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| CAS No.: | 89-83-8 |
|---|---|
| Name: | Thymol |
| Article Data: | 217 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H14O |
| Molecular Weight: | 150.221 |
| Synonyms: | Thymol(8CI);1-Methyl-3-hydroxy-4-isopropylbenzene;2-Hydroxy-1-isopropyl-4-methylbenzene;2-Isopropyl-5-methylphenol;3-Hydroxy-p-cymene;3-Methyl-6-isopropylphenol;5-Methyl-2-(1-methylethyl)phenol;5-Methyl-2-isopropyl-1-phenol;5-Methyl-2-isopropylphenol;6-Isopropyl-3-methylphenol;6-Isopropyl-m-cresol;Apiguard;NSC 11215;NSC47821;NSC 49142;Thyme camphor;Thymol Chrystals;m-Thymol;p-Cymen-3-ol;Thymol; |
| EINECS: | 201-944-8 |
| Density: | 0.974 g/cm3 |
| Melting Point: | 48-51 °C(lit.) |
| Boiling Point: | 233 °C at 760 mmHg |
| Flash Point: | 102.2 °C |
| Solubility: | 0.1 g/100 mL (20 °C) in water |
| Appearance: | white crystals or powder with a pungent odour |
| Hazard Symbols: |
 C，  N
|
| Risk Codes: | 22-34-51/53 |
| Safety: | 26-28-36/37/39-45-61-28A |
| Transport Information: | UN 3261 8/PG 3 |
| PSA: | 20.23000 |
| LogP: | 2.82400 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 90221-55-92-bromo-5-methylbenzaldehyde
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 95789-13-21,3,7-trimethylpurine-2,6-dione
- 956104-42-02-Bromo-5-nitro-3-(trifluoromethyl)pyridine
- 910247-97-11,2,3-Trimethylimidazolium dimethyl phosphate
| Conditions | Yield |
|---|---|
| Stage #1: 2-isopropyl-5-methylphenoxyacetic acid With triethylamine In N,N-dimethyl-formamide; toluene for 3h; Curtius rearrangement; Heating; Stage #2: With potassium hydroxide; glycerol In ethanol; N,N-dimethyl-formamide; toluene for 2h; Heating; Further stages.; | 99% |
- 18612-99-2
2-isopropenyl-5-methylphenol
- 89-83-8
thymol
| Conditions | Yield |
|---|---|
| With hydrogen; nickel In ethanol at 30℃; under 2280 - 3800 Torr; Catalytic hydrogenation; | 98% |
| With nickel at 140 - 160℃; Hydrogenation; | |
| With palladium 10% on activated carbon; ammonium formate In ethanol; n-heptane at 20℃; for 6h; Reflux; | 98 kg |
| Conditions | Yield |
|---|---|
| With aluminium trichloride In ethanethiol at 0℃; for 0.5h; | 95.5% |
| With aluminium trichloride In ethanethiol at 0℃; for 0.5h; | 95.5% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethylene glycol for 1h; Mechanism; Reflux; | A 90% B 8% |
| Conditions | Yield |
|---|---|
| With 1.5mol% Pd/C; hydrogen; sodium hydrogencarbonate In methanol at 20℃; for 1h; regioselective reaction; | 80% |
| With alkaline solution; iron at 170 - 200℃; | |
| With potassium hydroxide; sodium hydroxide; nickel-copper catalyst at 180℃; under 22800 Torr; Hydrogenation; | |
| With potassium hydroxide; sodium hydroxide; nickel-manganese catalyst at 180℃; under 22800 Torr; Hydrogenation; |
| Conditions | Yield |
|---|---|
| silica gel; toluene-4-sulfonic acid In water; toluene at 80℃; for 22h; | 79% |
| Conditions | Yield |
|---|---|
| With G-type solid acid catalyst at 180 - 200℃; under 1500.15 Torr; Temperature; | 76.3% |
| at 150 - 350℃; | |
| With boric acid; oxalic acid at 140℃; |
- 89-81-6, 4573-50-6, 6091-50-5, 6091-52-7
(+)-Piperitone
- 89-83-8
thymol
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; N,N-dimethyl-formamide | 75% |
| Conditions | Yield |
|---|---|
| With sulfuric acid; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 120 - 130℃; for 2h; Reagent/catalyst; | 56.8% |
| With aluminium trichloride; 1,2-dichloro-ethane at -10℃; | |
| With aluminium trichloride |
- 256637-50-0
2-isopropyl-5-methylphenyl trifluoromethanesulfonate
A
- 99-87-6
4-methylisopropylbenzene
B
- 89-83-8
thymol
| Conditions | Yield |
|---|---|
| With lithium; nickel dichloride In tetrahydrofuran at 20℃; Reduction; | A 44% B 52% |
- 1400-61-9Nystatin
- 90-80-2delta-Gluconolactone
- 105-41-91,3-Dimethylpentylamine
- 7601-54-9Trisodium phosphate
- 1405-86-3Glycyrrhizic acid
- 372-09-8Cyanoacetic acid
- 97-53-0Eugenol
- 93-60-7Methyl nicotinate
- 104987-11-3Tacrolimus
- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
- 10161-34-9Trenbolone acetate
- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
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Consensus Reports
