N-pentylformamide

• ChemBase ID: 153014
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CCCCCNC=O
• Canonical SMILES: CCCCCNC=O
• InChI: InChI=1S/C6H13NO/c1-2-3-4-5-7-6-8/h6H,2-5H2,1H3,(H,7,8)
• InChIKey: UBKOTQBYKQFINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-pentylformamide
• IUPAC Traditional name: N-pentylformamide
• Synonyms: N-(1-Pentyl)formamide; N-(1-戊基)甲酰胺

Database IDs

• CAS Number: 2591-79-9
• MDL Number: MFCD07784338
• PubChem SID: 162247154; 24880556
• PubChem CID: 16217248

CALCULATED PROPERTIES

• Acid pKa: 16.811707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.91315615
• LogD (pH = 7.4): 0.9131567
• Log P: 0.9131567
• Molar Refractivity: 33.3467 cm^3
• Polarizability: 12.988816 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.891 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C6H13NO

DETAILS

Sigma Aldrich - 577243

Packaging
1 g in glass bottle