1,3-Dioxane-5-methanol,5-methyl-

物化性质

密度：

1.052g/cm3

沸点：

198.1ºC at 760mmHg

闪点：

90.4ºC

折射率：

1.4565-1.4585

蒸汽压：

0.0926mmHg at 25°C

存储条件/存储方法：

密封储存，储存于阴凉、干燥的库房。

稳定性相关：

与强氧化剂反应。

其它信息：

1. 性状：无色透明的粘稠液体

2. 密度（g/mL,25℃）：1.12

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：174-177

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,9mmHg）：未确定

7. 折射率(n20/D)：1.4565-1.4585

8. 闪点（ºC）：未确定

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（kPa,55ºC）：未确定

12. 饱和蒸气压（kPa,25ºC）：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：未确定

安全信息

密度：

1.052g/cm3

沸点：

198.1ºC at 760mmHg

闪点：

90.4ºC

折射率：

1.4565-1.4585

蒸汽压：

0.0926mmHg at 25°C

存储条件/存储方法：

密封储存，储存于阴凉、干燥的库房。

稳定性相关：

与强氧化剂反应。

其它信息：

1. 性状：无色透明的粘稠液体

2. 密度（g/mL,25℃）：1.12

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：174-177

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,9mmHg）：未确定

7. 折射率(n20/D)：1.4565-1.4585

8. 闪点（ºC）：未确定

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（kPa,55ºC）：未确定

12. 饱和蒸气压（kPa,25ºC）：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：未确定

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

JH1942500

CHEMICAL NAME :

m-Dioxane-5-methanol, 5-methyl-

CAS REGISTRY NUMBER :

1121-97-7

BEILSTEIN REFERENCE NO. :

0104476

LAST UPDATED :

199612

DATA ITEMS CITED :

1

MOLECULAR FORMULA :

C6-H12-O3

MOLECULAR WEIGHT :

132.18

WISWESSER LINE NOTATION :

T6O COTJ E1Q E1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

180 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04177

毒理学数据：

1、急性毒性：小鼠经静脉LD50：180mg/kg；

MSDS

Name:	5-Hydroxymethyl-5-methyl-1 3-dioxane 97% Material Safety Data Sheet
Synonym:	m-Dioxane-5-methanol, 5-methyl-; 5-Methyl-1,3-dioxane-5-methanol
CAS:	1121-97-7

Section 1 - Chemical Product   MSDS Name:5-Hydroxymethyl-5-methyl-1 3-dioxane 97% Material Safety Data Sheet
Synonym:m-Dioxane-5-methanol, 5-methyl-; 5-Methyl-1,3-dioxane-5-methanol
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1121-97-7	5-Hydroxymethyl-5-methyl-1,3-dioxane	97	217-992-8

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. No information regarding eye irritation and other potential effects was found.
Skin:
May cause skin irritation. No information regarding skin irritation and other potential effects was found. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.
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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.
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. 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 breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Storage under a nitrogen blanket has been recommended.
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# 1121-97-7: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear a chemical apron.
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: Viscous liquid
Color: clear, colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1203 g/cm3
Molecular Formula: C6H12O3
Molecular Weight: 132.16
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
On long term storage, substances with similar functional groups form explosive peroxides.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1121-97-7: JH1942500 LD50/LC50:
Not available.
Carcinogenicity:
5-Hydroxymethyl-5-methyl-1,3-dioxane - 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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:
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# 1121-97-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1121-97-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1121-97-7 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：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

分子结构数据

1、摩尔折射率：32.49

2、摩尔体积（cm³/mol）：125.5

3、等张比容（90.2K）：314.1

4、表面张力（dyne/cm）：39.2

5、介电常数：无可用的

6、极化率（10^-24cm³）：12.88

7、单一同位素质量：132.078644 Da

8、标称质量：132 Da

9、平均质量：132.1577 Da

计算化学数据

1.疏水参数计算参考值（XlogP）:-0.2

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积38.7

7.重原子数量:9

8.表面电荷:0

9.复杂度:86.3

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