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Trimethylhydroquinone

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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 Molecular Structure of 700-13-0 (Trimethylhydroquinone) Hazard Symbols HarmfulXn; DangerousN
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

Trimethylhydroquinone Synthetic route

935-92-2

2,3,5-Trimethyl-1,4-benzoquinone

700-13-0

Trimethylhydroquinone

Conditions
ConditionsYield
With sodium dithionite In diethyl ether; water100%
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%
79-21-0

peracetic acid

2416-94-6

2,3,6-trimethylphenol

A

935-92-2

2,3,5-Trimethyl-1,4-benzoquinone

C

700-13-0

Trimethylhydroquinone

D

2819-86-5

pentamethylphenol

E

21573-36-4

1-methoxy-2,3,6-trimethylbenzene

F

62687-45-0

2,3,6-trimethylphenyl acetate

Conditions
ConditionsYield
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%
7210-68-6

2-Bromo-3,5,6-trimethyl-1,4-benzoquinone

700-13-0

Trimethylhydroquinone

Conditions
ConditionsYield
With hydrogen; sodium carbonate at 80℃;94.7%
20547-99-3

2,6,6-trimethyl-1,4-cyclohexanedione

108-24-7

acetic anhydride

A

700-13-0

Trimethylhydroquinone

B

3938-10-1

trimethylpyrocatechol

Conditions
ConditionsYield
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
95-63-6

1,2,4-Trimethylbenzene

700-13-0

Trimethylhydroquinone

Conditions
ConditionsYield
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

2,3,5-trimethyl-4-hydroxybenzaldehyde

700-13-0

Trimethylhydroquinone

Conditions
ConditionsYield
With sulfuric acid; dihydrogen peroxide In methanol; water at 17 - 35℃; Product distribution / selectivity; Dakin Reaction;85%
79-21-0

peracetic acid

697-82-5

2,3,5-trimethylphenol

A

935-92-2

2,3,5-Trimethyl-1,4-benzoquinone

B

700-13-0

Trimethylhydroquinone

C

13038-87-4

2,3,5-trimethyl-1,6-benzoquinone

D

20469-61-8

2,3,5-trimethylanisole

E

34649-27-9

1-acetoxy-2,3,5-trimethylbenzene

5-acetoxy-2,4-dihydroxy-2,4,5-trimethyl-3,6-lacto-1-hexanoic acid

Conditions
ConditionsYield
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%

2,3,6-trimethyl-cyclohex-3-ene-1,2-diol

A

935-92-2

2,3,5-Trimethyl-1,4-benzoquinone

B

700-13-0

Trimethylhydroquinone

Conditions
ConditionsYield
With silica gel; pyridinium chlorochromate In dichloromethane at 20℃; for 1h;A n/a
B 64%

carbonic acid ethyl ester 4-hydroxy-2,3,5-trimethyl-phenyl ester

700-13-0

Trimethylhydroquinone

Conditions
ConditionsYield
With sulfuric acid In methanol at 50℃;62%
95-63-6

1,2,4-Trimethylbenzene

A

16308-92-2

2,4-dimethylbenzyl alcohol

B

700-13-0

Trimethylhydroquinone

C

496-78-6

2,4,5-trimethylphenol

D

53957-33-8

2,5-dimethylbenzyl alcohol

Conditions
ConditionsYield
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%

Trimethylhydroquinone Consensus Reports

Reported in EPA TSCA Inventory.

Trimethylhydroquinone Specification

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.

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