1-methylazepan-2-one

• ChemBase ID: 81883
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1(C(=O)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1=O
• InChI: InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3
• InChIKey: ZWXPDGCFMMFNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylazepan-2-one
• IUPAC Traditional name: 1-methylazepan-2-one
• Synonyms: 1-methylazepan-2-one; Hexahydro-1-methyl-2H-azepin-2-one; N-Methylcaprolactam; 六氢-1-甲基-2H-氮杂卓-2-酮; N-甲基己内酰胺

Database IDs

• CAS Number: 2556-73-2
• EC Number: 219-874-1
• MDL Number: MFCD00003263
• PubChem SID: 24853455; 162069002
• PubChem CID: 17369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.533204
• LogD (pH = 7.4): 0.5332041
• Log P: 0.5332041
• Molar Refractivity: 36.3566 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108 °C/6 mmHg(lit.); 106-108°C/6mm
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Density: 0.991; 0.991 g/mL at 25 °C(lit.)
• Refractive Index: 1.4840; n20/D 1.484(lit.)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: CM4025000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 99%
• Empirical Formula (Hill Notation): C7H13NO

DETAILS

Sigma Aldrich - 224766

Packaging
25 g in glass bottle