2,2-dimethylcyclohexan-1-one

• ChemBase ID: 70189
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C1(=O)C(CCCC1)(C)C
• Canonical SMILES: O=C1CCCCC1(C)C
• InChI: InChI=1S/C8H14O/c1-8(2)6-4-3-5-7(8)9/h3-6H2,1-2H3
• InChIKey: KNSPBSQWRKKAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylcyclohexan-1-one
• IUPAC Traditional name: cyclohexanone, 2,2-dimethyl-
• Synonyms: 2,2-Dimethylcyclohexanone; 2,2-Dimethylcyclohexanone; 2,2-dimethylcyclohexan-1-one; 2,2-二甲基环己酮

Database IDs

• CAS Number: 1193-47-1
• MDL Number: MFCD00134382
• PubChem SID: 162035912; 24863249
• PubChem CID: 136929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.587195
• LogD (pH = 7.4): 2.587195
• Log P: 2.587195
• Molar Refractivity: 37.3229 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

• Melting Point: -20 °C(lit.)
• Boiling Point: 169-170 °C/768 mmHg(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 0.912 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)
• Hydrophobicity(logP): 1.903

Safety Information

• Storage Warning: IRRITANT
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: 85%; 92%; 95%; 95+%
• Linear Formula: (CH3)2C6H8(=O)

DETAILS

Sigma Aldrich - 373613

Other Notes
Remainder 2-methylcyclohexanone
Packaging
1 g in glass bottle
250 mg in glass bottle