4-hydroxy-4-methylpent-2-ynoic acid

• ChemBase ID: 17722
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C(C#CC(=O)O)(C)(C)O
• Canonical SMILES: OC(=O)C#CC(O)(C)C
• InChI: InChI=1S/C6H8O3/c1-6(2,9)4-3-5(7)8/h9H,1-2H3,(H,7,8)
• InChIKey: SSMODACYDJLXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-methylpent-2-ynoic acid
• IUPAC Traditional name: 4-hydroxy-4-methylpent-2-ynoic acid
• Synonyms: 4-Hydroxy-4-methyl-pent-2-ynoic acid; 4-Hydroxy-4-methylpent-2-ynoic acid; 4-hydroxy-4-methylpent-2-ynoic acid

Database IDs

• CAS Number: 50624-25-4
• MDL Number: MFCD05863690
• PubChem SID: 160981029
• PubChem CID: 3164166

CALCULATED PROPERTIES

• Acid pKa: 2.7929509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.212228
• LogD (pH = 7.4): -3.0598128
• Log P: 0.43478036
• Molar Refractivity: 32.1165 cm^3
• Polarizability: 11.901304 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H8O3

DETAILS

Sigma Aldrich - CBR01106

Analysis Note
may contain trace amounts of NaCl and/or water
Other Notes
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Legal Information
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