三甲基乙酸钠水合物 | 143174-36-1

• 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: 三甲基乙酸钠水合物
• 中文别名: 三甲基醋酸钠水合物；特戊酸钠水合物
• 英文名称: sodium trimethylacetate hydrate
• 英文别名: sodium trimethylacetate monohydrate；NaO2CBu-t*H2O；sodium;2,2-dimethylpropanoate;hydrate
• CAS: 143174-36-1
• 化学式: C₅H₉O₂*H₂O*Na
• 分子量: 142.13
• InChiKey: OXKVPNMBQUHJHF-UHFFFAOYSA-M

物化性质

• 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)：
  -4.04
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  41.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 海关编码：
  2915900090
• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Name:	Sodium Pivalate Hydrate 99% Material Safety Data Sheet
Synonym:	Sodium Trimethylacetate Hydrate
CAS:	143174-36-1

Section 1 - Chemical Product MSDS Name:Sodium Pivalate Hydrate 99% Material Safety Data Sheet
Synonym:Sodium Trimethylacetate Hydrate

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
143174-36-1	Sodium Pivalate Hydrate	99%	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.
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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. 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 tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

---

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# 143174-36-1: 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: Powder
Color: Not available.
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:
Molecular Formula: C5H9O2Na.xH2O
Molecular Weight: 124.13

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Incompatible materials, dust generation.
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# 143174-36-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Sodium Pivalate Hydrate - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
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# 143174-36-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 143174-36-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 143174-36-1 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  ((tris(2-pyridylmethyl)amine)Cr(OH)2Cr(tris(2-pyridylmethyl)amine))(ClO4)4*4H2O 、 三甲基乙酸钠水合物 以 乙腈 为溶剂， 以51%的产率得到{(tris(2-pyridylmethyl)amine)Cr(μ-O)(μ-C(CH3)3CO2)Cr(tris(2-pyridylmethyl)amine)}(ClO4)3*2H2O
  参考文献：
  名称：

  取代基对（μ-氧代）（μ-羧基）双{三（2-吡啶基甲基）胺铬（III）}二聚体物理性质的影响

  摘要：

  摘要为了证明羧酸酯取代基对[（tmpa）Cr（μ-O）（μ-RCO 2）Cr（tmpa）] 3+二聚体物理性质的影响，电子光谱，Cr（III，IV / III ，III）报告了R = CH 2 Cl，CHCl 2，C（CH 3）3，C（C 6 H 5）3，1-金刚烷基的半波还原电位，μ-OH-电离常数和反铁磁耦合常数。和Ph-4-X（X ＝ NMe 2，OH，OCH 3，CH 3，CF 3，F，Cl，CN，NO 2）；tmpa ＝三（2-吡啶基甲基）胺。在[（tmpa）Cr（μ-O）（μ-4-X-PhCO2）Cr（tmpa）] 3+二聚体中，桥接苯并氨基对位取代基的诱导作用有效地传递至μ-O2-基团。E 1/2 Cr（III，IV / III，III）和p K a（Cr（μ-OH）Cr）之间的线性自由能关系表明，桥联羰基之间的协同作用程度很高，关于对Cr（III）中心的π捐赠的互补桥联和非

  DOI：

  10.1016/s0020-1693(00)87536-2
• 作为试剂：
  描述：

  2-甲基吲哚-3-甲醛 在 dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer 、 三甲基乙酸钠水合物 、 sodium acetate 、 sodium hydride 、 双三氟甲烷磺酰亚胺银盐 作用下， 以 四氢呋喃 、 乙醇 、 水 、 1,2-二氯乙烷 、 mineral oil 为溶剂， 反应 16.02h， 生成 3-benzyl-2-methyl-3H-pyrrolo[2,3-c]acridine-1-carbonitrile
  参考文献：
  名称：

  Rh（iii）催化的串联吲哚C4芳基化/蒽环化：吲哚喹啉的获取及其在光物理研究中的应用。

  摘要：

  开发了一种有效的Rh（iii）催化的直接策略，用于吲哚衍生物与蒽的串联C4芳基化/环化反应，以提供吲哚喹啉部分。该方法简单易行，具有区域选择性和功能基团耐受性。机理研究表明，新安装的氮杂环在O保护的醛肟向其氰基衍生物的转化中起着重要作用。进行了研究以探索获得的吲哚喹啉衍生物的有希望的光物理性质。

  DOI：

  10.1039/c9cc08372c

文献信息

• Mn₄, Mn₆, and Mn₁₁ Clusters from the Use of Bulky Diphenyl(pyridine-2-yl)methanol
  作者：Taketo Taguchi、Matthew R. Daniels、Khalil A. Abboud、George Christou

