methyl N-butylcarbamate

• ChemBase ID: 110906
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CCCCNC(=O)OC
• Canonical SMILES: CCCCNC(=O)OC
• InChI: InChI=1S/C6H13NO2/c1-3-4-5-7-6(8)9-2/h3-5H2,1-2H3,(H,7,8)
• InChIKey: NYVDNVCZHTXXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-butylcarbamate
• IUPAC Traditional name: methyl N-butylcarbamate
• Synonyms: METHYL N-n-BUTYLCARBAMATE

Database IDs

• PubChem SID: 162106421
• PubChem CID: 96524

CALCULATED PROPERTIES

• Acid pKa: 16.163614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1365778
• LogD (pH = 7.4): 1.1365778
• Log P: 1.1365778
• Molar Refractivity: 34.8598 cm^3
• Polarizability: 13.704357 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216909

MP Biomedicals Rare Chemical collection