N-tert-butylprop-2-enamide

• ChemBase ID: 58257
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C(=O)(NC(C)(C)C)C=C
• Canonical SMILES: C=CC(=O)NC(C)(C)C
• InChI: InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)
• InChIKey: XFHJDMUEHUHAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylprop-2-enamide
• IUPAC Traditional name: tert-butylacrylamide
• Synonyms: N-(tert-Butyl)acrylamide; N-tert-Butylacrylamide; N-tert-BUTYLACRYLAMIDE PRACTICAL GRADE; N-tert-butylprop-2-enamide; N-叔丁基丙烯酰胺

Database IDs

• CAS Number: 107-58-4
• EC Number: 203-505-6
• MDL Number: MFCD00026271
• Beilstein Number: 1742331
• PubChem SID: 24865764; 162063020
• PubChem CID: 7877

CALCULATED PROPERTIES

• Acid pKa: 16.299622
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0036397
• LogD (pH = 7.4): 1.0036404
• Log P: 1.0036404
• Molar Refractivity: 37.8159 cm^3
• Polarizability: 14.58837 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C; 126-129 °C(lit.); 128-130°C
• Hydrophobicity(logP): 0.654

Safety Information

• Storage Warning: IRRITANT
• RTECS: AS3460000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Grade: PRACTICAL
• Linear Formula: CH2=CHCONHC(CH3)3

DETAILS

MP Biomedicals - 05209626

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 411779

Packaging
100, 500 g in glass bottle