2,2-diethoxyethan-1-amine

• ChemBase ID: 91056
• Molecular Formular: C6H15NO2
• Molecular Mass: 133.1888
• Monoisotopic Mass: 133.11027873
• SMILES: NCC(OCC)OCC
• Canonical SMILES: NCC(OCC)OCC
• InChI: InChI=1S/C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3
• InChIKey: HJKLEAOXCZIMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethoxyethan-1-amine
• IUPAC Traditional name: ethanamine, 2,2-diethoxy-
• Synonyms: 2,2-Diethoxyethylamine; 2-Amino-1,1-diethoxyethane; 2-Aminoacetaldehyde diethyl acetal 99%; Aminoacetaldehyde diethyl acetal; 2,2-Diethoxyethylamine; 2,2-diethoxyethan-1-amine; 2,2-二乙氧基乙胺; 氨基乙醛缩二乙醇

Database IDs

• CAS Number: 645-36-3
• EC Number: 211-439-4
• MDL Number: MFCD00008136
• Beilstein Number: 506067
• PubChem SID: 162077760; 24890804; 24845937
• PubChem CID: 69524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4954565
• LogD (pH = 7.4): -1.0112424
• Log P: 0.3200841
• Molar Refractivity: 36.2406 cm^3
• Polarizability: 14.696601 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C; -78°C
• Boiling Point: 161-163°C; 162-163 °C(lit.); 162-163°C
• Flash Point: 113 °F; 45 °C; 45°C; 45°C(113°F)
• Density: 0.916; 0.916 g/mL at 25 °C(lit.)
• Refractive Index: 1.4170; n20/D 1.417(lit.); n20/D 1.418
• Hydrophobicity(logP): -0.081

Safety Information

• Storage Warning: Flammable/Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1989; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-34; 10-36/37/38
• Safety Statements: 23-24/25-26; 26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H228-H314-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3

Product Information

• Purity: ≥96.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: NH2CH2CH(OC2H5)2

DETAILS

Sigma Aldrich - A37200

Packaging
25, 100 mL in glass bottle