黄樟素

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

黄樟素 基本信息

中文名称:
黄樟素 
中文别名:
黄樟素;
黄樟油素;
黄樟脑;
4-烯丙基-1,2-亚甲基二氧基苯;
4-烯丙基-1,2-亚甲基三氧基苯;
5-(2-丙烯基)-1,3-苯并间二氧杂环戊烯;
丙烯基二氧甲苯酯;
黄樟醚 
英文名称:
Safrole
英文别名:
safrole;
Safrol;
5-prop-2-enyl-1,3-benzodioxole;
Shikomol;
Sassafras;
Safrene;
Rhyuno oil;
5-(2-propenyl)1,3-benzodioxole;
Shikimol;
5-Allyl-1,3-benzodioxole;
1-allyl-3,4-methylenedioxybenzene;
4-allyl-1,2-methylenedioxybenzene;
Shikimole 
CAS No.:
94-59-7
分 子 式:

C10H10O2

分 子 量:
162.19
精确分子量:
162.06800
PSA:
18.46000
MDL:
MFCD00005841
EINECS:
202-345-4
BRN:
136380
危险品标志:

 

风险术语:

 

安全术语:

 

分子结构式:
SDS:
查看

黄樟素 制备方法及用途

制备方法

1.天然黄樟脑主要存在于黄樟油、大叶樟油、南美巴西黄樟油、北美黄樟油等天然植物精油中,可从上述精油中单离而制得。 2.由黄樟脑异构化而得。

合成制备方法

1.天然黄樟脑主要存在于黄樟油、大叶樟油、南美巴西黄樟油、北美黄樟油等天然植物精油中,可从上述精油中单离而制得。

2.由黄樟脑异构化而得。

 

用途简介

1.黄樟脑能消除肥皂中油脂臭味,常用于配制皂用香精。 2. 主要用于合成洋茉莉醛和香兰素。

用途

1.黄樟脑能消除肥皂中油脂臭味,常用于配制皂用香精。

2. 主要用于合成洋茉莉醛和香兰素。

黄樟素 物化性质

外观与性状:
透明至淡黄色油性液体
密度:
1.099 g/mL at 20 °C
熔点:
11.2 °C(lit.)
沸点:
232-234 °C(lit.)
闪点:
208 °F
水溶解性:
不溶
折射率:
n20/D 1.537(lit.)
存储条件/存储方法:

镀锌铁桶或玻璃瓶包装。贮存于阴凉干燥处。远离火种和热源

稳定性相关:

1. 存在于烟气中。

2. 天然存在于黄樟油、樟脑油、肉豆蔻油、肉桂叶油中。

3. 在强酸和强碱中易变色。

4. 有致癌性。

其它信息:

1.      性状:无色或微黄色液体,具有黄樟树特有的香气。

2.      密度(g/mL,20℃):1.096

3.      相相对密度(20℃,4℃):1.1000

4.      熔点(ºC):11.2 

5.      沸点(ºC,常压):233 ~235

6.      常温折射率(n20):1.5381

7.      折射率(n20D):1.537

8.      闪点(ºC):100

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(mmHg,63.8ºC):1

12.   饱和蒸气压(kPa, ºC):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:易溶于醇,与氯仿、醚能混溶,不溶于水和甘油。

黄樟素 安全信息

海关代码:
2909309090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R45;R68
安全说明:
S53-S45
RTECS号:
CY2800000
安全标志:
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
S53:避免暴露——使用前先阅读专门的说明。
危险标志:
T: Toxic;

黄樟素 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CY2800000
CHEMICAL NAME :
Benzene, 4-allyl-1,2-(methylenedioxy)-
CAS REGISTRY NUMBER :
94-59-7
BEILSTEIN REFERENCE NO. :
0136380
LAST UPDATED :
199710
DATA ITEMS CITED :
79
MOLECULAR FORMULA :
C10-H10-O2
MOLECULAR WEIGHT :
162.20
WISWESSER LINE NOTATION :
T56 BO DO CHJ G2U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1950 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2350 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - ataxia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1020 mg/kg
TOXIC EFFECTS :
Behavioral - excitement
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - ataxia Kidney, Ureter, Bladder - other changes in urine composition
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
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - body temperature decrease
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Vascular - BP elevation not characterized in autonomic section Vascular - BP lowering not characterized in autonomic section
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
74375 ug/kg/85W-C
TOXIC EFFECTS :
Liver - other changes Liver - changes in liver weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
15 gm/kg/60D-I
TOXIC EFFECTS :
Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 gm/kg/94W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Gastrointestinal - tumors Liver - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
22 gm/kg/90W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
480 mg/kg female 12-18 day(s) after conception
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Reproductive - Tumorigenic effects - transplacental tumorigenesis Kidney, Ureter, Bladder - Kidney tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
210 gm/kg/52W-C
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
212 gm/kg/1Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors Liver - angiosarcoma
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
187 gm/kg/56W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
132 gm/kg/81W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
121 gm/kg/36W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
175 gm/kg/52W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
252 gm/kg/75W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
82602 mg/kg/81W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 gm/kg/52W-C
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
183 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
1 gm/kg
SEX/DURATION :
male 5 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count)
TYPE OF TEST :
Specific locus test
TYPE OF TEST :
Morphological transformation
TYPE OF TEST :
Unscheduled DNA synthesis
TYPE OF TEST :
DNA adduct
TYPE OF TEST :
DNA inhibition

