2-methylcyclohexan-1-one

• ChemBase ID: 108214
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC1CCCCC1=O
• Canonical SMILES: CC1CCCCC1=O
• InChI: InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
• InChIKey: LFSAPCRASZRSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclohexan-1-one
• IUPAC Traditional name: 2-methylcyclohexanone
• Synonyms: Tetrahydro-o-cresol; 2-Methylcyclohexanone; 2-methylcyclohexanone; o-METHYLCYCLOHEXANONE; 四氢邻甲酚; 2-甲基环己酮

Database IDs

• CAS Number: 583-60-8
• EC Number: 209-513-6
• MDL Number: MFCD00001635
• Beilstein Number: 506751
• PubChem SID: 24884659; 24901947; 24896879; 162095089
• PubChem CID: 11419
• FEMA ID: 3946
• Flavis Number: 7.179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0311806
• LogD (pH = 7.4): 2.0311806
• Log P: 2.0311806
• Molar Refractivity: 32.8219 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

• Melting Point: -14°C
• Boiling Point: 162-163 °C(lit.); 162-163°C
• Flash Point: 118.4 °F; 46°C(114°F); 48 °C
• Density: 0.924 g/mL at 25 °C(lit.); 0.925
• Refractive Index: 1.4480; n20/D 1.448; n20/D 1.448(lit.)

Safety Information

• RTECS: GW1750000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2297; UN2297
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20; R:10-20
• Safety Statements: 25; S:25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2297 3/PG 3

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: CH3C6H9(=O)

DETAILS

MP Biomedicals - 05206496

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W394602

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

Sigma Aldrich - M38400

Packaging
25, 100 mL in glass bottle

REFERENCES

• For use in the asymmetric synthesis of a steroid building block, see: Org. Synth. Coll., 9, 610 (1998); for reaction scheme. see (S)-(-)-1-Phenylethylamine, A12632.