80866-93-9 (3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸,3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic Acid)

快速询单

结构式：

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸MOL文件

CAS号：

80866-93-9

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：

3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic Acid

安全信息：

分子式：

C₈H₁₀O₄

分子量：

170.162602901459

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9)名称与标识符

名称

中文别名：

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸;

英文别名：

2H-Pyran-6-carboxylicacid, 3,4-dihydro-2,2-dimethyl-4-oxo-;2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;3,4-Dihydro-2,2-Dimethyl-4-Oxo-2H-Pyran-6-Carboxylic Acid;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;3,4-dihydro-2,2-dimethyl-4-oxo-2H-pyrane-6-carboxylic acid;4H-Pyran-2-carboxylic acid,5,6-dihydro-6,6-dimethyl-4-oxo;5,6-dihydro-6;5,6-Dihydro-6,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acid;acide dimethyl-6,6 dihydro-5,6 pyrone-4 carboxylique-2;Acide dimethyl-6,6 dihydro-5,6 pyrone-4 carboxylique-2 [French];EINECS 279-596-1;3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid (ACI);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, 98%;DB-056474;4H-Pyran-2-carboxylic acid, 5,6-dihydro-6,6-dimethyl-4-oxo-;2H-Pyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-4-oxo-;AKOS015955336;2,2-Dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylicacid;STL512790;DTXSID20230761;NS00038093;2-18-00-00320 (Beilstein Handbook Reference);BRN 0121772;CS-0322414;80866-93-9;SCHEMBL2113918;STR05224;6,6-DIMETHYL-4-OXO-5H-PYRAN-2-CARBOXYLIC ACID;2,2-Dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid #;

标识符

MDL：

MFCD00006575

InChIKey：

ANKQOBXQEHGUJT-UHFFFAOYSA-N

Inchi：

1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)

SMILES：

O=C(C1=CC(=O)CC(C)(C)O1)O

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9)物化性质

实验特性

LogP : 0.72290
PSA : 63.60000
折射率 : 1.4425 (estimate)
沸点 : 219.79°C (rough estimate)
熔点 : 170 °C (dec.) (lit.)
蒸气压 : 0.0±1.1 mmHg at 25°C
闪点 : 102.4±17.8 °C
颜色与性状 : 粉末
溶解性 : 无可用
密度 : 1.1456 (rough estimate)

计算特性

精确分子量 : 170.05800
氢键供体数量 : 1
氢键受体数量 : 4
可旋转化学键数量 : 1
同位素质量 : 170.05790880g/mol
重原子数量 : 12
复杂度 : 262
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 0.3
互变异构体数量 : 2
表面电荷 : 0
拓扑分子极性表面积 : 63.6Å²

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9)安全信息

符号： GHS07
RTECS号： UP6990000
WGK Germany： 3
安全说明： S24/25
风险术语： R22
危险品标志： Xn
危险品运输编号： NONH for all modes of transport
危害声明：H302
警示性声明：P280-P305+P351+P338
储存条件： (BD81898)
危险类别码： 22
信号词： Warning

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9)国际标准相关数据

EINECS：

279-596-1

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9)海关数据

海关编码：

2932999099

海关数据：

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

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%

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9)推荐厂家更多厂家(11)

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Princeton BioMolecular Research				询单

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9)合成路线

合成路线：1 步

5464-36-8

_80%

80866-93-9

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Tetrahydrofuran , Water ; 24 h, rt

参考文献：

Metal-Free Visible Light-Mediated Photocatalysis: Controlling Intramolecular [2 + 2] Photocycloaddition of Enones through Axial Chirality

Clay, Anthony; Vallavoju, Nandini; Krishnan, Retheesh; Ugrinov, Angel; Sivaguru, Jayaraman, Journal of Organic Chemistry, 2016, 81(16), 7191-7200

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9)参考资料

Reaxys RN：

PubChem CID：

24851707

3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸(80866-93-9) MSDS

基础信息

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