ethyl 2-bromo-2-propylpentanoate

• ChemBase ID: 163045
• Molecular Formular: C10H19BrO2
• Molecular Mass: 251.16066
• Monoisotopic Mass: 250.05684185
• SMILES: CCCC(C(=O)OCC)(CCC)Br
• Canonical SMILES: CCOC(=O)C(CCC)(CCC)Br
• InChI: InChI=1S/C10H19BrO2/c1-4-7-10(11,8-5-2)9(12)13-6-3/h4-8H2,1-3H3
• InChIKey: XCMXLQNYBNGQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-propylpentanoate
• IUPAC Traditional name: ethyl 2-bromo-2-propylpentanoate
• Synonyms: 2-Bromo-2-propylvaleric Acid Ethyl Ester; Ethyl 2-Bromo-2-propylpentanoate; 2-Bromo-2-propylpentanoic Acid Ethyl Ester

Database IDs

• CAS Number: 99174-91-1
• PubChem SID: 162257180
• PubChem CID: 11075907

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9379077
• LogD (pH = 7.4): 3.9379077
• Log P: 3.9379077
• Molar Refractivity: 57.3553 cm^3
• Polarizability: 22.646025 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil