494-99-5 (3,4-二甲氧基甲苯,3,4-Dimethoxytoluene)

快速询单

结构式：

3,4-二甲氧基甲苯MOL文件

CAS号：

494-99-5

中文名称：

3,4-二甲氧基甲苯

英文名称：

3,4-Dimethoxytoluene

安全信息：

分子式：

C₉H₁₂O₂

分子量：

152.190382957458

植物源：

野生秘鲁香脂豆

API：

Papaverine

3,4-二甲氧基甲苯(494-99-5)名称与标识符

名称

中文别名：

3,4-二甲氧基甲苯;3,4-Dimethoxytoluene 3,4-二甲氧基甲苯;3,4-二甲氧基***;1,2-二甲氧基-4-甲基苯;4-甲基藜芦醚;

英文别名：

1,2-Dimethoxy-4-methylbenzene;3,4-Dimethoxytoluene;3,4-Dimethoxytoluene;4-Methylveratrole;Benzene,1,2-dimethoxy-4-methyl;Homoveratrole;Benzene, 1,2-dimethoxy-4-methyl-;4-Methylveratrol;4-Methyl-1,2-dimethoxybenzene;1,2-Dimethoxy-4-methyl-benzene;349X0G2SSF;GYPMBQZAVBFUIZ-UHFFFAOYSA-N;homoveratrol;4 -methylveratrole;3.4-dimethoxytoluene;Toluene,4-dimethoxy-;Veratrole, 4-methyl-;PubChem23595;3,4-dimethoxy-toluene;Toluene, 3,4-dimethoxy-;KS;

标识符

MDL：

MFCD00016651

InChIKey：

GYPMBQZAVBFUIZ-UHFFFAOYSA-N

Inchi：

1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3

SMILES：

COC1C(OC)=CC(C)=CC=1

BRN：

2045328

3,4-二甲氧基甲苯(494-99-5)物化性质

实验特性

LogP : 2.01220
PSA : 18.46000
折射率 : n20/D 1.528(lit.)
水溶性 : 不溶
沸点 : 133-135 °C/50 mmHg(lit.)
熔点 : 22-23 °C (lit.)
闪点 : 华氏：183.2 °F
摄氏：84 °C
颜色与性状 : 未确定
溶解性 : 难溶于水
密度 : 1.051 g/mL at 25 °C(lit.)

计算特性

精确分子量 : 152.08400
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 2
同位素质量 : 152.08373
重原子数量 : 11
复杂度 : 114
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.9
互变异构体数量 : 无
表面电荷 : 0
拓扑分子极性表面积 : 18.5

3,4-二甲氧基甲苯(494-99-5)安全信息

符号： GHS07
WGK Germany： 3
安全术语： S26;S37/39
安全说明： S26-S36-S37/39
风险术语： R36/37/38
危险品标志： Xi
危险品运输编号： NONH for all modes of transport
危害声明：H315-H319
警示性声明：P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
提示语：警告
储存条件： Store at room temperature
危险类别码： 36/37/38
信号词： Warning
TSCA： Yes
HazardClass： IRRITANT

3,4-二甲氧基甲苯(494-99-5)国际标准相关数据

EINECS：

7378

3,4-二甲氧基甲苯(494-99-5)海关数据

海关编码：

29093090

3,4-二甲氧基甲苯(494-99-5)生产方法和用途

用途：

用作有机合成中间体

3,4-二甲氧基甲苯(494-99-5)推荐厂家更多厂家(58)

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3,4-二甲氧基甲苯(494-99-5)合成路线

合成路线：1 步

反应条件：

1.1 Reagents: Sodium hydroxide Solvents: Ethanol ; 6 h, 330 °C

参考文献：

Molybdenum carbide, supercritical ethanol and base: Keys for unlocking renewable BTEX from lignin

Lui, Matthew Y.; et al, Applied Catalysis, 2023, 325,

合成路线：2 步

反应条件：

1.1 Reagents: Lithium borohydride Solvents: Tetrahydrofuran ; 0 °C; 0 °C → rt; overnight, rt
1.2 Reagents: Water ; rt
2.1 Reagents: Sodium hydroxide Solvents: Ethanol ; 6 h, 330 °C

