[4-(dimethylamino)but-2-en-1-yl]dimethylamine

• ChemBase ID: 149375
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: CN(C)C/C=C/CN(C)C
• Canonical SMILES: CN(C/C=C/CN(C)C)C
• InChI: InChI=1S/C8H18N2/c1-9(2)7-5-6-8-10(3)4/h5-6H,7-8H2,1-4H3
• InChIKey: KUEDAAUECWBMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylamino)but-2-en-1-yl]dimethylamine; [(2E)-4-(dimethylamino)but-2-en-1-yl]dimethylamine
• IUPAC Traditional name: [4-(dimethylamino)but-2-en-1-yl]dimethylamine; [(2E)-4-(dimethylamino)but-2-en-1-yl]dimethylamine
• Synonyms: N,N,N′,N′-Tetramethyl-2-butene-1,4-diamine; trans-N,N,N′,N′-Tetramethyl-2-butene-1,4-diamine; N,N,N′,N′-四甲基-2-丁烯-1,4-二胺; 反式-N,N,N′,N′-四甲基-2-丁烯-1,4-二胺

Database IDs

• CAS Number: 4559-79-9; 111-52-4
• EC Number: 224-928-2; 203-879-0
• MDL Number: MFCD00008336
• PubChem SID: 24847760; 24874051; 162243542
• PubChem CID: 5365279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -5.598828
• LogD (pH = 7.4): -2.358446
• Log P: 0.7360297
• Molar Refractivity: 48.3258 cm^3
• Polarizability: 18.320808 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171-172 °C/735 mmHg(lit.); 172-173 °C/723 mmHg(lit.)
• Flash Point: 123.8 °F; 129.2 °F; 51 °C; 54 °C
• Density: 0.808 g/mL at 25 °C(lit.); 0.82 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.); n20/D 1.4416(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2734
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 16-26-27-36/37/39-45; 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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
• RID/ADR: UN 2734 8/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: (CH3)2NCH2CH=CHCH2N(CH3)2

DETAILS

Sigma Aldrich - 518840

Packaging
5 g in glass bottle

Sigma Aldrich - 127094

Packaging
5 g in glass bottle