tert-butyl N-methylcarbamate

• ChemBase ID: 63902
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(OC(C)(C)C)NC
• Canonical SMILES: CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C6H13NO2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8)
• InChIKey: JHLVEBNWCCKSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-methylcarbamate
• Synonyms: Methylamine, N-BOC protected; tert-Butyl methylcarbamate; tert-Butyl-N-methylcarbamate; tert-butyl N-methylcarbamate

Database IDs

• CAS Number: 16066-84-5
• MDL Number: MFCD08899404
• PubChem SID: 162029641
• PubChem CID: 527635

CALCULATED PROPERTIES

• Acid pKa: 15.421858
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.86663854
• LogD (pH = 7.4): 0.86663854
• Log P: 0.86663854
• Molar Refractivity: 34.7918 cm^3
• Polarizability: 13.704357 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.079

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 96%