tert-butyl N-(prop-2-en-1-yl)carbamate

• ChemBase ID: 21429
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: O(C(=O)NCC=C)C(C)(C)C
• Canonical SMILES: C=CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO2/c1-5-6-9-7(10)11-8(2,3)4/h5H,1,6H2,2-4H3,(H,9,10)
• InChIKey: AWARHXCROCWEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(prop-2-en-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(prop-2-en-1-yl)carbamate
• Synonyms: tert-Butyl N-allylcarbamate; tert-Butyl allylcarbamate; tert-Butyl N-allylcarbamate; ALLYL-N-tert-BUTYL CARBAMATE; 叔丁氧基 N-氨基甲酸丙烯

Database IDs

• CAS Number: 22815-62-9; 78888-18-3
• MDL Number: MFCD00191870
• PubChem SID: 160984736; 24866427
• PubChem CID: 4067274

CALCULATED PROPERTIES

• Acid pKa: 15.187286
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5978884
• LogD (pH = 7.4): 1.5978884
• Log P: 1.5978884
• Molar Refractivity: 43.9545 cm^3
• Polarizability: 17.128191 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38 °C(lit.); 36-38°C
• Boiling Point: 48-50°C/0.3mm
• Flash Point: 174.2 °F; 79 °C
• Density: 0.938 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: H2C=CHCH2NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 422339

Packaging
10, 50 g in glass bottle