tert-butyl (2S)-2-hydroxyoctanoate

• ChemBase ID: 156709
• Molecular Formular: C12H24O3
• Molecular Mass: 216.31716
• Monoisotopic Mass: 216.17254463
• SMILES: CCCCCC[C@@H](C(=O)OC(C)(C)C)O
• Canonical SMILES: CCCCCC[C@@H](C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C12H24O3/c1-5-6-7-8-9-10(13)11(14)15-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m0/s1
• InChIKey: CQNLDKZFRJWVKM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-hydroxyoctanoate
• IUPAC Traditional name: tert-butyl (2S)-2-hydroxyoctanoate
• Synonyms: tert-Butyl (S)-2-hydroxycapryloate; tert-Butyl (S)-2-hydroxyoctanoate; (S)-2-羟基辛酸叔丁酯

Database IDs

• MDL Number: MFCD00467968
• PubChem SID: 162250846; 24879884
• PubChem CID: 16217175

CALCULATED PROPERTIES

• Acid pKa: 12.704907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0288212
• LogD (pH = 7.4): 3.028819
• Log P: 3.0288212
• Molar Refractivity: 60.3425 cm^3
• Polarizability: 24.21727 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.915 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.429
• Optical Rotation: [α]20/D -3.7±0.5°, c = 2% in carbon tetrachloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC)
• Grade: purum
• Optical Purity: enantiomeric ratio: ≥98:2 (GC)
• Empirical Formula (Hill Notation): C12H24O3

DETAILS

Sigma Aldrich - 56067

Other Notes
Chiral building block; chiral 2-hydroxyoctanoates are e.g. building blocks for pheromones1