ethyl[4-(ethylamino)but-2-en-1-yl]amine

• ChemBase ID: 111389
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: CCNC/C=C/CNCC
• Canonical SMILES: CCNC/C=C/CNCC
• InChI: InChI=1S/C8H18N2/c1-3-9-7-5-6-8-10-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: YWWSWEIXJXYQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[4-(ethylamino)but-2-en-1-yl]amine
• IUPAC Traditional name: ethyl[4-(ethylamino)but-2-en-1-yl]amine
• Synonyms: N,N-DIETHYL-2-BUTENE-1,4-DIAMINE; N,N′-Diethyl-2-butene-1,4-diamine; N,N′-二乙基-2-丁烯-1,4-二胺

Database IDs

• CAS Number: 112-21-0
• EC Number: 203-946-4
• MDL Number: MFCD00009035
• PubChem SID: 24847746; 162096833
• PubChem CID: 5369081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.728588
• LogD (pH = 7.4): -4.019039
• Log P: 0.6835497
• Molar Refractivity: 47.2336 cm^3
• Polarizability: 18.320808 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-83 °C/8 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.841 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4587(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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

Product Information

• Purity: 95%
• Linear Formula: C2H5NHCH2CH=CHCH2NHC2H5

DETAILS

Sigma Aldrich - 126845

Packaging
5 g in glass bottle