3-(dimethylamino)butan-1-ol

• ChemBase ID: 33382
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: N(C(CCO)C)(C)C
• Canonical SMILES: OCCC(N(C)C)C
• InChI: InChI=1S/C6H15NO/c1-6(4-5-8)7(2)3/h6,8H,4-5H2,1-3H3
• InChIKey: QTTKJYGPXLCJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)butan-1-ol
• IUPAC Traditional name: 3-(dimethylamino)butan-1-ol
• Synonyms: 3-(Dimethylamino)-1-butanol; 3-(dimethylamino)-1-butanol; 3-(Dimethylamino)butan-1-ol

Database IDs

• CAS Number: 2893-65-4
• MDL Number: MFCD09971253
• PubChem SID: 160996689
• PubChem CID: 231180

CALCULATED PROPERTIES

• Acid pKa: 15.924666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3899324
• LogD (pH = 7.4): -2.0525255
• Log P: -0.023397783
• Molar Refractivity: 35.5646 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 23.47 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): C6H15NO

DETAILS

Sigma Aldrich - CBR00155

Other Notes
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Legal Information
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