1,4-二氧螺环[4,5]癸烷

1,4-二氧螺环[4,5]癸烷 基本信息
CAS号 177-10-6 分子式 C8H14O2
分子量 142.19600 精确质量  142.09900
PSA  18.46000 LogP  1.69360

基本信息 展开↓

CAS号:
177-10-6
3D弹球模型:
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分子式:
C8H14O2
分子量:
142.19600
中文名称:
1,4-二氧螺环[4,5]癸烷
英文名称:
1,4-dioxaspiro[4.5]decane
中文别名:
1,4-二氧螺环[4,5]癸烷;
2,2-五亚甲基-1,3-二氧戊环;
1,4-二氧杂螺[4.5]癸烷
英文别名:
1,4-dioxaspiro[4.5]decane;
Cyclohexanone ethylene acetal;
2,2-PENTAMETHYLENE-1,3-DIOXOLANE;
Cyclohexanone ethylene ketal;
EINECS 205-867-0;
(Ethylenedioxy)cyclohexane;
1,4-Dioxaspiro(4.5)decane;
1,3-dioxolane-2-spirocyclohexane;
2,2-DIMETHYL-7-(HYDROXYMETHYL)-2,3-DIHYDROBENZO[B]FURAN
精确分子量/精确质量:
142.09900
极性分子表面积/PSA:
18.46000
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。
EINECS:
205-867-0
InChI:
The Key: GZGPRZYZKBQPBQ-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明无色液体
密度:
1.04g/cm3
沸点:
184ºC at 760mmHg
闪点:
68.9ºC
折射率:
n20/D 1.459(lit.)
蒸汽压:
1.03mmHg at 25°C
其它信息:

1.       密度(g/mL,25/4):1.028 g/mL at 25 °C(lit.)

2.       沸点(ºC,常压):73 °C16 mm Hg(lit.)

3.  折射率:n20/D 1.459(lit.)

4.      闪点(ºC):156 °F

安全信息展开↓

安全说明:
24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 108-94-1

    环己酮

  • +

  • 107-21-1

    乙二醇

  • ~99%

  • 177-10-6

    1,4-二氧螺环[4,5]癸烷

  • 7381-30-8

    1,2-双(三甲基硅氧基)乙烷

  • +

  • 108-94-1

    环己酮

  • ~98%

  • 177-10-6

    1,4-二氧螺环[4,5]癸烷

  • 2916-31-6

    2,2-二甲基-1,3-二氧环戊烷

  • +

  • 108-94-1

    环己酮

  • ~95%

  • 177-10-6

    1,4-二氧螺环[4,5]癸烷

化学图谱

  1. 1,4-二氧螺环[4,5]癸烷红外图谱(IR1)

  2. 1,4-二氧螺环[4,5]癸烷质谱(MS)

  3. 1,4-二氧螺环[4,5]癸烷核磁图(13CNMR)

  4. 1,4-二氧螺环[4,5]癸烷核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
JH2800000
CHEMICAL NAME :
1,4-Dioxaspiro(4.5)decane
CAS REGISTRY NUMBER :
177-10-6
BEILSTEIN REFERENCE NO. :
0104573
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H14-O2
MOLECULAR WEIGHT :
142.22
WISWESSER LINE NOTATION :
T5OXOTJ B-& AL6XTJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 8,740,1956

MSDS 展开↓

Name: 2 2-Pentamethylene-1 3-Dioxolane 99% Material Safety Data Sheet
Synonym: Cyclohexanone Ethylene Acetal; Cyclohexanone Ethylene Ketal; 1,4-Dioxaspiro(4.5)Decane
CAS: 177-10-6
Section 1 - Chemical Product   MSDS Name:2 2-Pentamethylene-1 3-Dioxolane 99% Material Safety Data Sheet
Synonym:Cyclohexanone Ethylene Acetal; Cyclohexanone Ethylene Ketal; 1,4-Dioxaspiro(4.5)Decane

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
177-10-6 2,2-Pentamethylene-1,3-Dioxolane 99% 205-867-0
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. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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. Aspiration may lead to pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
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.
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 breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. Use water spray to keep fire-exposed containers cool. Combustible liquid.
Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or alcohol-resistant 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. Use a spark-proof tool. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from sources of ignition. Keep container closed when not in use. 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# 177-10-6: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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: 73 deg C @ 16.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 69 deg C ( 156.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.0280g/cm3
Molecular Formula: C8H14O2
Molecular Weight: 142.20

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# 177-10-6: JH2800000 LD50/LC50:
Not available.
Carcinogenicity:
2,2-Pentamethylene-1,3-Dioxolane - 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.
WGK (Water Danger/Protection)
CAS# 177-10-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 177-10-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 177-10-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:38.49

2、   摩尔体积cm3/mol136.4

3、   等张比容90.2K328.3

4、   表面张力dyne/cm: 33.5

5、   介电常数:无可用

6、   偶极距10-24cm3:无可用

7、   极化率:15.25

计算化学数据


1.疏水参数计算参考值(XlogP):1.4

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:0

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:10

8.表面电荷:0

9.复杂度:108

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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