参考文献：

Molybdenum carbide, supercritical ethanol and base: Keys for unlocking renewable BTEX from lignin

Lui, Matthew Y.; et al, Applied Catalysis, 2023, 325,

合成路线：3 步

反应条件：

1.1 Reagents: Lithium diisopropylamide Solvents: Tetrahydrofuran ; 1 h, -78 °C; 10 min
1.2 Solvents: Tetrahydrofuran ; 30 min; 2 h
1.3 Reagents: Carbon dioxide
2.1 Reagents: Lithium borohydride Solvents: Tetrahydrofuran ; 0 °C; 0 °C → rt; overnight, rt
2.2 Reagents: Water ; rt
3.1 Reagents: Sodium hydroxide Solvents: Ethanol ; 6 h, 330 °C

参考文献：

Molybdenum carbide, supercritical ethanol and base: Keys for unlocking renewable BTEX from lignin

Lui, Matthew Y.; et al, Applied Catalysis, 2023, 325,

合成路线：4 步

反应条件：

1.1 Reagents: Potassium carbonate Solvents: Acetone ; overnight, rt → reflux
2.1 Reagents: Lithium diisopropylamide Solvents: Tetrahydrofuran ; 1 h, -78 °C; 10 min
2.2 Solvents: Tetrahydrofuran ; 30 min; 2 h
2.3 Reagents: Carbon dioxide
3.1 Reagents: Lithium borohydride Solvents: Tetrahydrofuran ; 0 °C; 0 °C → rt; overnight, rt
3.2 Reagents: Water ; rt
4.1 Reagents: Sodium hydroxide Solvents: Ethanol ; 6 h, 330 °C

参考文献：

Molybdenum carbide, supercritical ethanol and base: Keys for unlocking renewable BTEX from lignin

Lui, Matthew Y.; et al, Applied Catalysis, 2023, 325,

合成路线：1 步

反应条件：

1.1 Reagents: Sodium hydroxide Catalysts: Molybdenum , Copper Solvents: Methanol , Water ; 7 h, 220 °C
1.2 Reagents: Water

参考文献：

Cu-Mo doped zeolite ZSM-5 catalyzed conversion of lignin to alkyl phenols with high selectivity

Singh, Sunit Kumar; et al, Catalysis Science & Technology, 2015, 5(4), 2117-2124

3,4-二甲氧基甲苯(494-99-5)上下游

1-(4-羟基-5-甲氧基-2-甲基苯基)乙-1-酮 3,4-二甲氧基溴苄 2-甲基-4,5-二甲氧基苯乙酮劳丹素(半日花素)

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3,4-二甲氧基甲苯(494-99-5)参考资料

Reaxys RN：

2045328

Beilstein：

6(4)5873

PubChem CID：

68126

3,4-二甲氧基甲苯(494-99-5) MSDS

基础信息

Name:	3 4-Dimethoxytoluene 98% Material Safety Data Sheet
Synonym:	4-Methylveratrole
CAS:	494-99-5

Section 1 - Chemical Product ? MSDS Name:3 4-Dimethoxytoluene 98% Material Safety Data Sheet
Synonym:4-Methylveratrole

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
494-99-5	3,4-Dimethoxytoluene	98	207-796-0

Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
? Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
? General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Runoff from fire control or dilution water may cause pollution. Combustible liquid and vapor.
Vapors are heavier than air and may travel to a source of ignition and flash back. Vapors can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep away from heat and flame. Avoid breathing vapor or mist.
Storage:
Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 494-99-5: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Solid or liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 133 - 135 deg C @ 50 mmHg
Freezing/Melting Point: 22 - 23 deg C
Autoignition Temperature: Not available.
Flash Point: 85 deg C ( 185.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density: 1.0509
Molecular Formula: C9H12O2
Molecular Weight: 152.19

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not currently available.
Conditions to Avoid:
Ignition sources, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 494-99-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dimethoxytoluene - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

Section 13 - DISPOSAL CONSIDERATIONS
? Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
?
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 494-99-5: No information available.
Canada
CAS# 494-99-5 is listed on Canada's DSL List.
CAS# 494-99-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 494-99-5 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A