hexanamide

• ChemBase ID: 109080
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CCCCCC(=O)N
• Canonical SMILES: CCCCCC(=O)N
• InChI: InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
• InChIKey: ALBYIUDWACNRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanamide
• IUPAC Traditional name: hexanamide
• Synonyms: n-CAPROIC AMIDE; Caproamide; Hexanoamide; 正己酰胺; 己酰胺

Database IDs

• CAS Number: 628-02-4
• EC Number: 211-024-8
• MDL Number: MFCD00008046
• PubChem SID: 162094736; 24857654
• PubChem CID: 12332

CALCULATED PROPERTIES

• Acid pKa: 17.080286
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0039531
• LogD (pH = 7.4): 1.0039535
• Log P: 1.0039535
• Molar Refractivity: 32.8958 cm^3
• Polarizability: 12.988816 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.)

Safety Information

• RTECS: MN7875000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: CH3(CH2)4CONH2

DETAILS

MP Biomedicals - 05209764

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 293393

Packaging
1 g in glass bottle