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| CAS No.: | 116-26-7 |
|---|---|
| Name: | SAFRANAL |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C10H14O |
| Molecular Weight: | 150.221 |
| Synonyms: | 2,2,6-Trimethyl-4,6-cyclohexadien-1-aldehyde;2,6,6-Trimethyl-1,3-cyclohexadiene-1-aldehyde;2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehyde;Safranal; |
| EINECS: | 204-133-7 |
| Density: | 0.975 g/cm3 |
| Melting Point: | <25 °C |
| Boiling Point: | 217.3 °C at 760 mmHg |
| Flash Point: | 80.4 °C |
| Solubility: | 514.9mg/L at 20℃ |
| Appearance: | Liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 2.48790 |
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Specification
The 1,3-Cyclohexadiene-1-carboxaldehyde,2,6,6-trimethyl-, with the CAS registry number 116-26-7, is also known as 2,6,6-Trimethyl-1,3-cyclohexadiene-1-aldehyde. Its EINECS number is 204-133-7. This chemical's molecular formula is C10H14O and molecular weight is 150.22. What's more, its systematic name is 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde.
Physical properties of 1,3-Cyclohexadiene-1-carboxaldehyde,2,6,6-trimethyl- are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 94.63; (6)ACD/BCF (pH 7.4): 94.63; (7)ACD/KOC (pH 5.5): 903.77; (8)ACD/KOC (pH 7.4): 903.77; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 47.5 cm3; (15)Molar Volume: 154 cm3; (16)Polarizability: 18.83×10-24 cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 0.975 g/cm3; (19)Flash Point: 80.4 °C; (20)Enthalpy of Vaporization: 45.37 kJ/mol; (21)Boiling Point: 217.3 °C at 760 mmHg; (22)Vapour Pressure: 0.134 mmHg at 25 °C.
Preparation: this chemical can be prepared by 4,5-dibromo-4,8,8-trimethyl-1-oxa-spiro[2.5]octane at the temperature of 105 °C. This reaction will need reagent Li2CO3 and solvent dimethylformamide with the reaction time of 14 hours. The yield is about 62%.
![The 1,3-Cyclohexadiene-1-carboxaldehyde,2,6,6-trimethyl- can be prepared by 4,5-dibromo-4,8,8-trimethyl-1-oxa-spiro[2.5]octane at the temperature of 105 °C.](/UserFilesUpload/fanying.JPG)
Uses of 1,3-Cyclohexadiene-1-carboxaldehyde,2,6,6-trimethyl-: it can be used to produce 4-methyl-6-(2,6,6-trimethyl-cyclohexa-1,3-dienyl)-5,6-dihydro-pyran-2-one. It will need reagent LDA and solvent tetrahydrofuran hexane with the reaction time of 30 mins. The yield is about 46%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\C1=C(\C=C/CC1(C)C)C
(2)InChI: InChI=1/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
(3)InChIKey: SGAWOGXMMPSZPB-UHFFFAOYAY