(3E)-4-(dimethylamino)but-3-en-2-one

• ChemBase ID: 122912
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C(=C\N(C)C)/C(=O)C
• Canonical SMILES: CN(/C=C/C(=O)C)C
• InChI: InChI=1S/C6H11NO/c1-6(8)4-5-7(2)3/h4-5H,1-3H3/b5-4+
• InChIKey: QPWSKIGAQZAJKS-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(dimethylamino)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(dimethylamino)but-3-en-2-one
• Synonyms: (E)-4-(dimethylamino)but-3-en-2-one; trans-4-(Dimethylamino)-3-buten-2-one; 反式-4-二甲氨基-3-丁烯-2-酮

Database IDs

• CAS Number: 2802-08-6
• MDL Number: MFCD00142611
• PubChem SID: 162217265; 24873540
• PubChem CID: 5369152

CALCULATED PROPERTIES

• Acid pKa: 19.659044
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45060638
• LogD (pH = 7.4): 0.45060775
• Log P: 0.45060778
• Molar Refractivity: 34.547 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

• Boiling Point: 101-102 °C/5 mmHg(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 0.973 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.557(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)2NCH=CHCOCH3

DETAILS

Sigma Aldrich - 511439

Packaging
5, 25 g in glass bottle