methyl (2S)-4-[(tert-butyldimethylsilyl)oxy]-2-hydroxybutanoate

• ChemBase ID: 135807
• Molecular Formular: C11H24O4Si
• Molecular Mass: 248.39136
• Monoisotopic Mass: 248.14438578
• SMILES: CC(C)(C)[Si](C)(C)OCC[C@@H](C(=O)OC)O
• Canonical SMILES: COC(=O)[C@H](CCO[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C11H24O4Si/c1-11(2,3)16(5,6)15-8-7-9(12)10(13)14-4/h9,12H,7-8H2,1-6H3/t9-/m0/s1
• InChIKey: DCLHQXCUVDZBNE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-[(tert-butyldimethylsilyl)oxy]-2-hydroxybutanoate
• IUPAC Traditional name: methyl (2S)-4-[(tert-butyldimethylsilyl)oxy]-2-hydroxybutanoate
• Synonyms: Methyl (S)-(-)-4-(tert-butyldimethylsilyloxy)-2-hydroxybutanoate; (S)-(-)-4-(叔丁基二甲基硅氧基)-2-羟基丁酸甲酯

Database IDs

• CAS Number: 307532-01-0
• MDL Number: MFCD07776971
• PubChem SID: 162230078; 24883576
• PubChem CID: 16217854

CALCULATED PROPERTIES

• Acid pKa: 12.635094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3757
• LogD (pH = 7.4): 1.3756975
• Log P: 1.3757
• Molar Refractivity: 59.8661 cm^3
• Polarizability: 26.03685 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 179.6 °F; 82 °C
• Density: 0.979 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥94%
• Linear Formula: (CH3)3CSi(CH3)2OCH2CH2CH(OH)CO2CH3