1,4-二硫代赤藓醇

1,4-二硫代赤藓醇 基本信息
CAS号 6892-68-8 分子式 C4H10O2S2
分子量 154.25100 精确质量  154.01200
PSA  118.06000 LogP  -0.43220

等价的CAS号:

3483-12-3,6892-68-8,7634-42-6,16096-97-2,27565-41-9,35454-97-8

基本信息 展开↓

CAS号:
6892-68-8
3D弹球模型:
立即前往扯扯看
分子式:
C4H10O2S2
分子量:
154.25100
中文名称:
1,4-二硫代赤藓醇
英文名称:
dithioerythritol
中文别名:
1,4-二硫代赤藓醇;
二硫赤藓醇;
二硫赤鲜醇;
1,4-二硫代赤藻糖醇;
克莱兰氏试剂;
二硫代赤藓醇(DTE);
赤式1,4-二巯基-2,3-丁二醇;
二硫代赤藓醇;
1,4-二巯基-2,3-丁二醇;
二巯基赤丝草醇;
二硫代赤丁四醇
英文别名:
dithioerythritol;
(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol;
Dithioerythritol;
erythro-1,4-Dimercapto-2,3-butanediol;
DTE
精确分子量/精确质量:
154.01200
极性分子表面积/PSA:
118.06000
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:
MFCD00063750
EINECS:
229-998-8
PubChem:
24894199
BRN:
1719756
InChI:
InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+

物化性质展开↓

外观与性状:
白色固体
密度:
1.302 g/cm3
熔点:
82-86ºC
沸点:
364.5ºC at 760 mmHg
闪点:
174.2ºC
水溶解性:
soluble
折射率:
1.579

安全信息展开↓

海关代码:
29309070
危险类别码:
R22;R36/37/38
安全说明:
S26-S37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
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

  • 40227-25-6

    trans-4,5-dihydroxy-1,2-dithiacyclohexane

  • ~71%

  • 6892-68-8

    1,4-二硫代赤藓醇

  • 930-22-3

    3,4-环氧-1-丁烯

  • +

  • 564-00-1

    Meso-1,2:3,4-二环氧丁烷

  • 6892-68-8

    1,4-二硫代赤藓醇

  • +

  • 27565-41-9

    二硫代苏糖醇

化学图谱

  1. 二硫代赤藓醇红外图谱(IR1)

  2. 二硫代赤藓醇红外图谱(IR2)

  3. 二硫代赤藓醇质谱(MS)

  4. 二硫代赤藓醇核磁图(13CNMR)

  5. 二硫代赤藓醇核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
KF2410000
CHEMICAL NAME :
Erythritol, 1,4-dithio-
CAS REGISTRY NUMBER :
6892-68-8
BEILSTEIN REFERENCE NO. :
1719756
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C4-H10-O2-S2
MOLECULAR WEIGHT :
154.26

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
309 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold

MUTATION DATA

TYPE OF TEST :
Cytogenetic analysis
TEST SYSTEM :
Human Lymphocyte
DOSE/DURATION :
100 umol/L
REFERENCE :
HEREAY Hereditas (Lund, Sweden). (Gjoerloffsgatan 121, S-261 34 Landskrona, Sweden) V.1- 1947- Volume(issue)/page/year: 91,105,1979 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4164 No. of Facilities: 315 (estimated) No. of Industries: 2 No. of Occupations: 4 No. of Employees: 8177 (estimated) No. of Female Employees: 5997 (estimated)

MSDS 展开↓

Name: Dithioerythritol 99+% Material Safety Data Sheet
Synonym: DTE; Dimercapto-2,3-Butanedio
CAS: 6892-68-8
Section 1 - Chemical Product   MSDS Name:Dithioerythritol 99+% Material Safety Data Sheet
Synonym:DTE; Dimercapto-2,3-Butanedio

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6892-68-8 Dithioerythritol +99 229-998-8
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.Stench.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. No information regarding skin irritation and other potential effects was found. The toxicological properties of this material have not been fully investigated.
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. Causes irritation of mucous membrane.
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 immediately.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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 if cough or other symptoms appear.
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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. 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. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 6892-68-8: 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:
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: Solid
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Negligible.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 82.00 - 84.00 deg C
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:
Molecular Formula: C4H10O2S2
Molecular Weight: 154.24

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. May decompose on exposure to moist air or water.
Conditions to Avoid:
Incompatible materials, moisture.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, alkali metals.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen sulfide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6892-68-8: KF2410000 LD50/LC50:
Not available.
Carcinogenicity:
Dithioerythritol - 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# 6892-68-8: No information available.
Canada
CAS# 6892-68-8 is listed on Canada's DSL List.
CAS# 6892-68-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6892-68-8 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):-0.4

2.氢键供体数量:4

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积42.5

7.重原子数量:8

8.表面电荷:0

9.复杂度:52

10.同位素原子数量:0

11.确定原子立构中心数量:2

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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