ethyl 2-bromo-3-methylbutanoate

• ChemBase ID: 70527
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: C(=O)(C(C(C)C)Br)OCC
• Canonical SMILES: CCOC(=O)C(C(C)C)Br
• InChI: InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3
• InChIKey: WNFUWONOILPKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-3-methylbutanoate
• IUPAC Traditional name: ethyl 2-bromo-3-methylbutanoate
• Synonyms: Ethyl 2-bromo-3-methylbutanoate; 2-Bromo-3-methylbutanoic Acid Ethyl Ester; 2-Bromo-3-methylbutyric Acid Ethyl Ester; Ethyl 2-Bromo-2-isopropylacetate; Ethyl 2-Bromo-3-methylbutanoate; Ethyl 2-Bromo-3-methylbutyrate; Ethyl α-Bromoisovalerate; NSC 8866; α-Bromoisovaleric Acid Ethyl Ester; Ethyl 2-Bromoisovalerate; 2-Bromoisovaleric acid ethyl ester; Ethyl 2-bromoisovalerate; 2-溴异戊酸乙酯

Database IDs

• CAS Number: 609-12-1
• EC Number: 210-178-3
• MDL Number: MFCD00026855
• Beilstein Number: 1099039
• PubChem SID: 162036242
• PubChem CID: 79068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4584548
• LogD (pH = 7.4): 2.4584548
• Log P: 2.4584548
• Molar Refractivity: 43.3876 cm^3
• Polarizability: 17.220634 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-186°C
• Flash Point: 65°C(149°F)
• Density: 1.276
• Refractive Index: 1.4490
• Hydrophobicity(logP): 2.421

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%