4-(dimethylamino)butan-1-ol

• ChemBase ID: 111769
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: CN(C)CCCCO
• Canonical SMILES: OCCCCN(C)C
• InChI: InChI=1S/C6H15NO/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3
• InChIKey: QCTOLMMTYSGTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)butan-1-ol
• IUPAC Traditional name: 4-(dimethylamino)butan-1-ol
• Synonyms: 4-DIMETHYLAMINO BUTANOL-1; 4-(Dimethylamino)butan-1-ol; 4-(Dimethylamino)-1-butanol; 4-(二甲氨基)-1-丁醇

Database IDs

• CAS Number: 13330-96-6
• EC Number: 236-380-1
• MDL Number: MFCD00020624
• PubChem SID: 24889476; 162096633
• PubChem CID: 83350

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3011842
• LogD (pH = 7.4): -1.9966172
• Log P: 0.077389866
• Molar Refractivity: 35.7904 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34; R:10
• Safety Statements: 26-36/37/39-45; S:9-16-29
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ≥97.0% (GC); 95+%
• Linear Formula: (CH3)2NCH2CH2CH2CH2OH

DETAILS

MP Biomedicals - 05220856

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 91376

Packaging
5 mL in glass bottle