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| CAS No.: | 499-44-5 |
|---|---|
| Name: | Hinokitiol |
| Article Data: | 24 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | 2,4,6-Cycloheptatrien-1-one,2-hydroxy-4-isopropyl- (6CI,8CI);2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one;4-Isopropyltropolone;6-Isopropyltropolone;HT-SF;Hinokitiol;Hyka 1;IPT;Kisei Pro-Sol N;NSC 18804;S-HT;b-Isopropyltropolon;b-Thujaplicin;b-Thujaplicine; |
| EINECS: | 207-880-7 |
| Density: | 1.127 g/cm3 |
| Melting Point: | 50-52 °C |
| Boiling Point: | 303.4 °C at 760 mmHg |
| Flash Point: | 128.1 °C |
| Solubility: | insoluble in water |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 37.30000 |
| LogP: | 1.87580 |
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- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 55076-49-8
2-amino-6-isopropyl-cycloheptatrienone
- 499-44-5
hinokitiol
| Conditions | Yield |
|---|---|
| With potassium hydroxide | 100% |
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In ethanol at 22℃; under 760 Torr; for 6.5h; | 98% |
| With hydrogen; palladium on activated charcoal In ethanol | 98% |
- 52732-22-6
isopropanol boric acid
- 698-48-6
2-hydroxy-4-chloro-2,4,6-cycloheptatrien-1-one
- 499-44-5
hinokitiol
| Conditions | Yield |
|---|---|
| With potassium phosphate In tetrahydrofuran at 100℃; for 2h; | 97.5% |
- 310905-95-4
(5S)-6-isopropyl-3-cycloheptene-1,2-dione
- 499-44-5
hinokitiol
| Conditions | Yield |
|---|---|
| Stage #1: (5S)-6-isopropyl-3-cycloheptene-1,2-dione With pyrrolidone hydrotribromide In tetrahydrofuran at 20℃; for 1h; Bromination; Stage #2: With lithium carbonate; lithium bromide In N,N-dimethyl-formamide for 2h; Aromatisation; Heating; | 71% |
- 698-47-5
4-bromo-2-hydroxycycklohepta-2,4,6-trien-1-one
- 3043-46-7
isopropenyltrimethylstannane
- 499-44-5
hinokitiol
| Conditions | Yield |
|---|---|
| Stage #1: 4-bromo-2-hydroxycycklohepta-2,4,6-trien-1-one; isopropenyltrimethylstannane With bis-triphenylphosphine-palladium(II) chloride In 1,4-dioxane for 1h; Reflux; Stage #2: With 5%-palladium/activated carbon; hydrogen In ethanol at 20℃; under 760.051 Torr; for 24h; | 53% |
- 13656-84-3
4-isopropyl-cycloheptanone
- 499-44-5
hinokitiol
| Conditions | Yield |
|---|---|
| With selenium(IV) oxide; ethanol Erwaermen des Reaktionsprodukts mit N-Brom-succinimid in CHCl3; |
| Conditions | Yield |
|---|---|
| With selenium(IV) oxide; ethanol Behandeln des Reaktionsprodukts mit Brom in Essigsaeure und Erhitzen des hierbei erhaltenen Reaktionsprodukts mit Wasserdampf; |
- 108168-72-5
3-isopropylcycloheptanone
- 499-44-5
hinokitiol
| Conditions | Yield |
|---|---|
| With selenium(IV) oxide; ethanol Erwaermen des Reaktionsprodukts mit N-Brom-succinimid in CHCl3; | |
| Multi-step reaction with 2 steps 1: selenium dioxide / ethanol; H2O / 2 h / 90 °C 2: 1.) phenyltrimethylammonium tribromide 2.) LiCl, Li2CO3 / 1.) THF, RT, 1.75 h, 2.) DMF, 120 deg C, 45 min View Scheme |
- 499-44-5
hinokitiol
| Conditions | Yield |
|---|---|
| With potassium acetate |
- 499-44-5
hinokitiol
| Conditions | Yield |
|---|---|
| With potassium acetate |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of 4-Isopropyltropolone is 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one. With the CAS registry number 499-44-5, it is also named as 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one. The product's categories are Tropolones; Tropolones & Azulenes. It is a tropolone derivative and one of the thujaplicins. Additionally, this chemical should be sealed in the container and stored in the ventilate and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 15.72; (6)ACD/BCF (pH 7.4): 5.3; (7)ACD/KOC (pH 5.5): 248.21; (8)ACD/KOC (pH 7.4): 83.69; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 46.67 cm3; (14)Molar Volume: 145.6 cm3; (15)Polarizability: 18.5×10-24 cm3; (16)Surface Tension: 44.6 dyne/cm; (17)Enthalpy of Vaporization: 63.05 kJ/mol; (18)Vapour Pressure: 8.98E-05 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 34; (21)Exact Mass: 164.08373; (22)MonoIsotopic Mass: 164.08373; (23)Topological Polar Surface Area: 37.3; (24)Heavy Atom Count: 12; (25)Complexity: 280.
Preparation of 4-Isopropyltropolone: It is a natural monoterpenoid found in the wood of trees in the family Cupressaceae. So it can be obtained by the wood of Chamaecyparis obtuse Sieb.et Zucc.
Uses of 4-Isopropyltropolone: It has inhibitory effects on Chlamydia trachomatis and may be clinically useful as a topical drug. And it also can react with 4-methoxy-benzaldehyde diethylacetal to get a,a-bis(2-hydroxy-6-isopropyltropon-3-yl)-4-methoxytoluene. This reaction may react at temperature of 180 °C. The reaction time is 2 hours. The yield is 34%.
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When you are using this chemical, please be cautious about it as the following:
The 4-Isopropyltropolone is harmful if swallowed. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1/C=C(\C=C/C=C1/O)C(C)C
2. InChI:InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LDLo | subcutaneous | 500mg/kg (500mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 48, Pg. 722, 1959. | |
| mouse | LD50 | intraperitoneal | 85mg/kg (85mg/kg) | Journal of Medicinal Chemistry. Vol. 6, Pg. 755, 1963. | |
| mouse | LD50 | intravenous | 128mg/kg (128mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANALGESIA | Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 550, 1971. |
| mouse | LD50 | subcutaneous | 541mg/kg (541mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANALGESIA | Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 550, 1971. |
| rabbit | LD50 | skin | > 2gm/kg (2000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) | National Technical Information Service. Vol. OTS0570591, |
| rat | LDLo | oral | 500mg/kg (500mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) GASTROINTESTINAL: OTHER CHANGES | National Technical Information Service. Vol. OTS0570591, |