tert-butyl N-ethylcarbamate

• ChemBase ID: 118908
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(OC(C)(C)C)NCC
• Canonical SMILES: CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H15NO2/c1-5-8-6(9)10-7(2,3)4/h5H2,1-4H3,(H,8,9)
• InChIKey: ISTGQSQWSKCNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-ethylcarbamate
• IUPAC Traditional name: tert-butyl N-ethylcarbamate
• Synonyms: tert-butyl ethylcarbamate; tert-Butyl ethylcarbamate; N-Boc-ethylamine; N-Boc-乙胺

Database IDs

• CAS Number: 38267-76-4
• MDL Number: MFCD12923020
• PubChem SID: 162102621
• PubChem CID: 11198486

CALCULATED PROPERTIES

• Acid pKa: 16.256031
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2234465
• LogD (pH = 7.4): 1.2234465
• Log P: 1.2234465
• Molar Refractivity: 39.5404 cm^3
• Polarizability: 15.537319 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-41°C
• Partition Coefficient: 1.38

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%