tert-butyl (2S)-2-hydroxybutanoate

• ChemBase ID: 147249
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CC[C@@H](C(=O)OC(C)(C)C)O
• Canonical SMILES: CC[C@@H](C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C8H16O3/c1-5-6(9)7(10)11-8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1
• InChIKey: UPRLOYNUXQZAPJ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-hydroxybutanoate
• IUPAC Traditional name: tert-butyl (2S)-2-hydroxybutanoate
• Synonyms: (-)-tert-Butyl (S)-2-hydroxybutyrate; (S)-2-羟基丁酸(-)-叔丁酯

Database IDs

• CAS Number: 37787-90-9
• MDL Number: MFCD00210054
• Beilstein Number: 5728526
• PubChem SID: 162241440; 24874701; 24867316
• PubChem CID: 13237360

CALCULATED PROPERTIES

• Acid pKa: 12.713918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2505466
• LogD (pH = 7.4): 1.2505444
• Log P: 1.2505466
• Molar Refractivity: 41.9385 cm^3
• Polarizability: 16.871761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C; 50-54 °C(lit.)
• Optical Rotation: [α]20/D -5.1±0.5°, c = 2% in carbon tetrachloride; [α]20/D -5.1°, c = 2 in carbon tetrachloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 98%
• Optical Purity: ee: 98% (GLC); enantiomeric ratio: ≥99.5:0.5 (GC)
• Linear Formula: C2H5CH(OH)CO2C(CH3)3

DETAILS

Sigma Aldrich - 436976

Packaging
50 mg in glass bottle