(2S)-2-methylbutanoic acid

• ChemBase ID: 151952
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC[C@H](C)C(=O)O
• Canonical SMILES: C[C@H](C(=O)O)CC
• InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
• InChIKey: WLAMNBDJUVNPJU-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylbutanoic acid
• IUPAC Traditional name: (S)-2-methylbutanoic acid
• Synonyms: (S)-(+)-2-Methylbutyric acid; (S)-(+)-2-甲基丁酸

Database IDs

• CAS Number: 1730-91-2
• MDL Number: MFCD00063166
• Beilstein Number: 1720485
• PubChem SID: 24854738; 162246098
• PubChem CID: 448893

CALCULATED PROPERTIES

• Acid pKa: 4.9691944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8222481
• LogD (pH = 7.4): -0.9343738
• Log P: 1.464745
• Molar Refractivity: 26.4461 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78 °C/15 mmHg(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 0.938 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.)
• Optical Rotation: [α]20/D +19°, neat

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Optical Purity: ee: 98% (GLC)
• Linear Formula: C2H5CH(CH3)CO2H

DETAILS

Sigma Aldrich - 245526

Application
Chiral starting material
Packaging
1, 5 g in glass bottle