5-羟基甲基-5-甲基-1,3-二氧己烷

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品

5-羟基甲基-5-甲基-1,3-二氧己烷 基本信息

中文名称:
5-羟基甲基-5-甲基-1,3-二氧己烷 
中文别名:
5-羟基甲基-5-甲基-1,3-二氧己烷;
5-羟甲基-5-甲基-1,3-二烷 
英文名称:
1,3-Dioxane-5-methanol,5-methyl-
英文别名:
(5-methyl-1,3-dioxan-5-yl)methanol;
5-methyl-5-hydroxymethyl-1,3-dioxane;
5-Methyl-1,3-dioxane-5-methanol;
(5-methyl-1,3-dioxan-5-yl)methan-1-ol;
5-hydroxymethyl-5-methyl-1,3-dioxane;
5-Methyl-5-hydroxymethyl-1,3-dioxan;
m-DIOXANE-5-METHANOL,5-METHYL;
5-methyl-1,3-dioxan-5-ylmethanol 
CAS No.:
1121-97-7
分 子 式:
C6H12O3
分 子 量:
132.16
精确分子量:
132.07900
PSA:
38.69000
EINECS:
217-992-8
InChI:
InChI=1/C6H12O3/c1-6(2-7)3-8-5-9-4-6/h7H,2-5H2,1H3
安全术语:
S24/25
分子结构式:
SDS:
查看

5-羟基甲基-5-甲基-1,3-二氧己烷 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

5-羟基甲基-5-甲基-1,3-二氧己烷 安全信息

海关代码:
2932999099
安全说明:
S24/25

5-羟基甲基-5-甲基-1,3-二氧己烷 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LD50180mg/kg

5-羟基甲基-5-甲基-1,3-二氧己烷 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

5-羟基甲基-5-甲基-1,3-二氧己烷 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%

5-羟基甲基-5-甲基-1,3-二氧己烷 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

5-羟基甲基-5-甲基-1,3-二氧己烷 上游产品

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