589-18-4 (对甲基苯甲醇,4-Methylbenzyl alcohol)

CAS号:
589-18-4
中文名称:
对甲基苯甲醇
英文名称:
4-Methylbenzyl alcohol
安全信息:
分子式:
C8H10O
分子量:
122.164402484894

对甲基苯甲醇(589-18-4)名称与标识符

名称

中文别名:
对甲基苯甲醇;对甲基苄醇;4-甲基苯甲醇;4-甲基苄醇;α-羟基对甲二苯;
英文别名:
p-Tolylmethanol;4-Metylbenzyl Alcohol;4-(hydroxymethyl)toluene;4-methyl benzenemethanol;p-toluyl alcohol;p-tolylcarbinol;4-Methylbenzyl alcohol;METHYLBENZYL ALCOHOL(AS);p-Methylbenzylalcohol;(4-methylphenyl)methyl alcohol;4-Me-benzyl alcohol;4-methyl-benzyl alcohol;4-TOLYL CARBINOL;METHYLBENZYL ALCOHOL;PMAL;p-methylbenzyl;p-methyl-benzyl alcohol;p-Tolyl-methanol;p-Tolymethanol;RARECHEM AL BD 0113;α-Hydroxy-p-xylene;P-METHYLBENZYL ALCOHOL;(4-Methylphenyl)methanol;4-Tolylcarbinol;Benzenemethanol, 4-methyl-;Benzyl alcohol, p-methyl-;4-methylbenzenemethanol;alpha-Hydroxy-p-xylene;p-Methyl benzyl alcohol;p-Methylbenzylalkohol;p-Methylbenzylalkohol [German];4-Methyl-benzenemethanol;4-methyl benzyl alcohol;

标识符

MDL:
MFCD00004664
InChIKey:
KMTDMTZBNYGUNX-UHFFFAOYSA-N
Inchi:
1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
SMILES:
CC1C=CC(CO)=CC=1
BRN:
1856550

对甲基苯甲醇(589-18-4)物化性质

实验特性

  • LogP : 1.48730
  • PSA : 20.23000
  • 折射率 : 1.5265 (estimate)
  • 水溶性 : Soluble in methanol, ether and ethanol. Slightly soluble in water.
  • 沸点 : 217 °C(lit.)
  • 熔点 : 59-61 °C (lit.)
  • 闪点 : 116-118°C/20mm
  • FEMA : 4624 | 4-METHYLBENZYL ALCOHOL
  • 颜色与性状 : 无色针状结晶体。
  • 溶解性 : 溶于醇;醚;氯仿,微溶于水。
  • 密度 : 0.978

计算特性

  • 精确分子量 : 122.07300
  • 氢键供体数量 : 1
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 1
  • 同位素质量 : 122.073
  • 重原子数量 : 9
  • 复杂度 : 72.6
  • 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) : 1.6
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 20.2

对甲基苯甲醇(589-18-4)国际标准相关数据

EINECS:
5112

对甲基苯甲醇(589-18-4)海关数据

海关编码:
2902909090
海关数据:

中国海关编码:

2902909090

概述:

2902909090. 其他芳香烃. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:2.0%. 普通关税:30.0%

申报要素:

品名, 成分含量

Summary:

2902909090 other aromatic hydrocarbons。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:2.0%。General tariff:30.0%

对甲基苯甲醇(589-18-4)生产方法和用途

方法:
由甲苯经氯甲基化得到对氯甲基甲苯,用碱皂化生成对甲基苄醇。
用途:
用于合成染料、医药等
用作有机合成中间体,可制取增塑剂,有机锡系氯乙烯稳定剂、非汞系农药,以及香料、表面活性剂等。该品对环氧、醇酸、丙烯、三聚氰胺等许多合成树脂和各种纤维素、松香、植物油等具有优良的溶解性能,可用作涂料的高沸点溶剂、涂料剥离剂组分、圆珠笔油溶剂,也用于羊毛等的染色助剂、橡胶再生剂、照相化学品等方面。
生产方法:
用途

对甲基苯甲醇(589-18-4)合成路线

合成路线:1 步
反应条件:
参考文献:
Supported β-Mo2C on Carbon Materials for Kraft Lignin Decomposition into Aromatic Monomers in Ethanol
Wu, Kejing; Wang, Junbo; Zhu, Yingming ; Wang, Xueting; Yang, Chunyan; et al, Industrial & Engineering Chemistry Research, 2019, 58(28), 12602-12610
合成路线:1 步
反应条件:
参考文献:
Synthesis-Controlled α- and β-Molybdenum Carbide for Base-Promoted Transfer Hydrogenation of Lignin to Aromatic Monomers in Ethanol
Wu, Kejing; Yang, Chunyan; Zhu, Yingming ; Wang, Junbo; Wang, Xueting; et al, Industrial & Engineering Chemistry Research, 2019, 58(44), 20270-20281
合成路线:1 步
反应条件:
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:
参考文献:
Common Pathways in Ethanolysis of Kraft Lignin to Platform Chemicals over Molybdenum-Based Catalysts
Ma, Xiaolei; et al, ACS Catalysis, 2015, 5(8), 4803-4813
合成路线:1 步
反应条件:
参考文献:
Concerning chemistry, reactivity, and mechanism of transition metal catalyzed oxidation of benzylic compounds by means of ozone
Waser, Mario; et al, Journal of Molecular Catalysis A: Chemical, 2005, 236(1-2), 187-193

对甲基苯甲醇(589-18-4)相关文献

对甲基苯甲醇(589-18-4)参考资料

Reaxys RN:
1856550
Beilstein:
6,498
PubChem CID:

对甲基苯甲醇(589-18-4) MSDS

基础信息

Name:4-Methylbenzyl Alcohol 98% Material Safety Data Sheet
Synonym:4-Tolylcarbinol; P-Methylbenzylalcohol
CAS:589-18-4
Section 1 - Chemical Product ? MSDS Name:4-Methylbenzyl Alcohol 98% Material Safety Data Sheet
Synonym:4-Tolylcarbinol; P-Methylbenzylalcohol

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
589-18-44-Methylbenzyl Alcohol98%209-639-1
Hazard Symbols: XI
Risk Phrases: 38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Irritating to skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes severe skin irritation.
Ingestion:
May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation.
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. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Wash clothing before reuse.
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.
Notes to Physician:

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. Runoff from fire control or dilution water may cause pollution.
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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
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# 589-18-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: Crystals
Color: white - semi-transparent
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 217 deg C @ 760.00mmHg
Freezing/Melting Point: 59 - 61 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H10O
Molecular Weight: 122.17

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Acid chlorides, acid anhydrides, acids, oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 589-18-4: DO9370000 LD50/LC50:
CAS# 589-18-4: Draize test, rabbit, skin: 500 mg/24H Severe; Oral, mouse: LD50 = 1400 mg/kg; Oral, rat: LD50 = 3900 mg/kg; Skin, rabbit: LD50 = >5 gm/kg.
Carcinogenicity:
4-Methylbenzyl Alcohol - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 38 Irritating to skin.
Safety Phrases:
S 37 Wear suitable gloves.
WGK (Water Danger/Protection)
CAS# 589-18-4: No information available.
Canada
CAS# 589-18-4 is listed on Canada's DSL List.
CAS# 589-18-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 589-18-4 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A