3,3-diethoxypropan-1-amine

• ChemBase ID: 155681
• Molecular Formular: C7H17NO2
• Molecular Mass: 147.21538
• Monoisotopic Mass: 147.12592879
• SMILES: CCOC(CCN)OCC
• Canonical SMILES: NCCC(OCC)OCC
• InChI: InChI=1S/C7H17NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6,8H2,1-2H3
• InChIKey: PXXMSHBZYAOHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethoxypropan-1-amine
• IUPAC Traditional name: 3,3-diethoxypropan-1-amine
• Synonyms: 3-Aminopropionaldehyde diethylacetal; 1-Amino-3,3-diethoxypropane; 3-Aminopropionaldehyde diethyl acetal; 3,3-Diethoxy-1-propylamine; 1-氨基-3,3-二乙氧基丙烷

Database IDs

• CAS Number: 41365-75-7
• MDL Number: MFCD00142581
• PubChem SID: 24891347; 162249819
• PubChem CID: 521029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.429892
• LogD (pH = 7.4): -1.914082
• Log P: 0.5903872
• Molar Refractivity: 40.6924 cm^3
• Polarizability: 16.534874 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 72°C/12mm
• Flash Point: 172.4 °F; 78 °C; 78°C(172°F)
• Density: 0.91 g/mL at 25 °C(lit.); 0.910
• Refractive Index: 1.4245

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3267; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; I
• Risk Statements: 22-35; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H302-H227
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; 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 3267 8/PG 2

Product Information

• Purity: ≥97%; 97%
• Empirical Formula (Hill Notation): C7H17NO2

DETAILS

Sigma Aldrich - A8597

Packaging
25 g in glass bottle