N-[(2-methylpropoxy)methyl]prop-2-enamide

• ChemBase ID: 149078
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: CC(C)COCNC(=O)C=C
• Canonical SMILES: C=CC(=O)NCOCC(C)C
• InChI: InChI=1S/C8H15NO2/c1-4-8(10)9-6-11-5-7(2)3/h4,7H,1,5-6H2,2-3H3,(H,9,10)
• InChIKey: KCTMTGOHHMRJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylpropoxy)methyl]prop-2-enamide
• IUPAC Traditional name: N-[(2-methylpropoxy)methyl]prop-2-enamide
• Synonyms: N-(Isobutoxymethyl)acrylamide; N-(异丁氧基甲基)丙烯酰胺

Database IDs

• CAS Number: 16669-59-3
• MDL Number: MFCD00043107
• PubChem SID: 24866986; 162243246
• PubChem CID: 27979

CALCULATED PROPERTIES

• Acid pKa: 13.247838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2571067
• LogD (pH = 7.4): 1.2571088
• Log P: 1.2571094
• Molar Refractivity: 43.6075 cm^3
• Polarizability: 17.128191 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.97 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• RTECS: AS3630000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-46-21/22-36-43-48/20/21/22-62
• Safety Statements: 53-26-36/37-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312-H315-H317-H318-H331-H340-H350-H361f-H373
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Grade: technical grade
• Contains: 200 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: CH2=CHCONHCH2OCH2CH(CH3)2

DETAILS

Sigma Aldrich - 436534

Packaging
100, 500 mL in glass bottle