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Cas Database |
| Name |
3,5,5-Trimethylcyclohexane-1,2-dione |
EINECS | 640-099-3 |
| CAS No. | 57696-89-6 | Density | 0.976 g/cm3 |
| PSA | 34.14000 | LogP | 1.58070 |
| Solubility | N/A | Melting Point |
89-92℃ |
| Formula | C9H14O2 | Boiling Point | 214.6 °C at 760 mmHg |
| Molecular Weight | 154.209 | Flash Point | 77.1 °C |
| Transport Information | N/A | Appearance | white crystallien powder |
| Safety | 36-26 | Risk Codes | 36/38 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,2-Cyclohexanedione, 3,5,5-trimethyl-;3,5,5-Trimethyl-1,2-cyclohexanedione; |
Article Data | 11 |
3,5,5-Trimethylcyclohexane-1,2-dione Synthetic route
- 10276-21-8
isophorone oxide
- 109-63-7
trifluoroborane diethyl ether
- 71-43-2
benzene
A
- 4694-12-6
2,4,4-trimethylcyclopentan-1-one
B
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
C
- 10275-88-4
(+/-)-1,4,4-trimethyl-2-oxo-cyclopentanecarbaldehyde
- 10276-21-8
isophorone oxide
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
| Conditions | Yield |
|---|---|
| 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 |
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 120℃; |
- 684214-94-6
6-bromo-2,4,4-trimethyl-cyclohex-2-enone
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
| Conditions | Yield |
|---|---|
| With sulfuric acid |
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
A
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
B
- 861573-63-9
1-hydroxy-2,4,4-trimethyl-cyclopentanecarboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
- 108127-54-4
(+/-)-2r,6t-dibromo-2,4,4-trimethyl-cyclohexanone
- 127-09-3
sodium acetate
- 64-19-7
acetic acid
A
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
B
- 684214-94-6
6-bromo-2,4,4-trimethyl-cyclohex-2-enone
- 100533-42-4
2,6-Diacetoxy-3,3,5-trimethyl-cyclohexanon-(1)
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol |
- 873-94-9
dihydroisophorone
- 57696-89-6
3,5,5-Trimethyl-1,2-cyclohexanedione
| Conditions | Yield |
|---|---|
| (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 |
3,5,5-Trimethylcyclohexane-1,2-dione Chemical Properties
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
3,5,5-Trimethylcyclohexane-1,2-dione 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.
3,5,5-Trimethylcyclohexane-1,2-dione 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% .
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