(2E)-3-(dimethylamino)prop-2-enal

• ChemBase ID: 70772
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C(=O)/C=C/N(C)C
• Canonical SMILES: O=C/C=C/N(C)C
• InChI: InChI=1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3/b4-3+
• InChIKey: RRLMPLDPCKRASL-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)prop-2-enal; 3-(dimethylamino)prop-2-enal
• IUPAC Traditional name: (2E)-3-(dimethylamino)prop-2-enal; 3-(dimethylamino)prop-2-enal
• Synonyms: 3-Dimethylaminoacrylaldehyde; 3-(Dimethylamino)-acrolein; (2E)-3-(dimethylamino)prop-2-enal; 3-Dimethylaminoacrolein; 3-二甲胺基丙烯醛

Database IDs

• CAS Number: 927-63-9
• EC Number: 213-157-7
• MDL Number: MFCD00006999
• Beilstein Number: 969389
• PubChem SID: 24858458; 24864301; 162036482
• PubChem CID: 638320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.037635773
• LogD (pH = 7.4): -0.037634034
• Log P: -0.03763401
• Molar Refractivity: 30.0705 cm^3
• Polarizability: 10.906219 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 270-273 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.99 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584; n20/D 1.584(lit.)
• Hydrophobicity(logP): 0.177

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• 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
• RID/ADR: UN 3267 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 90%; 95%; 95+%
• Grade: technical
• Linear Formula: (CH3)2NCH=CHCHO

DETAILS

Sigma Aldrich - 305839

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 38985

Other Notes
Reagent for vinylogous Vilsmeier formylation1,2