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| CAS No.: | 562-74-3 |
|---|---|
| Name: | Terpinen-4-ol |
| Molecular Structure: | |
|
|
|
| Formula: | C10H18O |
| Molecular Weight: | 154.252 |
| Synonyms: | p-Menth-1-en-4-ol(8CI);1-(1-Methylethyl)-4-methyl-3-cyclohexen-1-ol;1-Isopropyl-4-methylcyclohex-3-en-1-ol;1-Terpinen-4-ol;4-Carvomenthenol;4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol;4-Methyl-1-(1-methylethyl)-3-cyclohexene-1-ol;4-Methyl-1-isopropyl-3-cyclohexen-1-ol;4-Terpinenol;4-Terpineol;Melaleucol;NSC 147749;Terpin-4-ol;Terpinene-4-ol;Terpineol-4;dl-4-Terpineol; |
| EINECS: | 209-235-5 |
| Density: | 0.933 g/cm3 |
| Melting Point: | 137-188 °C |
| Boiling Point: | 208.999 °C at 760 mmHg |
| Flash Point: | 79.444 °C |
| Solubility: | Slightly soluble in water, soluble in alcohol and oil |
| Appearance: | colourless or pale yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 20.23000 |
| LogP: | 2.50370 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
| Conditions | Yield |
|---|---|
| With hydrogen In water; ethyl acetate at 50℃; under 75.0075 Torr; for 5h; Solvent; Concentration; Temperature; Large scale; | 97.8% |
- 125816-48-0
(1-Isopropyl-4-methyl-cyclohex-3-enyloxymethoxy)-dimethyl-(1,1,2-trimethyl-propyl)-silane
- 562-74-3
TERPINEN-4-OL
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran for 2.5h; Product distribution; Ambient temperature; cleavage with Et4NF in MeCN; cleavage of acetals with tetraalkylammonium fluoride salts; protection and deprotection of alcohols with chloromethoxysilanes; | 78% |
- 4584-23-0
2,2,6-trimethyl-1-oxa-spira[2.5]oct-ene
A
- 562-74-3
TERPINEN-4-OL
B
- 3419-02-1
4-methyl-1-isopropenylcyclohex-3-en-1-ol
| Conditions | Yield |
|---|---|
| With hydrogen In ethyl acetate at 25 - 125℃; under 3750.38 Torr; for 24h; Temperature; Reagent/catalyst; Solvent; Time; Autoclave; Inert atmosphere; Overall yield = 82.7 %; | A 8.3% B 74.4% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; aluminium trichloride In diethyl ether for 8h; Ambient temperature; | A 67% B 22% |
| With lithium In ethylenediamine for 0.5h; | A 36% B 60% |
- 105273-31-2
Acetic acid (Z)-3,7-dimethyl-6-oxo-oct-2-enyl ester
- 562-74-3
TERPINEN-4-OL
| Conditions | Yield |
|---|---|
| With samarium diiodide; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran for 3h; Heating; | 62% |
| Conditions | Yield |
|---|---|
| With Penicillium paxilli In dimethyl sulfoxide at 28 - 30℃; for 120h; Reagent/catalyst; Microbiological reaction; | A 56% B 3% C 13% |
| With Fusarium concentricum In dimethyl sulfoxide at 28 - 30℃; for 120h; Reagent/catalyst; Microbiological reaction; | A 30% B 21% C 17% |
| Conditions | Yield |
|---|---|
| With n-butyllithium; potassium tert-butylate In hexane at 60℃; for 40h; | 50% |
- 4584-23-0
2,2,6-trimethyl-1-oxa-spira[2.5]oct-ene
A
- 586-62-9
Terpinolene
B
- 1197-01-9
p-cymene-8-ol
C
- 562-74-3
TERPINEN-4-OL
D
- 98-55-5
terpineol
| Conditions | Yield |
|---|---|
| With sodium In tetrahydrofuran at 65℃; for 12h; | A 4% B 16% C 48% D 26% |
- 2009-00-9, 3387-41-5, 10408-16-9, 15826-80-9
(±)-sabinene
- 562-74-3
TERPINEN-4-OL
| Conditions | Yield |
|---|---|
| With formic acid Verseifen des Formiats; dextrorotatory terpinenol-(4); |
- 2009-00-9, 3387-41-5, 10408-16-9, 15826-80-9
(±)-sabinene
A
- 562-74-3
TERPINEN-4-OL
B
