Database IDs

• CAS Number: 54004-42-1
• MDL Number: MFCD00101887
• PubChem SID: 162070624
• PubChem CID: 521482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2544663
• LogD (pH = 7.4): 2.2544663
• Log P: 2.2544663
• Molar Refractivity: 40.5124 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant