butyl 6-hydroxyhexanoate

• ChemBase ID: 163439
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: C(CCCCC(=O)OCCCC)O
• Canonical SMILES: CCCCOC(=O)CCCCCO
• InChI: InChI=1S/C10H20O3/c1-2-3-9-13-10(12)7-5-4-6-8-11/h11H,2-9H2,1H3
• InChIKey: CEQMDSFVFKDZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 6-hydroxyhexanoate
• IUPAC Traditional name: butyl 6-hydroxyhexanoate
• Synonyms: Butyl 6-hydroxycaproate; 1-Butyl ε-hydroxycaproate; 6-Hydroxy-hexanoic Acid Butyl Ester; Butyl 6-hydroxyhexanoate

Database IDs

• CAS Number: 15545-98-9
• PubChem SID: 162257574
• PubChem CID: 22352249

CALCULATED PROPERTIES

• Acid pKa: 16.843935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8440106
• LogD (pH = 7.4): 1.8440106
• Log P: 1.8440106
• Molar Refractivity: 51.645 cm^3
• Polarizability: 20.541235 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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