4-甲基苄醇

4-甲基苄醇 基本信息
CAS号 589-18-4 分子式 C8H10O
分子量 122.16400 精确质量 　122.07300
PSA 　20.23000 LogP 　1.48730
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
589-18-4
3D弹球模型：
立即前往扯扯看
分子式：
C8H10O
分子量：
122.16400
中文名称：
4-甲基苄醇
英文名称：
4-methylbenzyl alcohol
中文别名：
4-甲基苄醇;
对甲基苯甲醇;
对甲基苄醇;
4-甲基苯甲醇
英文别名：
4-methylbenzyl alcohol;
(4-methylphenyl)methyl alcohol;
4-methyl-benzyl alcohol;
METHYLBENZYL ALCOHOL;
p-methyl-benzyl alcohol;
4-Me-benzyl alcohol;
4-Methylbenzyl alcohol;
p-Toluyl alcohol;
4-TOLYL CARBINOL;
PMAL;
p-methylbenzyl;
RARECHEM AL BD 0113;
p-Tolyl-methanol;
p-Tolymethanol;
P-TOLYLCARBINOL
精确分子量/精确质量：
122.07300
极性分子表面积/PSA：
20.23000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00004664
EINECS：
209-639-1
PubChem：
24847799
BRN：
1856550
InChI：
InChI=1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

生产制备方法及用途展开↓

制备方法

一、生产方法简述 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。

合成制备方法

一、生产方法简述

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。

用途简介

二、用途 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。

用途

二、用途

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。

物化性质展开↓

外观与性状：
白色结晶固体
密度：
0,98 g/cm3
熔点：
59-61 °C(lit.)
沸点：
217 °C(lit.)
闪点：
116-118°C/20mm
水溶解性：
0.1-1 g/100 mL at 21.5 C
折射率：
1.5268 (26ºC)
存储条件/存储方法：

贮存：

将密器密封，储存密封的主藏器内，并放在阴凉， 干爽的位置。

其它信息：

一、物性数据

1.          性状：无色针状结晶体。

2.         熔点（℃）：61.5

3.         沸点（ºC）：217

4.         溶解性：溶于醇；醚；氯仿，微溶于水。

5.        相对密度（20℃，4℃）：0.97822

安全信息展开↓

海关代码：
2902909090
WGK_Germany：
2
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S26-S37/39
RTECS号：
DO9370000
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:
危险标志：
Xi:Irritant

合成路线查看所有的合成路线

  • 40739-81-9

    40739-81-9

  • →

    ~99%

  • 589-18-4

    4-甲基苄醇

  • 258339-30-9

    Silane, (1,1-dimethylethyl)dimethyl[(4-methylphenyl)methoxy]-

  • →

    ~99%

  • 589-18-4

    4-甲基苄醇

  • 104-87-0

    对甲基苯甲醛

  • →

    ~99%

  • 589-18-4

    4-甲基苄醇

化学图谱

  1. 对甲基苄醇红外图谱(IR1)

  2. 对甲基苄醇红外图谱(IR2)

  3. 对甲基苄醇质谱(MS)

  4. 对甲基苄醇核磁图(13CNMR)

  5. 对甲基苄醇Raman光谱

  6. 对甲基苄醇核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DO9370000
CHEMICAL NAME :
Benzyl alcohol, p-methyl-
CAS REGISTRY NUMBER :
589-18-4
BEILSTEIN REFERENCE NO. :
1856550
LAST UPDATED :
199701
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C8-H10-O
MOLECULAR WEIGHT :
122.18
WISWESSER LINE NOTATION :
Q1R D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,839,1982 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3900 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,839,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 12,347,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
324 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 104,793,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,839,1982
毒理学数据：

急性毒性：

与分类相关的LD/LC50值：

口腔   LD50     1400mg/kg(mus)

              3900mg/kg(rat)

皮肤  LD50     5gm/kg(rbt)

生态数据：

三、生态学数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

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 Name content EINECS#
589-18-4 4-Methylbenzyl Alcohol 98% 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

海关数据查看详细

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

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积20.2

7.重原子数量:9

8.表面电荷:0

9.复杂度:72.6

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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