2,6,6-trimethylcyclohex-2-ene-1,4-dione

• ChemBase ID: 119103
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C1(=CC(=O)CC(C1=O)(C)C)C
• Canonical SMILES: O=C1C=C(C)C(=O)C(C1)(C)C
• InChI: InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
• InChIKey: AYJXHIDNNLJQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethylcyclohex-2-ene-1,4-dione
• IUPAC Traditional name: 2,6,6-trimethylcyclohex-2-ene-1,4-dione
• Synonyms: 2,6,6-trimethylcyclohex-2-ene-1,4-dione; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione; 4-Oxoisophorone; Ketoisophorone; 4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione; 4-Ketoisophorone; 2,6,6-三甲基-2-环己烯-1,4-二酮; 4-氧代异佛尔酮; 茶香酮; 4-氧代异佛尔酮; 2,6,6-三甲基-2-环己烯-1,4-二酮

Database IDs

• CAS Number: 1125-21-9
• EC Number: 214-406-2
• MDL Number: MFCD00043119
• Beilstein Number: 2207030
• PubChem SID: 24889659; 24859797; 162107309; 24901693
• PubChem CID: 62374
• FEMA ID: 3421
• Council of Europe Number: 11200
• Flavis Number: 7.109

CALCULATED PROPERTIES

• Acid pKa: 18.851038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1610963
• LogD (pH = 7.4): 2.1610963
• Log P: 2.1610963
• Molar Refractivity: 43.3914 cm^3
• Polarizability: 16.482826 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28 °C(lit.); ca 20°C
• Boiling Point: 222 °C(lit.); 92-94 °C/11 mmHg(lit.); 92-94°C/11mm
• Flash Point: 201.2 °F; 94 °C; 96°C(204°F)
• Density: 1.030
• Refractive Index: 1.4910; n20/D 1.491(lit.)
• Organoleptic: musty; woody; sweet

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/38; 22-43
• Safety Statements: 23-26-36/37; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319; H301-H317; H301-H334
• GHS Precautionary statements: P261-P301 + P310-P342 + P311; P280-P301 + P310; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (GC); ≥98%; 98%; 98+%
• Grade: FG; Halal; Kosher; purum
• Empirical Formula (Hill Notation): C9H12O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 329517

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W342106

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum