tetrabutylazanium 3-oxoprop-1-en-1-olate

• ChemBase ID: 152754
• Molecular Formular: C19H39NO2
• Molecular Mass: 313.51846
• Monoisotopic Mass: 313.29807949
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(=C\[O-])/C=O
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[O-]/C=C/C=O
• InChI: InChI=1S/C16H36N.C3H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4-2-1-3-5/h5-16H2,1-4H3;1-4H/q+1;/p-1
• InChIKey: GFXLQCGVBUWBHF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium 3-oxoprop-1-en-1-olate
• IUPAC Traditional name: tetrabutylammonium 3-oxoprop-1-en-1-olate
• Synonyms: Malonaldehyde tetrabutylammonium salt; Tetrabutylammonium malondialdehyde enolate; Malondialdehyde tetrabutylammonium salt; 丙二酰醛 四丁基铵盐; 四丁铵丙二醛烯醇; 丙二醛 四丁基铵盐

Database IDs

• CAS Number: 100683-54-3
• MDL Number: MFCD00043410
• Beilstein Number: 5191808
• PubChem SID: 24882521; 162246897
• PubChem CID: 13707375

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-131 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (NT)
• Linear Formula: OCHCH=CHO[N(CH2CH2CH2CH3)4]

DETAILS

Sigma Aldrich - 63287

Other Notes
Preparation of 3-alkoxy-2-propenals, versatile intermediates, by alkylation or by reaction of the tosylate with an alcoholate1,2,3,4
Packaging
1, 5 g in glass bottle