3-methylbutanamide

• ChemBase ID: 79995
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: O=C(N)CC(C)C
• Canonical SMILES: CC(CC(=O)N)C
• InChI: InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
• InChIKey: SANOUVWGPVYVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanamide
• IUPAC Traditional name: isovaleric acid amide; 3-methylbutanamide
• Synonyms: 3-Methylbutyramide; Isovaleramide; 3-Methylbutanamide; Isovaleramide; Isopentanamide; Isovaleric acid amide; Isovaleric amide; beta-Methylbutyramide; Isovaleramide; 异戊酰胺

Database IDs

• CAS Number: 541-46-8
• EC Number: 208-781-1
• MDL Number: MFCD00014807
• Beilstein Number: 1740789
• Merck Index: 145230
• PubChem SID: 162044758
• PubChem CID: 10930
• KEGG ID: D04637
• Unique Ingredient Identifier: 9CP4KB634M
• Wikipedia Title: Isovaleramide

CALCULATED PROPERTIES

• Molar Refractivity: 28.2424 cm^3
• Polarizability: 11.1500025 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.025959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.40183523
• LogD (pH = 7.4): 0.4018353
• Log P: 0.4018353

PROPERTIES

Physical Property

• Melting Point: 134-138°C; 135-137°C; 137°C
• Boiling Point: 226°C; 232°C

Safety Information

• Storage Warning: Irritant
• RTECS: EJ3650000
• TSCA Listed: 是

Pharmacology Properties

• Target: Others

Product Information

• Purity: 97%; 98%
• Salt Data: Free Base