2,6-dimethylcyclohexan-1-one

• ChemBase ID: 111772
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC1CCCC(C)C1=O
• Canonical SMILES: O=C1C(C)CCCC1C
• InChI: InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3
• InChIKey: AILVYPLQKCQNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylcyclohexan-1-one
• IUPAC Traditional name: cyclohexanone, 2,6-dimethyl-
• Synonyms: 2,6-DIMETHYLCYCLOHEXANONE; 2,6-Dimethylcyclohexanone, mixture of isomers; 2,6-Dimethylcyclohexanone; 2,6-Dimethylcyclohexanone, cis + trans; 2,6-二甲基环己酮，异构体混合物; 2,6-二甲基环己酮; 2,6-二甲基环己酮, 顺+ 反

Database IDs

• CAS Number: 2816-57-1
• EC Number: 220-570-6
• MDL Number: MFCD00001637
• Beilstein Number: 1099000
• PubChem SID: 162097171; 24846570
• PubChem CID: 17780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5741668
• LogD (pH = 7.4): 2.5741668
• Log P: 2.5741668
• Molar Refractivity: 37.3964 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 174-176 °C(lit.); 174-176°C; 90-91 °C/18 mmHg(lit.)
• Flash Point: 123.8 °F; 51 °C; 51°C(123°F)
• Density: 0.918; 0.925 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.447; n20/D 1.447(lit.)

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-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 1224 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: (CH3)2C6H8(=O)
• Empirical Formula (Hill Notation): C8H14O

DETAILS

MP Biomedicals - 05220873

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 102261

Packaging
25 g in glass bottle