ethyl 3-hydroxyoctanoate

• ChemBase ID: 275679
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: C(=O)(CC(O)CCCCC)OCC
• Canonical SMILES: CCCCCC(CC(=O)OCC)O
• InChI: InChI=1S/C10H20O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h9,11H,3-8H2,1-2H3
• InChIKey: VGWUJHSTGYCXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxyoctanoate
• IUPAC Traditional name: ethyl 3-hydroxyoctanoate
• Synonyms: ethyl 3-hydroxyoctanoate

Database IDs

• MDL Number: MFCD00082952
• PubChem SID: 164331589
• PubChem CID: 110975

CALCULATED PROPERTIES

• Acid pKa: 15.0001135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9719244
• LogD (pH = 7.4): 1.9719244
• Log P: 1.9719244
• Molar Refractivity: 51.3088 cm^3
• Polarizability: 20.541235 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%