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Specification
1. Introduction of Thymol Thymol (CAS No.89-83-8), it also can be called 2-Isopropyl-5-methyl phenol ; 5-Methyl-2-(1-methylethyl)phenol ; 1-Hydroxy-5-methyl-2-isopropylbenzene ; 1-Methyl-3-hydroxy-4-isopropylbenzene ; 2-Hydroxy-1-isopropyl-4-methylbenzene ; 3-Hydroxy-1-methyl-4-isopropylbenzene ; 3-Hydroxy-p-cymene ; 3-Methyl-6-isopropylphenol ; 3-p-cymenol . It is white crystals or powder with a pungent odour. It is the active antiseptic ingredient in the toothpaste Euthymol. 2. Properties of Thymol (1) H bond acceptors: 1 (2) H bond donors: 1 (3) Freely Rotating Bonds: 2 3. Structure descriptors of Thymol IUPAC Name: 5-methyl-2-propan-2-ylphenol InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N Canonical SMILES : CC1=CC(=C(C=C1)C(C)C)O 4. Uses of Thymol 1. It has been used to successfully control varroa mites and prevent fermentation and the growth of mould in bee colonies. 5.Safety information of Thymol Hazard Codes: 6. Toxicity data of Thymol
(4) Polar Surface Area: 20.23 Å2 (5) Index of Refraction: 1.523 (6) Molar Refractivity: 47.14 cm3
(7) Molar Volume: 154.2 cm3 (8) Surface Tension: 34.9 dyne/cm (9) Density: 0.974 g/cm3
(10) Flash Point: 101 °C (11) Melting Point: 48-52 ºC (12) Enthalpy of Vaporization: 48.88 kJ/mol
(13) Boiling Point: 233 °C at 760 mmHg (14) Vapour Pressure: 0.0376 mmHg at 25°C
2. It laso has a minor use in bookbinding: before rebinding, books with mold damage can be sealed in bags with thymol crystals to kill fungal spores.
3. Thymol has been used in alcohol solutions and in dusting powders for the treatment of tinea (ringworm) infections.
4. Thymol was used to treat hookworm infections in the US.
5. It is also used as a preservative in halothane, an anaesthetic, and as an antiseptic in mouthwash.
,
Risk Statements: 22-34-51/53
R22:Harmful if swallowed.
R34:Causes burns.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-28-36/37/39-45-61-28
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 3261 8/PG 3
WGK Germany: 2
RTECS: XP2275000
HazardClass: 8
PackingGroup: III
HS Code: 29071900
Hazardous Substances Data: 89-83-8(Hazardous Substances Data)
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source cat LDLo oral 250mg/kg (250mg/kg) "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959. dog LDLo intravenous 150mg/kg (150mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA Therapie. Vol. 3, Pg. 109, 1948. frog LDLo subcutaneous 150mg/kg (150mg/kg) "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959. guinea pig LD50 oral 880mg/kg (880mg/kg) BEHAVIORAL: TREMOR
GASTROINTESTINAL: GASTRITIS
BEHAVIORAL: COMAFood and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. guinea pig LDLo intraperitoneal 300mg/kg (300mg/kg) "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959. guinea pig LDLo subcutaneous 1100mg/kg (1100mg/kg) "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959. mouse LD50 intraperitoneal 110mg/kg (110mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: ATAXIAQuarterly Journal of Crude Drug Research. Vol. 19, Pg. 1, 1981. mouse LD50 intravenous 100mg/kg (100mg/kg) BEHAVIORAL: SLEEP Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980. mouse LD50 oral 640mg/kg (640mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATIONOsaka Shiritsu Daigaku Igaku Zasshi. Journal of the Osaka City Medical Center. Vol. 5, Pg. 111, 1956. mouse LD50 subcutaneous 243mg/kg (243mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
SKIN AND APPENDAGES (SKIN): HAIR: OTHEROsaka Shiritsu Daigaku Igaku Zasshi. Journal of the Osaka City Medical Center. Vol. 5, Pg. 111, 1956. rabbit LDLo intravenous 60mg/kg (60mg/kg) "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959. rabbit LDLo oral 750mg/kg (750mg/kg) Journal of Pharmacology and Experimental Therapeutics. Vol. 17, Pg. 261, 1921. rat LD50 oral 980mg/kg (980mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: ATAXIA
BEHAVIORAL: COMAFood and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. rat LDLo subcutaneous 1600mg/kg (1600mg/kg) "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959.