N-(butoxymethyl)prop-2-enamide

• ChemBase ID: 146322
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: CCCCOCNC(=O)C=C
• Canonical SMILES: CCCCOCNC(=O)C=C
• InChI: InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4H,2-3,5-7H2,1H3,(H,9,10)
• InChIKey: UTSYWKJYFPPRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butoxymethyl)prop-2-enamide
• IUPAC Traditional name: N-(butoxymethyl)acrylamide
• Synonyms: N-(Butoxymethyl)acrylamide; N-(Butoxymethyl)acrylamide; N-(丁氧基甲基)丙烯酰胺

Database IDs

• CAS Number: 1852-16-0
• EC Number: 217-442-7
• MDL Number: MFCD00059417
• PubChem SID: 24869801; 162240520
• PubChem CID: 15817

CALCULATED PROPERTIES

• Acid pKa: 13.248116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.336705
• LogD (pH = 7.4): 1.3367046
• Log P: 1.3367052
• Molar Refractivity: 43.7369 cm^3
• Polarizability: 17.128191 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-128 °C/0.03 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.96 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

• RTECS: AS3450000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-63-23/24/25-36/37/38
• Safety Statements: 53-23-26-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H350-H361
• GHS Precautionary statements: P201-P261-P280-P301 + P310-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

Product Information

• Purity: 95+%
• Contains: 100 ppm hydroquinone monomethyl ether as inhibitor
• Linear Formula: H2C=CHCONHCH2O(CH2)3CH3

DETAILS

Sigma Aldrich - 461067

Packaging
100 mL in Sure/Seal™