tert-butyl N-(buta-2,3-dien-1-yl)carbamate

• ChemBase ID: 143368
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: CC(C)(C)OC(=O)NCC=C=C
• Canonical SMILES: C=C=CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h6H,1,7H2,2-4H3,(H,10,11)
• InChIKey: AMRPVMHVZVNBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(buta-2,3-dien-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(buta-2,3-dien-1-yl)carbamate
• Synonyms: (Boc-aminomethyl)allene; 1-(Boc-amino)-2,3-butadiene

Database IDs

• CAS Number: 92136-43-1
• MDL Number: MFCD18252670
• PubChem SID: 162237588
• PubChem CID: 14585915

CALCULATED PROPERTIES

• Acid pKa: 14.773285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8348104
• LogD (pH = 7.4): 1.8348104
• Log P: 1.8348104
• Molar Refractivity: 48.2362 cm^3
• Polarizability: 18.419994 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Density: 0.965 g/mL at 25 °C
• Refractive Index: n20/D 1.469

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H15NO2

DETAILS

Sigma Aldrich - 724513

Packaging
500 mg in glass bottle