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Rodent - hamster Lung
DOSE/DURATION :
500 umol/L
REFERENCE :
PMRSDJ Progress in Mutation Research. (Elsevier Science Pub. Co., Inc., 52 Vanderbilt Ave., New York, NY 10017) V.1- 1981- Volume(issue)/page/year: 5,469,1985 *** REVIEWS *** IARC Cancer Review:Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 10,231,1976 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 10,231,1976 IARC Cancer Review:Group 2B IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 TOXICOLOGY REVIEW IJMDAI Israel Journal of Medical Sciences. (POB 1435, Jerusalem 91013, Israel) V.1- 1965- Volume(issue)/page/year: 10,416,1974 TOXICOLOGY REVIEW CTRRDO Cancer Treatment Reports. (Washington, DC) V.60-71, 1976-87. For publisher information, see JNCIEQ. Volume(issue)/page/year: 60,1171,1976 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-FRANCE;Carcinogen JAN 1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83472 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 68 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83472 No. of Facilities: 74 (estimated) No. of Industries: 4 No. of Occupations: 5 No. of Employees: 6475 (estimated) No. of Female Employees: 5761 (estimated)
毒理学数据:

有致癌性

黄樟素 MSDS

Name: Safrole 97% Material Safety Data Sheet
Synonym: 5-Allyl-1,3-benzodioxole; Allylcatechol methylene ether; Allyldioxybenzene methylene ether; 1-Allyl-3,4-methylenedioxybenzene
CAS: 94-59-7
Section 1 - Chemical Product   MSDS Name:Safrole 97% Material Safety Data Sheet
Synonym:5-Allyl-1,3-benzodioxole; Allylcatechol methylene ether; Allyldioxybenzene methylene ether; 1-Allyl-3,4-methylenedioxybenzene

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
94-59-7 Safrole 97 202-345-4
Hazard Symbols: T
Risk Phrases: 22 45 68

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. May cause cancer.Possible risk of irreversible effects.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. May cause liver damage.
May cause cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), weakness, acidosis, and shock. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May cause effects similar to those described for ingestion.
Chronic:
May cause cancer according to animal studies. May cause reproductive and fetal effects. Chronic exposure may cause liver damage.

Section 4 - FIRST AID MEASURES
  Eyes: 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. Wash clothing before reuse.
Ingestion:
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:

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. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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. Remove all sources of ignition. 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. 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# 94-59-7: 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 prevent skin exposure.
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: colorless - pale-yellow
Odor: pleasant odor
pH: Not available.
Vapor Pressure: 1 mm Hg @ 63.8C
Viscosity: Not available.
Boiling Point: 232-234 deg C @ 760 mm Hg
Freezing/Melting Point: 11.2 deg C
Autoignition Temperature: Not available.
Flash Point: 97 deg C ( 206.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density: 1.0950g/cm3
Molecular Formula: C10H10O2
Molecular Weight: 162.19

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, 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# 94-59-7: CY2800000 LD50/LC50:
CAS# 94-59-7: Draize test, rabbit, skin: 500 mg/24H Moderate; Oral, mouse: LD50 = 2350 mg/kg; Oral, rat: LD50 = 1950 mg/kg; Skin, rabbit: LD50 = >5 gm/kg.
Carcinogenicity:
Safrole - California: carcinogen, initial date 1/1/88 NTP: Suspect carcinogen IARC: Group 2B carcinogen Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Other For more information, see "HANDBOOK OF ENVIRONMENTAL FATE AND EXPOSURE DATA."

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.
USA RQ: CAS# 94-59-7: 100 lb final RQ; 45.4 kg final RQ

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 45 May cause cancer.
R 22 Harmful if swallowed.
R 68 Possible risk of irreversible effects.
Safety Phrases:
S 53 Avoid exposure - obtain special instructions
before use.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 94-59-7: No information available.
Canada
CAS# 94-59-7 is listed on Canada's DSL List.
CAS# 94-59-7 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 94-59-7 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

黄樟素 海关数据

中国海关编码:2909309090

概述:
2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物(包括亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。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:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

黄樟素 分子结构与计算化学数据

分子结构数据

1、  摩尔折射率:46.32

2、  摩尔体积(cm3/mol):145.0

3、  等张比容(90.2K):368.0

4、  表面张力(dyne/cm):41.4

5、  极化率(10-24cm3):18.36

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:0

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积18.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:167

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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