cycloheptanone

• ChemBase ID: 91089
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: O=C1CCCCCC1
• Canonical SMILES: O=C1CCCCCC1
• InChI: InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
• InChIKey: CGZZMOTZOONQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptanone
• IUPAC Traditional name: cycloheptanone
• Synonyms: Suberone; 1-Oxocycloheptane; Cycloheptanone 97%; CYCLOHEPTANONE; Cycloheptanone; 环庚酮

Database IDs

• CAS Number: 502-42-1
• EC Number: 207-937-6
• MDL Number: MFCD00004159
• Beilstein Number: 969823
• Merck Index: 142722
• PubChem SID: 24893205; 24857345; 162077793
• PubChem CID: 10400
• CHEMBL: 18607
• Chemspider ID: 9971
• Wikipedia Title: Cycloheptanone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.932763
• LogD (pH = 7.4): 1.932763
• Log P: 1.932763
• Molar Refractivity: 32.8484 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Colorless liquid
• Melting Point: -21°C; -21°C
• Boiling Point: 177-179°C; 179 °C(lit.); 179–181 °C; 179-181°C
• Flash Point: 132.8 °F; 55°C(131°F); 56 °C; 56°C; 56 °C
• Density: 0.949 g/cm^3 (20 °C); 0.951 g/mL at 25 °C(lit.); 0.952; 0.956
• Refractive Index: 1.4610; n20/D 1.461; n20/D 1.461(lit.)

Safety Information

• Storage Warning: Flammable
• RTECS: GU3325000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 22-41; R41
• Safety Statements: 26-39; 36; S23 S24/25 S26 S39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H318; H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: ≥95.0% (GC); 99%
• Grade: purum
• Linear Formula: C7H12(=O)

DETAILS

MP Biomedicals - 05214892

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C99000

Packaging
25, 100, 250 g in glass bottle

REFERENCES

• Reaction with tributyl[(methoxymethoxy)methyl]stannane (see Tri-n-butyltin hydride, A13298) is the equivalent of attack by hydroxymethyl anion: Org. Synth. Coll., 9, 493 (1998):