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57696-89-6

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Basic Information
CAS No.: 57696-89-6
Name: 3,5,5-Trimethylcyclohexane-1,2-dione
Article Data: 11
Molecular Structure:
Molecular Structure of 57696-89-6 (3,5,5-Trimethylcyclohexane-1,2-dione)
Formula: C9H14O2
Molecular Weight: 154.209
Synonyms: 1,2-Cyclohexanedione, 3,5,5-trimethyl-;3,5,5-Trimethyl-1,2-cyclohexanedione;
EINECS: 640-099-3
Density: 0.976 g/cm3
Melting Point: 89-92℃
Boiling Point: 214.6 °C at 760 mmHg
Flash Point: 77.1 °C
Appearance: white crystallien powder
Risk Codes: 36/38
Safety: 36-26
PSA: 34.14000
LogP: 1.58070
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3,5,5-Trimethyl-1,2-cyclohexanedione

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Conditions
ConditionsYield
With hydrogenchloride
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3,5,5-Trimethylcyclohex-2-en-1-one

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Conditions
ConditionsYield
With permanganate(VII) ion at 0℃; Destillation des angesaeuerten Reaktionsprodukts;
Multi-step reaction with 2 steps
1: methanol; aqueous hydrogen peroxide; aq. NaOH solution
2: aqueous HCl
View Scheme

3-(1,1-dimethyl-3-oxo-butyl)-furan-2,4-dione

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Conditions
ConditionsYield
With hydrogenchloride at 120℃;
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6-bromo-2,4,4-trimethyl-cyclohex-2-enone

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3,5,5-Trimethyl-1,2-cyclohexanedione

Conditions
ConditionsYield
With sulfuric acid

2,2-dibromo-3,5,5-trimethyl-cyclohexanone

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3,5,5-Trimethyl-1,2-cyclohexanedione

Conditions
ConditionsYield
With potassium hydroxide

2,2-dibromo-3,5,5-trimethyl-cyclohexanone

A

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B

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Conditions
ConditionsYield
With potassium hydroxide
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sodium acetate

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acetic acid

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B

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6-bromo-2,4,4-trimethyl-cyclohex-2-enone

...Expand
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2,6-Diacetoxy-3,3,5-trimethyl-cyclohexanon-(1)

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3,5,5-Trimethyl-1,2-cyclohexanedione

Conditions
ConditionsYield
With hydrogenchloride In ethanol
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dihydroisophorone

57696-89-6

3,5,5-Trimethyl-1,2-cyclohexanedione

Conditions
ConditionsYield
(i) Br2, (ii) aq. KOH; Multistep reaction;
Multi-step reaction with 2 steps
1: glacial acetic acid; bromine
2: diluted KOH-solution
View Scheme
Multi-step reaction with 2 steps
1: glacial acetic acid; bromine
2: KOH-solution
View Scheme
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Chemistry

Molecule structure of 3,5,5-Trimethylcyclohexane-1,2-dione (CAS NO.57696-89-6):

IUPAC Name: 3,5,5-Trimethylcyclohexane-1,2-dione 
Molecular Weight: 154.20626 g/mol
Molecular Formula: C9H14O2
Density: 0.976 g/cm3 
Boiling Point: 214.6 °C at 760 mmHg 
Flash Point: 77.1 °C
Index of Refraction: 1.444
Molar Refractivity: 41.96 cm3
Molar Volume: 157.8 cm3 
Surface Tension: 28.7 dyne/cm 
Enthalpy of Vaporization: 45.09 kJ/mol
Vapour Pressure: 0.155 mmHg at 25 °C
XLogP3-AA: 1.4
H-Bond Acceptor: 2
Tautomer Count: 12
Exact Mass: 154.09938
MonoIsotopic Mass: 154.09938
Topological Polar Surface Area: 34.1
Heavy Atom Count: 11
Canonical SMILES: CC1CC(CC(=O)C1=O)(C)C
InChI: InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
InChIKey: WEUZZYGESXCTCU-UHFFFAOYSA-N

Uses

 3,5,5-Trimethylcyclohexane-1,2-dione (CAS NO.57696-89-6) is used for flue-cured tobacco type, blended cigarette flavoring or feeding.

Specification

 3,5,5-Trimethylcyclohexane-1,2-dione (CAS NO.57696-89-6) is also named as 1,2-cyclohexanedione, 3,5,5-trimethyl- ; 3,5,5-Trimethyl-1,2-cyclohexanedione ; 3,5,5-Trimethyl-cyclohexane-1,2-dione ; 3,5,5-Trimethylcyclohexane-1,2-dione, 98% .