bis(2,2-diethoxyethyl)(methyl)amine

• ChemBase ID: 138996
• Molecular Formular: C13H29NO4
• Molecular Mass: 263.37366
• Monoisotopic Mass: 263.20965841
• SMILES: CCOC(CN(C)CC(OCC)OCC)OCC
• Canonical SMILES: CCOC(CN(CC(OCC)OCC)C)OCC
• InChI: InChI=1S/C13H29NO4/c1-6-15-12(16-7-2)10-14(5)11-13(17-8-3)18-9-4/h12-13H,6-11H2,1-5H3
• InChIKey: DPLOXPRJCFWURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2-diethoxyethyl)(methyl)amine
• IUPAC Traditional name: bis(2,2-diethoxyethyl)(methyl)amine
• Synonyms: 2,2′-Methyliminobis(acetaldehyde diethyl acetal); N,N-Bis(2,2-diethoxyethyl)methylamine; 2,2′-甲基亚氨基双(乙醛缩二乙醇); N,N-双(2,2-二乙氧乙基)甲胺

Database IDs

• CAS Number: 6948-86-3
• EC Number: 230-115-3
• MDL Number: MFCD00009233
• PubChem SID: 162233247
• PubChem CID: 81381

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2463442
• LogD (pH = 7.4): 1.8102498
• Log P: 2.0812554
• Molar Refractivity: 72.6317 cm^3
• Polarizability: 28.97933 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220-222 °C/244 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.945 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4259(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: [(C2H5O)2CHCH2]2NCH3