- 91008-90-1
terpin-4-ol
| Conditions | Yield |
|---|---|
| With sulfuric acid dextrorotatory terpinenol-(4); |
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Specification
The Terpinen-4-ol, with the CAS registry number 562-74-3, is also known as 4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol. It belongs to the product categories of Biochemistry; Terpenes; Terpenes (Others); Monocyclic Monoterpenes; Intermediates & Fine Chemicals; Pharmaceuticals; Alphabetical Listings; C-D Flavors and Fragrances; Certified Natural Products; Flavors and Fragrances. Its EINECS number is 209-235-5. This chemical's molecular formula is C10H18O and molecular weight is 154.25. What's more, its systematic name is 1-Isopropyl-4-methyl-3-cyclohexen-1-ol. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Natural Product; (3)Skin / Eye Irritant. This chemical is mainly the primary active ingredient of tea tree oil. It is also the compound of highest concentration in the essential oil of nutmeg. It shows antioxidant effects and is an antiseptic.
Physical properties of Terpinen-4-ol are: (1)ACD/LogP: 2.538; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 50.01; (6)ACD/BCF (pH 7.4): 50.01; (7)ACD/KOC (pH 5.5): 572.50; (8)ACD/KOC (pH 7.4): 572.50; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 47.339 cm3; (15)Molar Volume: 165.26 cm3; (16)Polarizability: 18.766×10-24cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 0.933 g/cm3; (19)Flash Point: 79.444 °C; (20)Enthalpy of Vaporization: 51.794 kJ/mol; (21)Boiling Point: 208.999 °C at 760 mmHg; (22)Vapour Pressure: 0.048 mmHg at 25°C.
Preparation: this chemical can be prepared by acetic acid 3,7-dimethyl-6-oxo-oct-2-enyl ester by heating. This reaction will need reagent SmI2 and solvent tetrahydrofuran with the reaction time of 3 hours. This reaction will also need catalyst Pd(PPh3)4. The yield is about 62%.
Uses of Terpinen-4-ol: it can be used to produce triethyl-(1-isopropyl-4-methyl-cyclohex-3-enyloxy)-silane at the temperature of 25 °C. It will need reagent PyH(+)·OTf(-) and solvent tetrahydrofuran with the reaction time of 10 min. The yield is about 99%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: CC1=CCC(CC1)(C(C)C)O
(2)Std. InChI: InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
(3)Std. InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intramuscular | 780mg/kg (780mg/kg) | KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED | Cesko-Slovenska Farmacie. Vol. 8, Pg. 433, 1959. |
| mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED | Cesko-Slovenska Farmacie. Vol. 8, Pg. 433, 1959. |
| mouse | LD50 | oral | 1016mg/kg (1016mg/kg) | Zhonghua Jiehe He Huxixi Jibing Zazhi. Chinese Journal of Tuberculosis and Respiratory Diseases. Vol. 4(4), Pg. 203, 1981. | |
| mouse | LD50 | subcutaneous | 750mg/kg (750mg/kg) | KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED | Cesko-Slovenska Farmacie. Vol. 8, Pg. 433, 1959. |
| rabbit | LD50 | skin | > 2500mg/kg (2500mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 833, 1982. | |
| rat | LD50 | intramuscular | 1500mg/kg (1500mg/kg) | KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED | Cesko-Slovenska Farmacie. Vol. 8, Pg. 433, 1959. |
| rat | LD50 | oral | 1300mg/kg (1300mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 833, 1982. |