5-hydroxy(4,4,5,5-2H4)pentan-2-one

• ChemBase ID: 158973
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C(=O)(CCCO)C
• Canonical SMILES: OCCCC(=O)C
• InChI: InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
• InChIKey: JSHPTIGHEWEXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy(4,4,5,5-^2H₄)pentan-2-one
• IUPAC Traditional name: 5-hydroxy(4,4,5,5-^2H₄)pentan-2-one
• Synonyms: 1-Hydroxy-4-pentanone-d4; 3-Acetyl-1-propanol-d4; γ-Acetopropyl-d4 Alcohol; 3-Acetopropanol-d4

Database IDs

• PubChem SID: 162253108
• PubChem CID: 46779911

CALCULATED PROPERTIES

• Acid pKa: 15.955751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1852943
• LogD (pH = 7.4): -0.1852943
• Log P: -0.1852943
• Molar Refractivity: 27.3514 cm^3
• Polarizability: 10.648865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - A164022

Substrate for alcohol dehydrogenase

REFERENCES

• Burkhard, P., et al.: J. Mol. Biol., 295, 953 (2000)
• Ferreira, A., et al.: J. App. Microbiol., 91, 67 (2000)
• Johnson, B., et al.: J. Comp. Neurol., 502, 468 (2000)