2,5-Hexadienoic acid,3-methoxy-5-methyl-4-oxo-

物化性质

外观与性状：

淡黄色粉末

密度：

1.157 g/cm3

熔点：

83-87ºC

沸点：

285.7ºC at 760 mmHg

闪点：

113.5ºC

存储条件/存储方法：

库房低温,通风,干燥

稳定性相关：

1. 常温常压下稳定，避免与不相容材料接触。

2. 与强氧化剂反应。

3. 存在于烟叶中。

4. 高毒，疑为致癌物。

其它信息：

1.性状：深黄色粉末。

2.密度（g/mL,25℃）：1.157

3.相对蒸汽密度（g/mL,空气=1）：未确定

4.熔点（ºC）：83-87

5.沸点（ºC,常压）：285.7

6.沸点（ºC,50mmHg）：未确定

7.折射率(n20/D)：1.482

8.闪点（ºC）：113.5

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,40ºC）：未确定

12.饱和蒸气压（kPa,125ºC）：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：易溶于热水、乙醇、乙醚、苯、氯仿，略溶于冷水（2g/100ml），微溶于热石油醚，几乎不溶于戊烷和己烷

安全信息

外观与性状：

淡黄色粉末

密度：

1.157 g/cm3

熔点：

83-87ºC

沸点：

285.7ºC at 760 mmHg

闪点：

113.5ºC

存储条件/存储方法：

库房低温,通风,干燥

稳定性相关：

1. 常温常压下稳定，避免与不相容材料接触。

2. 与强氧化剂反应。

3. 存在于烟叶中。

4. 高毒，疑为致癌物。

其它信息：

1.性状：深黄色粉末。

2.密度（g/mL,25℃）：1.157

3.相对蒸汽密度（g/mL,空气=1）：未确定

4.熔点（ºC）：83-87

5.沸点（ºC,常压）：285.7

6.沸点（ºC,50mmHg）：未确定

7.折射率(n20/D)：1.482

8.闪点（ºC）：113.5

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,40ºC）：未确定

12.饱和蒸气压（kPa,125ºC）：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：易溶于热水、乙醇、乙醚、苯、氯仿，略溶于冷水（2g/100ml），微溶于热石油醚，几乎不溶于戊烷和己烷

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

MM2625000

CHEMICAL NAME :

2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-

CAS REGISTRY NUMBER :

90-65-3

BEILSTEIN REFERENCE NO. :

1773464

LAST UPDATED :

199612

DATA ITEMS CITED :

34

MOLECULAR FORMULA :

C8-H10-O4

MOLECULAR WEIGHT :

170.18

WISWESSER LINE NOTATION :

QV1UYO1&VY1&U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

90 mg/kg

TOXIC EFFECTS :

Liver - other changes

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

600 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

90 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

100 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

250 mg/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 :

Unreported

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

280 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

960 mg/kg/48W-I

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Tumorigenic - tumors at site of application

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

608 mg/kg/38W-I

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Tumorigenic - tumors at site of application

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

90 mg/kg

SEX/DURATION :

female 10 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

90 mg/kg

SEX/DURATION :

female 10 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

MUTATION DATA

TYPE OF TEST :

DNA inhibition

TEST SYSTEM :

Rodent - hamster Ovary

DOSE/DURATION :

500 ug/L

REFERENCE :

FOBLAN Folia Biologica (Prague). (Academic Press Inc. Ltd., 24-28 Oval Rd., London NW1 7DX, UK) V.1- 1955- Volume(issue)/page/year: 32,406,1986 *** REVIEWS *** IARC Cancer Review:Animal Limited 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: 10,211,1976 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: 10,211,1976 IARC Cancer Review:Group 3 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 LLOYA2 Lloydia. (Cincinnati, OH) V.1-41, 1938-78. For publisher information, see JNPRDF. Volume(issue)/page/year: 38,21,1975 TOXICOLOGY REVIEW 22HAAD "Microbial Toxins, 1970-72," Ajil, S.J., et al., eds., New York, Academic Press, Inc., 1970-72 Volume(issue)/page/year: 6,409,1971 TOXICOLOGY REVIEW ARMIAZ Annual Review of Microbiology. (Annual Reviews, Inc., POB 10139, Palo Alto, CA 94303) V.1- 1947- Volume(issue)/page/year: 26,279,1972

毒理学数据：

1、急性毒性：小鼠经皮下LD50：100mg/kg；

生态数据：

对环境有危害，对水体有污染。

MSDS

Name:	Penicillic Acid Material Safety Data Sheet
Synonym:	Gamma-Keto-Beta-Methoxy-Delta-Methylene-Delta(sup alpha)-Hexenoic Acid; Kyselina Penicilova; 3-Methoxy-5-Methyl-4-Oxo-2,5-Hexadienoic Acid
CAS:	90-65-3

Section 1 - Chemical Product   MSDS Name:Penicillic Acid Material Safety Data Sheet
Synonym:Gamma-Keto-Beta-Methoxy-Delta-Methylene-Delta(sup alpha)-Hexenoic Acid; Kyselina Penicilova; 3-Methoxy-5-Methyl-4-Oxo-2,5-Hexadienoic Acid
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
90-65-3	Penicillic Acid	ca 100	202-008-1

Hazard Symbols: T
Risk Phrases: 23/24/25
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.Cancer suspect agent.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. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
May cause cancer according to animal studies. Adverse reproductive effects have been reported in animals.
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.
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:
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 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# 90-65-3: 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: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 86 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H10O4
Molecular Weight: 170.16
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.
Incompatibilities with Other Materials:
Strong bases, strong 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# 90-65-3: MM2625000 LD50/LC50:
CAS# 90-65-3: Oral, mouse: LD50 = 600 mg/kg.
Carcinogenicity:
Penicillic Acid - 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: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 90-65-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 90-65-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 90-65-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据

中国海关编码：2918990090

概述：

2918990090. 其他含其他附加含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素：

品名, 成分含量, 用途

摘要/Summary：

2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据

计算化学数据

1、疏水参数计算参考值（XlogP）：1.5

2、氢键供体数量：0

3、氢键受体数量：4

4、可旋转化学键数量：3

5、互变异构体数量：

6、拓扑分子极性表面积（TPSA）：66.4

7、重原子数量：12

8、表面电荷：-1

9、复杂度：244

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：1

14、不确定化学键立构中心数量：0

15、共价键单元数量：1