3-methylbutanehydrazide

• ChemBase ID: 27109
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(NN)CC(C)C
• Canonical SMILES: NNC(=O)CC(C)C
• InChI: InChI=1S/C5H12N2O/c1-4(2)3-5(8)7-6/h4H,3,6H2,1-2H3,(H,7,8)
• InChIKey: OQNKZWDYYSHLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanehydrazide
• IUPAC Traditional name: I-valeric acid hydrazide
• Synonyms: 3-Methylbutanohydrazide

Database IDs

• CAS Number: 24310-18-7
• MDL Number: MFCD00466383
• PubChem SID: 160990416
• PubChem CID: 32283

CALCULATED PROPERTIES

• Acid pKa: 13.452253
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.10280867
• LogD (pH = 7.4): 0.105326995
• Log P: 0.105359584
• Molar Refractivity: 32.7265 cm^3
• Polarizability: 12.581209 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): -0.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%