5-methoxy-4,4-dimethyl-5-oxopentanoic acid

• ChemBase ID: 44404
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(C(CCC(=O)O)(C)C)OC
• Canonical SMILES: COC(=O)C(CCC(=O)O)(C)C
• InChI: InChI=1S/C8H14O4/c1-8(2,7(11)12-3)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)
• InChIKey: ZROBYBYCKVTNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4,4-dimethyl-5-oxopentanoic acid
• IUPAC Traditional name: 5-methoxy-4,4-dimethyl-5-oxopentanoic acid
• Synonyms: 5-Methoxy-4,4-dimethyl-5-oxopentanoic acid

Database IDs

• CAS Number: 2840-71-3
• MDL Number: MFCD11553057
• PubChem SID: 162049167
• PubChem CID: 13493241

CALCULATED PROPERTIES

• Acid pKa: 4.4511065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20635228
• LogD (pH = 7.4): -1.5571083
• Log P: 1.2909803
• Molar Refractivity: 41.9826 cm^3
• Polarizability: 16.831173 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%