methyl 5-oxo(1,5,6-13C3)hexanoate

• ChemBase ID: 174139
• Molecular Formular: C7H12O3
• Molecular Mass: 147.14634451
• Monoisotopic Mass: 147.08870876
• SMILES: C(CC[13C](=O)OC)[13C](=O)[13CH3]
• Canonical SMILES: CO[13C](=O)CCC[13C](=O)[13CH3]
• InChI: InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3/i1+1,6+1,7+1
• InChIKey: AVVPOKSKJSJVIX-NWRBOQJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxo(1,5,6-^1^3C₃)hexanoate
• IUPAC Traditional name: methyl 5-oxo(1,5,6-^1^3C₃)hexanoate
• Synonyms: 5-Oxo-hexanoic Acid-13C3 Methyl Ester; 4-Acetylbutyric Acid-13C3 Methyl Ester; Methyl 4-Acetylbutyrate-13C3; Methyl 5-Oxocaproate-13C3; Methyl 5-Oxohexanoate-1,5,6-13C3; Methyl 5-Oxohexanoate-1,4,5-13C3

Database IDs

• PubChem SID: 164230049
• PubChem CID: 45039868

CALCULATED PROPERTIES

• Acid pKa: 19.429312
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52160525
• LogD (pH = 7.4): 0.52160525
• Log P: 0.52160525
• Molar Refractivity: 36.4582 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale-Yellow Solid