三甲基一环戊烷-1,3-二甲酸-1-甲酯 | 306935-16-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 三甲基一环戊烷-1,3-二甲酸-1-甲酯
• 英文名称: 1,2,2-trimethyl-cyclopentane-1,3-dicarboxylic acid-1-methyl ester
• 英文别名: 1,2,2-Trimethyl-cyclopentan-1,3-dicarbonsaeure-1-methylester；β-Methylhydrogen-dl-isocamphersaeure；β-Methylhydrogen-dl-camphersaeure；Camphersaeure-α-monomethylester；Camphersaeure-semi-methylester；3-(Methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid；3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
• CAS: 306935-16-0
• 化学式: C₁₁H₁₈O₄
• mdl: MFCD00729046
• 分子量: 214.262
• InChiKey: CNHMFZIFLREWPF-UHFFFAOYSA-N

物化性质

• 熔点：
  74 °C
• 沸点：
  133 °C(Press: 13 Torr)
• 密度：
  1.0799 g/cm3(Temp: 14.6 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.818
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2918990090

SDS

Name:	3-(Methoxycarbonyl)-2 2 3-trimethylcyclopentane-1-carboxylic acid Material Safety Data Sheet
Synonym:
CAS:	306935-16-0

Section 1 - Chemical Product MSDS Name:3-(Methoxycarbonyl)-2 2 3-trimethylcyclopentane-1-carboxylic acid Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306935-16-0	3-(Methoxycarbonyl)-2,2,3-trimethylcyc	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. 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.

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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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 306935-16-0: Personal Protective Equipment Eyes: Not available.
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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 74 - 78 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: C11H18O4
Molecular Weight: 214

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306935-16-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(Methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 306935-16-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306935-16-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306935-16-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  三甲基一环戊烷-1,3-二甲酸-1-甲酯 在 五氯化磷 作用下， 生成 allo-Kamphersaeuremethylesteramid
  参考文献：
  名称：

  Noyes; Littleton, Journal of the American Chemical Society, 1913, vol. 35, p. 80

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 甲醇 、 sodium hydroxide 、 水 作用下， 生成 三甲基一环戊烷-1,3-二甲酸-1-甲酯
  参考文献：
  名称：

  Noyes; Littleton, Journal of the American Chemical Society, 1913, vol. 35, p. 80

  摘要：

  DOI：

文献信息

• [EN] INHIBITORS OF alpha 4 beta 1MEDIATED CELL ADHESION<br/>[FR] INHIBITEURS D'ADHERENCE CELLULAIRE INDUITE PAR alpha 4 beta 1
  申请人：TANABE SEIYAKU CO., LTD.

  公开号：WO1998058902A1

  公开（公告）日：1998-12-30

  (EN) The present invention relates to small molecules according to formula (I), which are potent inhibitors of $g(a)4$g(b)1 mediated adhesion to either VCAM or CS-1 and which can be used for treating or preventing $g(a)4$g(b)1 adhesion mediated conditions in a mammal such as a human.(FR) La présente invention concerne de petites molécules de la formule (I) qui sont des inhibiteurs puissants de l'adhérence induite par $g(a)4$g(b)1 soit à une molécule d'adhérence cellulaire vasculaire (VCAM) soit à un segment de raccord (CS-1). Ces petites molécules peuvent être utilisées pour traiter ou empêcher des troubles associés à l'adhérence induite par $g(a)4$g(b)1 chez un mammifère tel qu'un être humain.

  本发明涉及公式（I）所示的小分子，这些小分子是$g(a)4$g(b)1介导的与VCAM或CS-1的粘附的有效抑制剂，可用于治疗或预防哺乳动物（如人类）中的$g(a)4$g(b)1粘附介导的疾病。
• Inhibitors of alpha 4beta1 mediated cell adhesion
  申请人：Tanabe Seiyaku Co., Ltd.

  公开号：US20030130349A1

  公开（公告）日：2003-07-10

  The present invention relates to small molecules according to the formula [I]: 1 which are potent inhibitors of &agr; 4 &bgr; 1 mediated adhesion to either VCAM or CS-1 and which can be used for treating or preventing &agr; 4 &bgr; 1 adhesion mediated conditions in a mammal such as a human.

  本发明涉及公式[I]：1的小分子，它们是&agr;4&bgr;1介导的对VCAM或CS-1的粘附的强效抑制剂，可用于治疗或预防哺乳动物，例如人类的&agr;4&bgr;1粘附介导的疾病。
• NOVEL COMPOUNDS AS CANNABINOID RECEPTOR LIGANDS
  申请人：Carroll William A.

  公开号：US20090023789A1

  公开（公告）日：2009-01-22

  The present application relates to isothiazolylidene containing compounds of Formula (I) wherein R 1 , R 2 , R 3 , R 4 , and L are as defined in the specification, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及含有异噻唑烷基的化合物，其化学式为（I），其中R1、R2、R3、R4和L如规范中所定义，包括这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• Inhibitors of &agr;4&bgr;1 mediated cell adhesion
  申请人：Tanabe Seiyaku Co., Ltd.

  公开号：US06482849B1

  公开（公告）日：2002-11-19

  The present invention relates to small molecules according to the formula [I]: which are potent inhibitors of &agr;4&bgr;1 mediated adhesion to either VCAM or CS-1 and which can be used for treating or preventing &agr;4&bgr;1 adhesion mediated conditions in a mammal such as a human.

  本发明涉及一种小分子，其化学式为[I]，能够有效抑制α4β1介导的对VCAM或CS-1的粘附，可用于治疗或预防哺乳动物如人类中的α4β1粘附介导的疾病。
• Photooxygenation of the CN bond: a mild new method for oxidative CC cleavage
  作者：Nüket Öcal、Lovelle M. Yano、Ihsan Erden

  DOI：10.1016/s0040-4039(03)01639-3

  日期：2003.9

  Upon photooxygenation in the presence of base, alpha-oximinocarbonyl compounds undergo clean oxidative C-C cleavage giving rise to mixtures of esters and acids. The mechanism of these reactions involves some unusual peroxidic intermediates, including a 2,3,5-trioxapentanes. (C) 2003 Elsevier Ltd. All rights reserved.