2-{[2-(dimethylamino)ethyl](methyl)amino}ethan-1-ol

• ChemBase ID: 140194
• Molecular Formular: C7H18N2O
• Molecular Mass: 146.23062
• Monoisotopic Mass: 146.14191321
• SMILES: CN(C)CCN(C)CCO
• Canonical SMILES: OCCN(CCN(C)C)C
• InChI: InChI=1S/C7H18N2O/c1-8(2)4-5-9(3)6-7-10/h10H,4-7H2,1-3H3
• InChIKey: LSYBWANTZYUTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(dimethylamino)ethyl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(dimethylamino)ethyl](methyl)amino}ethanol
• Synonyms: 2-((2-(Dimethylamino)ethyl)(methyl)amino)ethanol; 2-{[2-(Dimethylamino)ethyl]methylamino}ethanol; 2-{[2-(二甲氨基)乙基]甲基氨基}乙醇

Database IDs

• CAS Number: 2212-32-0
• EC Number: 218-658-4
• MDL Number: MFCD00010387
• PubChem SID: 24856815; 162234438
• PubChem CID: 75171

CALCULATED PROPERTIES

• Acid pKa: 15.593754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9780684
• LogD (pH = 7.4): -2.3800762
• Log P: -0.48128802
• Molar Refractivity: 44.2995 cm^3
• Polarizability: 17.296043 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 207 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 0.904 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4539(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)2NCH2CH2N(CH3)CH2CH2OH

DETAILS

Sigma Aldrich - 278440

Packaging
25, 100 g in glass bottle