紫苏醇

紫苏醇 基本信息
CAS号 536-59-4 分子式 C10H16O
分子量 152.23300 精确质量 　152.12000
PSA 　20.23000 LogP 　2.28130
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等价的CAS号：

536-59-4,18457-55-1
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目录
基本信息 物化性质 安全信息 合成路线 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：
536-59-4
3D弹球模型：
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分子式：
C10H16O
分子量：
152.23300
中文名称：
紫苏醇
英文名称：
perillyl alcohol
中文别名：
紫苏醇;
1-羟甲基-4-异丙烯基-1-环己烯;
4-(1-甲基乙烯基)-1-环己烯-1-甲醇
英文别名：
perillyl alcohol;
1,8-p-Menthadien-7-ol;
PERILLA ALCOHOL;
perilla;
p-Mentha-1,8-dien-7-ol;
(4-(prop-1-en-2-yl)cyclohex-1-enyl)carbinol;
Perillic alcohol;
Perillyl alcohol;
(4-isopropenyl-cyclohex-1-enyl)-methanol;
(4-(prop-1-en-2-yl)cyclohex-1-enyl)methanol;
(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol;
L-(-)-Perilly Alcohol;
PERILLYL ALCOHOL;
DIHYDRO CUMINYL ALCOHOL;
1-perillalcohol;
Perillol;
perill alcohol
精确分子量/精确质量：
152.12000
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：
MFCD00062995
EINECS：
208-639-9
PubChem：
24853064
BRN：
2044612
InChI：
The Key: NDTYTMIUWGWIMO-SNVBAGLBSA-N

物化性质展开↓

外观与性状：
透明无色至淡黄色液体
密度：
0.94g/cm3
沸点：
241.2ºC at 760mmHg
闪点：
99.6ºC
折射率：
n20/D 1.501(lit.)
稳定性相关：

1. 存在于主流烟气中。

其它信息：

1.      性状：未确定

2.      密度（g/mL,20℃）：0.969

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：未确定

5.      沸点（ºC,常压）：244

6.      沸点（ºC,11mmHg）：119-121

7.      折射率(n20/D)：1.501（lit.）

8.      闪点（ºF）：＞230

9.      比旋光度（º）：未确定

10.   自燃点或引燃温度（ºC）：未确定

11.   蒸气压（kPa,25 ºC）：未确定

12.   饱和蒸气压（kPa,25ºC）：未确定

13.   燃烧热（KJ/mol）：未确定

14.   临界温度（ºC）：未确定

15.   临界压力（KPa）：未确定

16.   油水（辛醇/水）分配系数的对数值：未确定

17.   爆炸上限（%,V/V）：未确定

18.   爆炸下限（%,V/V）：未确定

19.   溶解性：未确定

安全信息展开↓

海关代码：
2906199090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
37/38-41
RTECS号：
OS8395000
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。
S39:佩戴眼/面防护装置。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 2111-75-3

    l-紫苏醛

  • →

    ~94%

  • 536-59-4

    紫苏醇

  • 15111-96-3

    4-(1-甲基乙烯基)-1-环己烯-1-甲醇乙酸酯

  • →

    ~93%

  • 536-59-4

    紫苏醇

  • 6931-54-0

    beta-环氧蒎烷

  • →

    ~78%

  • 536-59-4

    紫苏醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OS8395000
CHEMICAL NAME :
p-Mentha-1,8-dien-7-ol
CAS REGISTRY NUMBER :
536-59-4
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C10-H16-O
MOLECULAR WEIGHT :
152.26
WISWESSER LINE NOTATION :
L6UTJ A1Q DY1&U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 19,253,1981 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 19,253,1981
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 :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 19,253,1981
毒理学数据：

1、皮肤/眼睛刺激性

标准的Draize试验：兔子，皮肤接触：500mg/24H；反应的严重程度：严重。

2、急性毒性：大鼠经口LD50：2100mg/kg；兔子经皮肤接触LD50：>5mg/kg。

MSDS 展开↓

Name: L(-)-Perillyl Alcohol 85% Material Safety Data Sheet
Synonym: Dihydrocuminyl Alcohol; 4-Isopropenyl-Cyclohex-1-Ene-1-Methanol; Perilla Alcohol
CAS: 536-59-4
Section 1 - Chemical Product   MSDS Name:L(-)-Perillyl Alcohol 85% Material Safety Data Sheet
Synonym:Dihydrocuminyl Alcohol; 4-Isopropenyl-Cyclohex-1-Ene-1-Methanol; Perilla Alcohol
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
536-59-4 L(-)-Perillyl Alcohol 85 208-639-9
Hazard Symbols: XI
Risk Phrases: 36/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
May cause respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
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 immediately.
Skin:
Get medical aid immediately. 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.
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:
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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation.
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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 536-59-4: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear, colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 119 - 121 deg C @ 11.00mmHg
Freezing/Melting Point: Not available.
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: .9600g/cm3
Molecular Formula: C10H16O
Molecular Weight: 152.24
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, excess heat, strong oxidants.
Incompatibilities with Other Materials:
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# 536-59-4: OS8395000 LD50/LC50:
CAS# 536-59-4: Draize test, rabbit, skin: 500 mg/24H Severe; Oral, rat: LD50 = 2100 mg/kg; Skin, rabbit: LD50 = >5 gm/kg.
Carcinogenicity:
L(-)-Perillyl 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 36/38 Irritating to eyes and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 536-59-4: No information available.
Canada
CAS# 536-59-4 is listed on Canada's DSL List.
CAS# 536-59-4 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 536-59-4 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：2906199090

概述：
2906199090. 其他环烷醇，环烯醇及环萜烯醇. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2906199090. cyclanic, cyclenic or cyclotherpenic alcohols. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. 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）：2.1

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：2

5、   互变异构体数量：

6、   拓扑分子极性表面积（TPSA）：20.2

7、   重原子数量：11

8、   表面电荷：0

9、   复杂度：179

10、同位素原子数量：0

11、确定原子立构中心数量：1

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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