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Name |
Trimethylhydroquinone |
EINECS | 211-838-3 |
CAS No. | 700-13-0 | Density | 1.126 g/cm3 |
PSA | 40.46000 | LogP | 2.02300 |
Solubility | 2 g/L (20 ºC) | Melting Point |
169-174 °C |
Formula | C9H12O2 | Boiling Point | 298.3 °C at 760 mmHg |
Molecular Weight | 152.193 | Flash Point | 146.3 °C |
Transport Information | UN 3077 9/PG 3 | Appearance | off-white, tan or orange powder |
Safety | 24-26-37/39-60-61 | Risk Codes | 20-37/38-41-43-50/53 |
Molecular Structure | Hazard Symbols | Xn; N | |
Synonyms |
Hydroquinone,trimethyl- (6CI,7CI,8CI);1,4-Dihydroxy-2,3,5-trimethylbenzene;2,3,5-Trimethyl-1,4-benzenediol;2,3,5-Trimethyl-1,4-hydroquinone;2,3,5-Trimethyl-p-hydroquinone;2,3,5-Trimethylhydroquinone;NSC 401617;Pseudocumohydroquinone;Trimethyl-p-hydroquinone;Trimethylhydroquinone;y-Cumohydroquinone; |
Article Data | 95 |
Conditions | Yield |
---|---|
With sodium dithionite In diethyl ether; water | 100% |
With sodium dithionite In diethyl ether; water at 20℃; | 100% |
With hydrogen In isopropyl alcohol at 110℃; under 7500.75 Torr; Reagent/catalyst; Autoclave; | 98% |
peracetic acid
2,3,6-trimethylphenol
A
2,3,5-Trimethyl-1,4-benzoquinone
B
Duroquinone
C
Trimethylhydroquinone
D
pentamethylphenol
E
1-methoxy-2,3,6-trimethylbenzene
F
2,3,6-trimethylphenyl acetate
Conditions | Yield |
---|---|
sulfuric acid at 50℃; for 0.5h; Mechanism; Thermodynamic data; effect of catalysts; | A 99.7% B 0.04% C 0.01% D 0.01% E 0.03% F 0.04% |
Conditions | Yield |
---|---|
With hydrogen; sodium carbonate at 80℃; | 94.7% |
2,6,6-trimethyl-1,4-cyclohexanedione
acetic anhydride
A
Trimethylhydroquinone
B
trimethylpyrocatechol
Conditions | Yield |
---|---|
Stage #1: 2,6,6-trimethyl-1,4-cyclohexanedione; acetic anhydride With sulfuric acid; acetic acid at 50℃; for 2h; Stage #2: With water for 3h; Heating / reflux; | A 88.5% B n/a |
Conditions | Yield |
---|---|
Stage #1: 1,2,4-Trimethylbenzene With formic acid; dihydrogen peroxide; calcium chloride at 50 - 90℃; for 5h; Stage #2: With sodium dithionite In water at 45℃; for 2h; Temperature; Reagent/catalyst; | 85.6% |
With peracetic acid; sodium disulfite 1) acetic acid, 70 deg C, 1 h; 2) water, 20 deg C, 0.5 h.; Yield given. Multistep reaction; | |
Multi-step reaction with 3 steps 1: sodium bromide; sulfuric acid; iron(II) sulfate; iodine; dihydrogen peroxide / dichloromethane; water / 0 °C 2: potassium dichromate; sulfuric acid; copper(II) sulfate / water; acetonitrile / 45 °C 3: sodium carbonate; hydrogen / 80 °C View Scheme |
Trimethylhydroquinone
Conditions | Yield |
---|---|
With sulfuric acid; dihydrogen peroxide In methanol; water at 17 - 35℃; Product distribution / selectivity; Dakin Reaction; | 85% |
peracetic acid
2,3,5-trimethylphenol
A
2,3,5-Trimethyl-1,4-benzoquinone
B
Trimethylhydroquinone
C
2,3,5-trimethyl-1,6-benzoquinone
D
2,3,5-trimethylanisole
E
1-acetoxy-2,3,5-trimethylbenzene
Conditions | Yield |
---|---|
sulfuric acid at 50℃; for 0.5h; Mechanism; Thermodynamic data; effect of catalysts; | A 67.15% B 0.15% C n/a D 0.03% E 0.04% F 32.03% |
Conditions | Yield |
---|---|
With silica gel; pyridinium chlorochromate In dichloromethane at 20℃; for 1h; | A n/a B 64% |
Trimethylhydroquinone
Conditions | Yield |
---|---|
With sulfuric acid In methanol at 50℃; | 62% |
1,2,4-Trimethylbenzene
A
2,4-dimethylbenzyl alcohol
B
Trimethylhydroquinone
C
2,4,5-trimethylphenol
D
2,5-dimethylbenzyl alcohol
Conditions | Yield |
---|---|
With glucose dehydrogenase; D-glucose; P450 BM3 R47S, Y51W mutant; NADPH; catalase; ascorbic acid In aq. phosphate buffer; dimethyl sulfoxide pH=7.5; Catalytic behavior; Enzymatic reaction; | A 31% B 12% C 34% D 12% |
Reported in EPA TSCA Inventory.
Trimethylhydroquinone, its cas register number is 700-13-0. It also can be called 1,4-benzenediol, 2,3,5-trimethyl-; 2,3,5-Trimethyl-1,4-benzenediol; 2,3,5-Trimethylbenzene-1,4-diol; and 2,3,5-Trimethylbenzol-1,4-diol. Its classification code is Reproductive Effect.
Trimethylhydroquinone could be stable under normal temperatures and pressures. It should avoid the condition like incompatible materials. It is not compatible with strong oxidizing agents. And also prevent it to broken down into hazardous decomposition products: carbon monoxide, carbon dioxide. However, its hazardous polymerization has not been reported.
Physical properties about Trimethylhydroquinone are: (1)ACD/LogP: 1.675; (2)ACD/LogD (pH 5.5): 1.68; (3)ACD/LogD (pH 7.4): 1.67; (4)ACD/BCF (pH 5.5): 11.03; (5)ACD/BCF (pH 7.4): 11.03; (6)ACD/KOC (pH 5.5): 194.06; (7)ACD/KOC (pH 7.4): 194.02; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.573; (12)Molar Refractivity: 44.491 cm3; (13)Molar Volume: 135.119 cm3; (14)Polarizability: 17.638 10-24cm3; (15)Surface Tension: 45.140998840332 dyne/cm ; (16)Density: 1.126 g/cm3; (17)Flash Point: 146.269 °C; (18)Enthalpy of Vaporization: 55.969 kJ/mol; (19)Boiling Point: 298.253 °C at 760 mmHg; (20)Vapour Pressure: 0.00100000004749745 mmHg at 25°C
When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable gloves and eye/face protection;
3. This material and/or its container must be disposed of as hazardous waste;
4. Avoid release to the environment. Refer to special instructions safety data sheet;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3;
(2)InChIKey=AUFZRCJENRSRLY-UHFFFAOYSA-N;
(3)Smilesc1(c(c(cc(c1O)C)O)C)C
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 65mg/kg (65mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 125, 1993. |
rabbit | LD50 | skin | > 200mg/kg (200mg/kg) | BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 125, 1993. | |
rat | LC50 | inhalation | 1500mg/m3/4H (1500mg/m3) | CARDIAC: OTHER CHANGES SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA | BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 125, 1993. |
rat | LD50 | oral | 3200mg/kg (3200mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 125, 1993. |