1-acetylazepan-2-one

• ChemBase ID: 153070
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CC(=O)N1CCCCCC1=O
• Canonical SMILES: CC(=O)N1CCCCCC1=O
• InChI: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3
• InChIKey: QISSLHPKTCLLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylazepan-2-one
• IUPAC Traditional name: 1-acetylazepan-2-one
• Synonyms: 1-Acetylhexahydro-2H-azepine-2-one; N-Acetyl-6-hexanolactone; 1-Acetylhexahydro-2H-azepin-2-one; 1-Acetyl-2-oxohexamethyleneimine; N-Acetylcaprolactam; 1-Acetylazepan-2-one; N-乙酰基己内酰胺; N-乙酰己内酰胺

Database IDs

• CAS Number: 1888-91-1
• EC Number: 217-565-6
• MDL Number: MFCD00003262
• Beilstein Number: 119598
• PubChem SID: 24856858; 162247210
• PubChem CID: 15904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29813632
• LogD (pH = 7.4): 0.29813632
• Log P: 0.29813632
• Molar Refractivity: 41.0258 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/12mm; 134-135 °C/26 mmHg(lit.)
• Flash Point: 122 °C; 122°C(252°F); 251.6 °F
• Density: 1.094; 1.094 g/mL at 25 °C(lit.)
• Refractive Index: 1.4890; n20/D 1.489; n20/D 1.489(lit.)

Safety Information

• RTECS: CM3599500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H13NO2

DETAILS

Sigma Aldrich - 283010

Packaging
5, 250 mL in glass bottle