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| CAS No.: | 873-94-9 |
|---|---|
| Name: | 3,3,5-Trimethylcyclohexanone |
| Article Data: | 137 |
| Molecular Structure: | |
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| Formula: | C9H16O |
| Molecular Weight: | 140.225 |
| Synonyms: | (?à)-3,3,5-Trimethylcyclohexanone;(?à)-Dihydroisophorone;3,3,5-Trimethyl-1-cyclohexanone;3,3,5-Trimethylcyclohexanone;Dihydroisophorone; |
| EINECS: | 212-855-9 |
| Density: | 0.888 g/cm3 |
| Melting Point: | -10 °C |
| Boiling Point: | 188.8 °C at 760 mmHg |
| Flash Point: | 64 °C |
| Solubility: | 13 g/L (20 °C) |
| Appearance: | clear colourless to very slightly yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-39-28 |
| PSA: | 17.07000 |
| LogP: | 2.40170 |
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Specification
The 3,3,5-Trimethylcyclohexanone, with the CAS registry number 873-94-9, is also known as EINECS 212-855-9 and Dihydroisophorone. It belongs to the product categories of C9; Carbonyl Compounds; Ketones. Its EINECS number is 212-855-9. This chemical's molecular formula is C9H16O and formula weight is 140.22. What's more, both its IUPAC name and systematic name are the same which is called 3,3,5-Trimethylcyclohexan-1-one. This chemical is clear colourless to very slightly yellow liquid.
Physical properties about this chemical are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.23; (6)ACD/BCF (pH 7.4): 32.23; (7)ACD/KOC (pH 5.5): 418.03; (8)ACD/KOC (pH 7.4): 418.03; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 41.83 cm3; (15)Molar Volume: 161.3 cm3; (16)Surface Tension: 24.8 dyne/cm; (17)Density: 0.869 g/cm3; (18)Flash Point: 58.5 °C; (19)Melting Point: -10 °C; (20)Enthalpy of Vaporization: 42.52 kJ/mol; (21)Boiling Point: 189 °C at 760 mmHg; (22)Vapour Pressure: 0.582 mmHg at 25 °C; (23)Water Solubility 13 g/L (20 °C).
Preparation: this chemical can be prepared by 3,5,5-trimethyl-cyclohex-2-enone. This reaction is a kind of reduction. It will need reagent NaBH4, CoCl2*6H2O and solvent H2O. The reaction time is 1 hour with reaction temperature of 30 ℃. The yield is about 98%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and it irritates to respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear eye/face protection. After contact with skin, you must wash immediately with plenty of ... (to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CC(=O)CC(C1)(C)C
(2)InChI: InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
(3)InChIKey: POSWICCRDBKBMH-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | 14200mg/m3 (14200mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0572861, |