methyl 2-bromohexanoate

• ChemBase ID: 152439
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: CCCCC(C(=O)OC)Br
• Canonical SMILES: CCCCC(C(=O)OC)Br
• InChI: InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
• InChIKey: YGLPDRIMFIXNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromohexanoate
• IUPAC Traditional name: methyl 2-bromohexanoate
• Synonyms: Methyl 2-bromocaproate; Methyl 2-bromohexanoate; methyl 2-bromohexanoate; 2-溴代己酸甲酯; 2-溴己酸甲酯

Database IDs

• CAS Number: 5445-19-2
• EC Number: 226-643-9
• MDL Number: MFCD00045038
• Beilstein Number: 1722052
• PubChem SID: 24850152; 162246584
• PubChem CID: 95578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6258113
• LogD (pH = 7.4): 2.6258113
• Log P: 2.6258113
• Molar Refractivity: 43.3694 cm^3
• Polarizability: 17.220507 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 156.2 °F; 69 °C
• Density: 1.289 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.455
• Hydrophobicity(logP): 2.551

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (GC); 95%; 95+%
• Linear Formula: CH3(CH2)3CHBrCOOCH3

DETAILS

Sigma Aldrich - 16602

Packaging
100 mL in glass bottle