136954-25-1

136954-25-1结构式

常用中文名：乙酸3-(乙酰巯基)己酯
常用英文名：3-(acetylthio)hexyl acetate
CAS号：136954-25-1
分子式：C₁₀H₁₈O₃S
分子量：218.31300
相关类别：香精与香料合成香料羧酸及酯类香料芳香族羧酸酯
发布时间：2018-03-10 08:00:00
更新时间：2024-01-03 10:27:54
食用香料

中文名	乙酸3-(乙酰巯基)己酯
英文名	3-acetylsulfanylhexyl acetate
中文别名	3-(乙酰基硫醇)己基醋酸盐
英文别名	3-Acetylthiohexyl ethanoate FEMA No. 3816 Passiflora acetate

密度	1.046g/cm3
沸点	290.6ºC at 760 mmHg
分子式	C₁₀H₁₈O₃S
分子量	218.31300
闪点	100ºC
精确质量	218.09800
PSA	68.67000
LogP	2.38800
蒸汽压	0.00205mmHg at 25°C
折射率	1.467-1.469
储存条件	密闭于阴凉干燥环境中
稳定性	遵照规定使用和储存则不会分解。
分子结构	1、摩尔折射率：58.13 2、摩尔体积（m³/mol）：208.5 3、等张比容（90.2K）：507.8 4、表面张力（dyne/cm）：35.1 5、极化率（10^-24cm³）：23.04
计算化学	1、疏水参数计算参考值（XlogP）：2.2 2、氢键供体数量：0 3、氢键受体数量：3 4、可旋转化学键数量：8 5、拓扑分子极性表面积（TPSA）：43.4 6、重原子数量：14 7、表面电荷：0 8、复杂度：192 9、同位素原子数量：0 10、确定原子立构中心数量：1 11、不确定原子立构中心数量：0 12、确定化学键立构中心数量：0 13、不确定化学键立构中心数量：0 14、共价键单元数量：1
更多	1. 性状：无色液体 2. 密度（g/mL,25/4℃）：无可用 3. 相对蒸汽密度（g/mL,空气=1）：无可用 4. 熔点（ºC）：无可用 5. 沸点（ºC,常压）：无可用 6. 沸点（ºC,5.2kPa）：无可用 7. 折射率：1.467-1.469 8. 闪点（ºC）：100 9. 比旋光度（º）：无可用 10. 自燃点或引燃温度（ºC）：无可用 11. 蒸气压（kPa,25ºC）：无可用 12. 饱和蒸气压（kPa,60ºC）：无可用 13. 燃烧热（KJ/mol）：无可用 14. 临界温度（ºC）：无可用 15. 临界压力（KPa）：无可用 16. 油水（辛醇/水）分配系数的对数值：无可用 17. 爆炸上限（%,V/V）：无可用 18. 爆炸下限（%,V/V）：无可用 19. 溶解性：不溶于水

Name:	3-(Acetylthio)Hexyl Acetate 98% Material Safety Data Sheet
Synonym:	Passifloran; 3-Acetylsilfanylhexan-1-yl Acetate
CAS:	136954-25-1

Section 1 - Chemical Product MSDS Name:3-(Acetylthio)Hexyl Acetate 98% Material Safety Data Sheet
Synonym:Passifloran; 3-Acetylsilfanylhexan-1-yl Acetate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
136954-25-1	3-(Acetylthio)Hexyl Acetate	98%	unlisted

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. Wash mouth out with 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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 136954-25-1: 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: Liquid
Color: clear colorless to pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: 265 deg C ( 509.00 deg F)
Flash Point: > 100 deg C (> 212.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C10H18O3S
Molecular Weight: 218.18

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 136954-25-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(Acetylthio)Hexyl Acetate - Not listed by ACGIH, IARC, or NTP.

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# 136954-25-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 136954-25-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 136954-25-1 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

生态学数据:

该物质对环境可能有危害，对水体应给予特别注意。

安全声明 (欧洲)	S24/25

90180-88-4

75-36-5

~9%

136954-25-1

136954-20-6

文献：Tetrahedron Letters, , vol. 25, # 5 p. 507 - 510

6728-26-3

136954-25-1

文献：Tetrahedron Letters, , vol. 25, # 5 p. 507 - 510

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