3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸 基本信息
CAS号 80866-93-9 分子式 C8H10O4
分子量 170.16300 精确质量 　170.05800
PSA 　63.60000 LogP 　0.72290
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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：
80866-93-9
3D弹球模型：
立即前往扯扯看
分子式：
C8H10O4
分子量：
170.16300
中文名称：
3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸
英文名称：
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid
中文别名：
3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸;
5,6-Dihydro-6,6-dimethyl-4-oxo-4h-pyran-2-carboxylicaci
英文别名：
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;
acide dimethyl-6,6 dihydro-5,6 pyrone-4 carboxylique-2;
4H-Pyran-2-carboxylic acid,5,6-dihydro-6,6-dimethyl-4-oxo;
Acide dimethyl-6,6 dihydro-5,6 pyrone-4 carboxylique-2 [French];
2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid;
2H-Pyran-6-carboxylic acid,3,4-dihydro-2,2-dimethyl-4-oxo;
5,6-Dihydro-6,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acid;
EINECS 279-596-1;
3,4-dihydro-2,2-dimethyl-4-oxo-2H-pyrane-6-carboxylic acid;
5,6-dihydro-6,6-dimethyl-4-oxo-4H-pyran-2-ylcarboxylic acid;
6,6-Dimethyl-4-oxo-5,6-dihydro-4H-pyran-2-carbonsaeure;
6,6-dimethyl-4-oxo-5,6-dihydro-4H-pyran-2-carboxylic acid;
3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid;
6,6-dimethyl-4-oxo-5H-6-hydropyran-2-carboxylic acid
精确分子量/精确质量：
170.05800
极性分子表面积/PSA：
63.60000
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：
MFCD00006575
EINECS：
279-596-1
PubChem：
24851707
InChI：
The Key: ANKQOBXQEHGUJT-UHFFFAOYSA-N

物化性质展开↓

熔点：
170ºC (dec.)(lit.)
沸点：
259ºC at 760 mmHg
闪点：
102.4ºC
存储条件/存储方法：

 

 密闭于阴凉干燥环境中

稳定性相关：

 

遵照规定使用和储存则不会分解。

其它信息：

1.       性状：粉末

2.       密度（g/mL,25/4℃）：无可用

3.       相对蒸汽密度（g/mL,空气=1）：无可用

4.       熔点（ºC）：170

5.       沸点（ºC,常压）：无可用

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：无可用

8.       闪点（ºC）：无可用

9.       比旋光度（º）：无可用

10.    自燃点或引燃温度（ºC）：无可用

11.    蒸气压（kPa,25ºC）：无可用

12.    饱和蒸气压（kPa,60ºC）：无可用

13.    燃烧热（KJ/mol）：无可用

14.    临界温度（ºC）：无可用

15.    临界压力（KPa）：无可用

16.    油水（辛醇/水）分配系数的对数值：无可用

17.    爆炸上限（%,V/V）：无可用

18.    爆炸下限（%,V/V）：无可用

19.    溶解性：无可用

安全信息展开↓

海关代码：
2932999099
危险类别码：
22
安全说明：
S24/25
安全标志：
S36:穿戴合适的防护服装。
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

  • 108097-78-5

    hydroxy-2 oxo-4 methyl-6 heptadiene-2,5 oate de methyle

  • →

    ~51%

  • 80866-93-9

    3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UP6990000
CHEMICAL NAME :
4H-Pyran-2-carboxylic acid, 5,6-dihydro-6,6-dimethyl-4-oxo-
CAS REGISTRY NUMBER :
80866-93-9
BEILSTEIN REFERENCE NO. :
0121772
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H10-O4
MOLECULAR WEIGHT :
170.18

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
595 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 42,145,1987
毒理学数据：

试验方法：口服
摄入剂量： 595毫克/千克
测试对象：啮齿动物-鼠
毒性类型：急性
毒性作用：嗜睡（普通抑郁活动）

生态数据：

 

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: 3 5-Dinitro-2-Methylbenzyl Alcohol 97% Material Safety Data Sheet
Synonym: None known
CAS: 80866-93-9
Section 1 - Chemical Product   MSDS Name:3 5-Dinitro-2-Methylbenzyl Alcohol 97% Material Safety Data Sheet
Synonym:None known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
80866-93-9 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyra 279-596-1
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
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:
No information found.
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:
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:
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. Remove contaminated clothing and wash before reuse. 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# 80866-93-9: 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: yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 86.00 - 89.00 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: C8H8N2O5
Molecular Weight: 212.16
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Acid anhydrides, acid chlorides, acids, strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 80866-93-9: UP6990000 LD50/LC50:
CAS# 80866-93-9: Oral, mouse: LD50 = 595 mg/kg.
Carcinogenicity:
3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid, 9 - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
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# 80866-93-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80866-93-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80866-93-9 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2932999099

概述：
2932999099. 其他仅含氧杂原子的杂环化合物. 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:20.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：39.82

2、   摩尔体积（m3/mol）：135.9

3、   等张比容（90.2K）：348.6

4、   表面张力（dyne/cm）：43.2

5、   极化率（10-24cm3）：15.78

计算化学数据

1.疏水参数计算参考值（XlogP）:0.3

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:1

5.互变异构体数量:2

6.拓扑分子极性表面积63.6

7.重原子数量:12

8.表面电荷:0

9.复杂度:262

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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