methyl 2-bromo-3-methylbutanoate

• ChemBase ID: 69816
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: C(=O)(C(C(C)C)Br)OC
• Canonical SMILES: COC(=O)C(C(C)C)Br
• InChI: InChI=1S/C6H11BrO2/c1-4(2)5(7)6(8)9-3/h4-5H,1-3H3
• InChIKey: CKDTYRDFEIGXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-methylbutanoate
• IUPAC Traditional name: methyl 2-bromo-3-methylbutanoate
• Synonyms: Methyl 2-bromoisovalerate; methyl 2-bromo-3-methylbutanoate

Database IDs

• CAS Number: 26330-51-8
• MDL Number: MFCD00798412
• PubChem SID: 162035541
• PubChem CID: 228837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.101647
• LogD (pH = 7.4): 2.101647
• Log P: 2.101647
• Molar Refractivity: 38.639 cm^3
• Polarizability: 15.425483 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%