2-methyl-4-(methylamino)butan-2-ol

• ChemBase ID: 143895
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: CC(C)(CCNC)O
• Canonical SMILES: CNCCC(O)(C)C
• InChI: InChI=1S/C6H15NO/c1-6(2,8)4-5-7-3/h7-8H,4-5H2,1-3H3
• InChIKey: ZULPATVQDRLYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(methylamino)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(methylamino)butan-2-ol
• Synonyms: 2-Methyl-4-(methylamino)butan-2-ol; 2-methyl-4-(methylamino)butan-2-ol

Database IDs

• CAS Number: 866223-53-2
• MDL Number: MFCD09864404
• PubChem SID: 162238112
• PubChem CID: 28064324

CALCULATED PROPERTIES

• Acid pKa: 15.35564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3453944
• LogD (pH = 7.4): -2.6508093
• Log P: -0.12586905
• Molar Refractivity: 34.9081 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C6H15NO

DETAILS

Sigma Aldrich - CBR00149

Other Notes
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Legal Information
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