4,4-diethoxybutan-1-amine

• ChemBase ID: 147866
• Molecular Formular: C8H19NO2
• Molecular Mass: 161.24196
• Monoisotopic Mass: 161.14157885
• SMILES: CCOC(CCCN)OCC
• Canonical SMILES: NCCCC(OCC)OCC
• InChI: InChI=1S/C8H19NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7,9H2,1-2H3
• InChIKey: GFLPSABXBDCMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diethoxybutan-1-amine
• IUPAC Traditional name: 4,4-diethoxy-butylamine
• Synonyms: 4,4-Diethoxybutylamine; 4-Aminobutyraldehyde diethyl acetal; 4,4-Diethoxybutan-1-amine; 4-Aminobutanal diethyl acetal; 1-Amino-4,4-diethoxybutane; 4-氨基丁醛二乙缩醛; 4-氨基丁醛缩二乙醇; 4-氨基丁醛二乙基缩醛

Database IDs

• CAS Number: 6346-09-4
• EC Number: 228-753-2
• MDL Number: MFCD00008227
• Beilstein Number: 1739649
• PubChem SID: 162242048; 24846041; 24890860
• PubChem CID: 80672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.355166
• LogD (pH = 7.4): -1.9319915
• Log P: 0.66870505
• Molar Refractivity: 45.861 cm^3
• Polarizability: 18.374706 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 196 °C(lit.); 196-198°C
• Flash Point: 143.6 °F; 62 °C; 63°C(145°F)
• Density: 0.907; 0.933 g/mL at 25 °C(lit.)
• Refractive Index: 1.4270; n20/D 1.428; n20/D 1.428(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H227; H315-H319-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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: ≥90% (NT); 90%; 95%; 95+%
• Grade: technical; technical grade
• Linear Formula: H2N(CH2)3CH(OC2H5)2

DETAILS

Sigma Aldrich - A44150

Packaging
1, 5, 25, 100 g in glass bottle