tert-butyl (3S)-3-hydroxybutanoate

• ChemBase ID: 70153
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C(=O)(C[C@H](C)O)OC(C)(C)C
• Canonical SMILES: C[C@@H](CC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C8H16O3/c1-6(9)5-7(10)11-8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1
• InChIKey: PKPVFILAHLKSNJ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-hydroxybutanoate
• IUPAC Traditional name: tert-butyl (3S)-3-hydroxybutanoate
• Synonyms: (S)-(+)-3-Hydroxybutyric acid tert-butyl ester; tert-Butyl (S)-(+)-3-hydroxybutyrate; (S)-3-Hydroxybutyric acid tert-butyl ester; (+)-tert-Butyl (S)-3-hydroxybutyrate; (S)-tert-Butyl 3-hydroxybutanoate; (S)-3-羟基丁酸(+)-叔丁酯

Database IDs

• CAS Number: 82578-45-8
• MDL Number: MFCD00040559
• Beilstein Number: 4305907
• PubChem SID: 24874699; 162035878
• PubChem CID: 10154184

CALCULATED PROPERTIES

• Acid pKa: 15.407202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81284773
• LogD (pH = 7.4): 0.8128477
• Log P: 0.81284773
• Molar Refractivity: 42.0388 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

• Density: 0.960 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422
• Optical Rotation: [α]20/D +13.5±1°, neat

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 95+%; 98%
• Empirical Formula (Hill Notation): C8H16O3