二硫代苹果酸异戊酯 | 68084-03-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 二硫代苹果酸异戊酯
• 英文名称: 2-mercaptosuccinic acid diisopentyl ester
• 英文别名: Diisopentyl thiomalate；bis(3-methylbutyl) 2-sulfanylbutanedioate
• CAS: 68084-03-7
• 化学式: C₁₄H₂₆O₄S
• 分子量: 290.424
• InChiKey: HHNLQBYPOOATIP-UHFFFAOYSA-N

物化性质

• 沸点：
  140-150 °C
• 密度：
  1.01
• LogP：
  5.10
• 物理描述：
  Colourless to yellow liquid; Fruity, onion odour
• 溶解度：
  Practically insoluble or insoluble in water
• 折光率：
  1.453-1.459
• 稳定性/保质期：
  遵照规定使用和储存则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  19
• 可旋转键数：
  11
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  53.6
• 氢给体数：
  1
• 氢受体数：
  5

SDS

Name:	Di-isoamylthiomalate 94% Material Safety Data Sheet
Synonym:	Mercaptobutanedioic acid bis(3-methylbutyl)ester; Bis(3-methylbutyl) mercaptosuccinate; Butanedioic acid, mercapto-, bis(3-methylbutyl) ester; Diisoamyl thiomalat
CAS:	68084-03-7

Section 1 - Chemical Product MSDS Name:Di-isoamylthiomalate 94% Material Safety Data Sheet
Synonym:Mercaptobutanedioic acid bis(3-methylbutyl)ester; Bis(3-methylbutyl) mercaptosuccinate; Butanedioic acid, mercapto-, bis(3-methylbutyl) ester; Diisoamyl thiomalat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
68084-03-7	Di-isoamylthiomalate	94	268-416-7

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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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.

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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 not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. 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.

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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# 68084-03-7: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: clear very slight yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 140.0 - 150.0 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: > 100 deg C (> 212.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: insoluble
Specific Gravity/Density: 1.0100g/cm3
Molecular Formula: C14H26O4S
Molecular Weight: 290.41

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 68084-03-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Di-isoamylthiomalate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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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.

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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# 68084-03-7: No information available.
Canada
CAS# 68084-03-7 is listed on Canada's NDSL List.
CAS# 68084-03-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 68084-03-7 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  二硫代苹果酸异戊酯 在 盐酸 、 TEA 、 铁粉 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 (8-Amino-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 3-methyl-butyl ester
  参考文献：
  名称：

  Identification of novel potent bicyclic peptide deformylase inhibitors

  摘要：

  Collections of small secondary amines for compound library generation can be efficiently prepared by amide reduction using BH3-THF or Red-Al followed by brief methanolysis, trapping with di-tert-butyl dicarbonate, and deprotection with 4 M HCl in dioxane. The sequence requires no chromatography or distillation and provides multi-gram quantities of pure HCl salts in a short time. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.014

文献信息

• Bicyclic compounds and compostions as PDF inhibitors
  申请人：Molteni Valentina

  公开号：US20050197326A1

  公开（公告）日：2005-09-08

  This invention is directed to novel bicyclic compounds, to the uses of these compounds in various medicinal applications, including treating disorders amenable to treatment by peptidyl deformylase inhibitors such as treatment of bacterial infections, and to pharmaceutical compositions comprising these compounds.

  本发明涉及新型双环化合物，以及这些化合物在各种医学应用中的用途，包括治疗适用于肽脱甲基酰基酶抑制剂治疗的疾病，如细菌感染的治疗，并涉及包含这些化合物的制药组合物。
• BICYCLIC COMPOUNDS AND COMPOSITIONS AS PDF INHIBITORS
  申请人：Molteni Valentina

  公开号：US20070259852A1

  公开（公告）日：2007-11-08

  This invention is directed to novel bicyclic compounds, to the uses of these compounds in various medicinal applications, including treating disorders amenable to treatment by peptidyl deformylase inhibitors such as treatment of bacterial infections, and to pharmaceutical compositions comprising these compounds.

  本发明涉及新型双环化合物、这些化合物在各种药物应用中的用途，包括治疗适用于肽形变酶抑制剂治疗的疾病，例如治疗细菌感染，并涉及包含这些化合物的制药组合物。
• Antiperspirant and deodorant compositions
  申请人：The Procter & Gamble Company

  公开号：US10568825B2

  公开（公告）日：2020-02-25

  The present application relates to antiperspirant compositions comprising perfumes and sulfur-based perfume raw materials, and methods for making and using the antiperspirant compositions.

  本申请涉及包含香水和硫基香水原料的止汗剂组合物，以及制造和使用止汗剂组合物的方法。
• Fragrance materials
  申请人：The Procter & Gamble Company

  公开号：US10952951B2

  公开（公告）日：2021-03-23

  The present application relates to perfume raw materials, perfumes, perfume delivery systems and consumer products comprising such perfume raw materials, perfumes and/or such perfume delivery systems, as well as processes for making and using such perfume raw materials, perfume delivery systems and consumer products. The perfumes disclosed herein expand the perfume communities' options.

  本申请涉及香水原料、香水、香水输送系统和包含此类香水原料、香水和/或此类香水输送系统的消费品，以及制造和使用此类香水原料、香水输送系统和消费品的工艺。本文公开的香水扩大了香水界的选择范围。
• Fragrance compositions
  申请人：The Procter & Gamble Company

  公开号：US11365370B2

  公开（公告）日：2022-06-21

  The present application relates to fragrance compositions comprising perfume raw materials that resist fragrance habituation, and methods for making and using the fragrance compositions.

  本申请涉及由能抵抗香味习惯的香水原料组成的香味组合物，以及制造和使用这种香味组合物的方法。