butanamide

• ChemBase ID: 1881
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: CCCC(=O)N
• Canonical SMILES: CCCC(=O)N
• InChI: InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
• InChIKey: DNSISZSEWVHGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanamide
• IUPAC Traditional name: butyramide
• Synonyms: butanamide; Butyramide; Butyramide; n-Butylamide; Amide C4; Butyramide; C4 酰胺; 丁酰胺

Database IDs

• CAS Number: 541-35-5
• EC Number: 208-776-4
• MDL Number: MFCD00041894
• Beilstein Number: 1361528
• Merck Index: 141592
• PubChem SID: 46507100; 160965336; 24851545
• PubChem CID: 10927
• CHEBI ID: 50724
• Chemspider ID: 10464
• DrugBank ID: DB02121
• Unique Ingredient Identifier: 9J6OR937VR
• Wikipedia Title: Butyramide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.960571
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.114816144
• LogD (pH = 7.4): 0.11481618
• Log P: 0.11481618
• Molar Refractivity: 23.6938 cm^3
• Polarizability: 9.313932 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.13
• LOG S: 0.39
• Solubility (Water): 2.16e+02 g/l

PROPERTIES

Physical Property

• Solubility: 163 mg/mL at 15 oC [VERSCHUEREN,K (1996)]
• Melting Point: 113-116°C; 114-116 °C; 115 - 116°C
• Boiling Point: 216°C; 216°C
• Density: 1.03 g/cm^3; 1.032
• Hydrophobicity(logP): -0.056; -0.21 [HANSCH,C ET AL. (1995)]

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Ggt1(116568)

Product Information

• Purity: ≥98.0% (T); 95%; 98%
• Linear Formula: CH3CH2CH2CONH2

DETAILS

DrugBank - DB02121

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 19240

Packaging
100 g in glass bottle