3-ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 75197
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: O=C1C(=C(CN1)C)CC
• Canonical SMILES: CCC1=C(C)CNC1=O
• InChI: InChI=1S/C7H11NO/c1-3-6-5(2)4-8-7(6)9/h3-4H2,1-2H3,(H,8,9)
• InChIKey: YCTNTSVMJWIYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-ethyl-4-methyl-1,5-dihydropyrrol-2-one
• Synonyms: 3-Ethyl-4-methyl-3-pyrrolin-2-one; 3-Ethyl-4-methyl-3-pyrrolin-2-one; 3-Ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one; 3-乙基-4-甲基-3-吡咯啉-2-酮

Database IDs

• CAS Number: 766-36-9
• MDL Number: MFCD00173861
• PubChem SID: 24879585; 162040115
• PubChem CID: 854146

CALCULATED PROPERTIES

• Acid pKa: 14.037819
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6576015
• LogD (pH = 7.4): 0.65760195
• Log P: 0.6576021
• Molar Refractivity: 36.4373 cm^3
• Polarizability: 13.860147 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.); 100-104°C; 100-104°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H11NO

DETAILS

Sigma Aldrich - 556815

Packaging
5 g in glass bottle