(2S)-2-methylbutyl methanesulfonate

• ChemBase ID: 148395
• Molecular Formular: C6H14O3S
• Molecular Mass: 166.23856
• Monoisotopic Mass: 166.06636531
• SMILES: CC[C@H](C)COS(=O)(=O)C
• Canonical SMILES: CC[C@@H](COS(=O)(=O)C)C
• InChI: InChI=1S/C6H14O3S/c1-4-6(2)5-9-10(3,7)8/h6H,4-5H2,1-3H3/t6-/m0/s1
• InChIKey: BANBAERELZGEAJ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylbutyl methanesulfonate
• IUPAC Traditional name: (2S)-2-methylbutyl methanesulfonate
• Synonyms: (S)-(+)-2-Methylbutyl methanesulfonate; (S)-(+)-2-甲基丁基磺酸甲酯

Database IDs

• CAS Number: 104418-40-8
• MDL Number: MFCD00012223
• PubChem SID: 162242571; 24858309
• PubChem CID: 15698189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.106459
• LogD (pH = 7.4): 1.106459
• Log P: 1.106459
• Molar Refractivity: 39.359 cm^3
• Polarizability: 16.696085 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)
• Optical Rotation: [α]20/D +2.7°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3SO3CH2CH(CH3)C2H5

DETAILS

Sigma Aldrich - 303852

Packaging
1, 5 g in glass bottle