tert-butyl 6-hydroxyhexanoate

• ChemBase ID: 163443
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: OCCCCCC(=O)OC(C)(C)C
• Canonical SMILES: OCCCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20O3/c1-10(2,3)13-9(12)7-5-4-6-8-11/h11H,4-8H2,1-3H3
• InChIKey: AKNVIQFNWMMKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-hydroxyhexanoate
• IUPAC Traditional name: tert-butyl 6-hydroxyhexanoate
• Synonyms: 6-Hydroxy-hexanoic Acid 1,1-Dimethylethyl Ester; tert-Butyl 6-Hydroxyhexanoate

Database IDs

• CAS Number: 73839-20-0
• PubChem SID: 162257578
• PubChem CID: 13490264

CALCULATED PROPERTIES

• Acid pKa: 16.843935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5740712
• LogD (pH = 7.4): 1.5740712
• Log P: 1.5740712
• Molar Refractivity: 51.577 cm^3
• Polarizability: 20.541235 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: -20°C Freezer