4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde

• ChemBase ID: 30599
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C(#Cc1ccc(C=O)cc1)C(O)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C12H12O2/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,9,14H,1-2H3
• InChIKey: SLKHCIZTANAAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde
• Synonyms: 4-(3-Hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde; 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde; 4-(3-Hydroxy-3-methyl-but-1-ynyl)-benzaldehyde

Database IDs

• CAS Number: 117569-57-0
• MDL Number: MFCD07187866
• PubChem SID: 160993906
• PubChem CID: 3157462

CALCULATED PROPERTIES

• Acid pKa: 13.710783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.089394
• LogD (pH = 7.4): 2.0893939
• Log P: 2.089394
• Molar Refractivity: 54.1468 cm^3
• Polarizability: 20.939068 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H12O2

DETAILS

Sigma Aldrich - CBR00458

Other Notes
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Legal Information
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