4-[(2-hydroxyethyl)amino]pent-3-en-2-one

• ChemBase ID: 151944
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C/C(=C\C(=O)C)/NCCO
• Canonical SMILES: C/C(=C\C(=O)C)/NCCO
• InChI: InChI=1S/C7H13NO2/c1-6(5-7(2)10)8-3-4-9/h5,8-9H,3-4H2,1-2H3
• InChIKey: CNRDGDCLFLAOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)amino]pent-3-en-2-one
• IUPAC Traditional name: 4-[(2-hydroxyethyl)amino]pent-3-en-2-one
• Synonyms: (3Z)-4-[(2-Hydroxyethyl)amino]-3-penten-2-one; (3Z)-4-[(2-羟基乙基)氨基]-3-戊烯-2-酮

Database IDs

• CAS Number: 312933-35-0
• MDL Number: MFCD15141949
• PubChem SID: 24880067; 162246090
• PubChem CID: 5846240

CALCULATED PROPERTIES

• Acid pKa: 15.588901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62605304
• LogD (pH = 7.4): -0.55124503
• Log P: -0.5502028
• Molar Refractivity: 41.3637 cm^3
• Polarizability: 15.220717 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C(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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3C(O)CH=C(CH3)NHCH2CH2OH

DETAILS

Sigma Aldrich - 562998

Packaging
1 g in glass bottle