1-ethenylazepan-2-one

• ChemBase ID: 148568
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C=CN1CCCCCC1=O
• Canonical SMILES: C=CN1CCCCCC1=O
• InChI: InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2
• InChIKey: JWYVGKFDLWWQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenylazepan-2-one
• IUPAC Traditional name: 1-ethenylazepan-2-one
• Synonyms: N-Vinylcaprolactam; 1-Ethenylhexahydro-2H-azepine-2-one; N-Vinyl-6-hexanolactone; N-Vinyl-epsilon-caprolactam; 1-Vinylazepan-2-one; N-乙烯基己内酰胺; N-乙烯-ε-己内酰胺

Database IDs

• CAS Number: 2235-00-9
• EC Number: 218-787-6
• MDL Number: MFCD00080693
• PubChem SID: 24866004; 162242743
• PubChem CID: 75227

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0378785
• LogD (pH = 7.4): 1.0378785
• Log P: 1.0378785
• Molar Refractivity: 40.0488 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 35-38 °C (dec.)(lit.)
• Boiling Point: 128 °C/21 mmHg(lit.); 128°C/21mm
• Flash Point: 101 °C; 101°C(214°F); 213.8 °F
• Density: 1.029; 1.029 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C8H13NO

DETAILS

Sigma Aldrich - 415464

Packaging
100, 500 g in poly bottle