3-(dimethylamino)-2-methylprop-2-enal

• ChemBase ID: 81821
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: O=C/C(=C/N(C)C)/C
• Canonical SMILES: O=C/C(=C/N(C)C)/C
• InChI: InChI=1S/C6H11NO/c1-6(5-8)4-7(2)3/h4-5H,1-3H3
• InChIKey: JGAMOQYFDMQPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-methylprop-2-enal
• IUPAC Traditional name: 3-(dimethylamino)-2-methylprop-2-enal
• Synonyms: 3-(Dimethylamino)methacrylaldehyde; 3-(Dimethylamino)-2-methylprop-2-enal; 3-(Dimethylamino)-2-methyl-2-propenal; 2-甲基-3-二甲氨基-2-丙烯醛

Database IDs

• CAS Number: 19125-76-9
• MDL Number: MFCD00075471
• PubChem SID: 24862523; 162068940
• PubChem CID: 2777801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.85937154
• LogD (pH = 7.4): 0.2801907
• Log P: 0.35791647
• Molar Refractivity: 34.4276 cm^3
• Polarizability: 12.746525 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 34-38°C
• Boiling Point: 110-115 °C/1 mmHg(lit.); 110-115°C/1mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 0.971; 0.971 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: (CH3)2NCH=C(CH3)CHO

DETAILS

Sigma Aldrich - 365459

Packaging
5 g in glass bottle