  DOI：10.1021/ic901306k

  日期：2009.10.5

  of a dphmp− chelate; complex 2 possesses a [Mn6(μ4-O)2(μ3-O)2(μ3-OMe)2]8+ (6MnIII) core with a face-sharing double cubane topology; and complex 3 (MnII, 10MnIII) possesses a [Mn4(μ4-O)3(μ3-OMe)]5+ cubane unit, attached on one side to a MnII atom by a μ4-O atom and alkoxide groups, and on the other side to a [Mn5(μ4-O)(μ3-O)3(μ3-OMe)(μ-OR)3]3+ unit consisting of three face-sharing defective cubanes linked

  报道了三个新的Mn簇的合成，晶体结构和磁化学特征[Mn 4 O 2（O 2 CBu t）5（dphmp）3 ]（1），[Mn 6 O 4（OMe）2（O 2 CPh） ）4（dphmp）4 ]（2）和[Mn 11 O 7（OMe）7（O 2 CPh）7（dphmp）4（MeOH）2 ]（3）。它们是使用二苯基（吡啶-2-基）甲醇（dphmpH）获得的，二苯基（吡啶-2-基）甲醇是以前在Mn化学中常用的2-（羟甲基）吡啶（hmpH）试剂的较大体积版本。dphmpH与的MnCl反应2 ·4H 2 O和NaO等2 CBU吨的MeCN / MeOH中（30毫升，5:1 V / V）导致四核配合物的分离1，而用的NaO的类似反应2器CPh得到六核复杂2。当在后一反应中的5：1溶剂比例更改为1:29时，分离出的产物现在是未癸核络合物3。配合物1 - 3都具有罕见或前所未有的Mn X拓扑结构：复杂1具有一个[锰4（μ
• New Series of Triply Bridged Dinuclear Cu(II) Compounds: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Study
  作者：Nanthawat Wannarit、Khatcharin Siriwong、Narongsak Chaichit、Sujittra Youngme、Ramon Costa、Ibério de P. R. Moreira、Francesc Illas

  DOI：10.1021/ic200992z

  日期：2011.11.7

  Five new triply bridged dinuclear Cu(II) compounds have been synthesized, and their magnetic properties have been measured and characterized. The magnetic coupling constants (J) of these compounds plus a previously structurally characterized compound of the same type have been derived by appropriate fitting of the experimentally measured molar susceptibility variation with the temperature. Two of the

  已经合成了五种新的三桥联双核Cu（II）化合物，并对其磁性能进行了测量和表征。通过适当地拟合实验测得的摩尔磁化率随温度的变化，已经得出了这些化合物加上相同类型的先前结构表征的化合物的磁耦合常数（J）。其中两个化合物是铁磁耦合的，三个化合物是反铁磁耦合的，其J值在[+150，-40] cm –1中范围。确认了结构集合体Addison参数作为定性磁结构相关性的有效性。磁相互作用的起源和磁耦合的幅度已通过基于密度泛函理论的计算方法进行了分析，并使用了各种最新的交流相关电势。结果表明，对于该家族以及一系列先前报道的杂三桥联双核Cu（II）化合物，尤其是铁磁系统，远程分离的LC-ωPBE提供了与实验的总体最佳一致性。
• Mn₇ and Mn₁₂ Clusters From Use of 2-(Pyridine-2-yl)propan-2-ol: A New Half-Integer Single-Molecule Magnet
  作者：Taketo Taguchi、Wolfgang Wernsdorfer、Khalil A. Abboud、George Christou

  DOI：10.1021/ic901741n

  日期：2010.1.4

  reaction with Mn(O2CPh)2 gave dodecanuclear complex 2. Complexes 1 and 2 are both mixed-valent and are of unprecedented structural types. Complex 1 (MnII, 6MnIII) can be described as the fusion of butterfly-like [Mn4(μ3-O)2] and tetrahedral [Mn4(μ4-O)] units by the sharing of a common Mn atom. Complex 2 (3MnII, 9MnIII) possesses a central [Mn4O6] face-sharing incomplete dicubane, on either side of which

  报告了两个新的Mn团簇[Mn 7 O 3（OH）3（O 2 CBu t）7（dmhmp）4 ]（1）和[Mn 12 O 7（OH）的合成，晶体结构和磁化学特征。（OMe）2（O 2 CPh）12（dmhmp）4（H 2 O）]（2）。它们是通过使用2-（吡啶-2-基）丙-2-醇（dmhmpH）获得的，后者是以前在Mn化学中常用的2-（羟甲基）吡啶（hmpH）试剂的较大体积版本。dmhmpH与MnCl 2的反应·在MeCN / MeOH中的·4H 2 O和NaO 2 CBu t生成了七核配合物1，而与Mn（O 2 CPh）2的类似反应生成了十二核配合物2。配合物1和2都是混合价的，并且具有前所未有的结构类型。复杂1（锰II，600万III）可以被描述为融合蝴蝶状[锰4（μ 3 -O）2 ]和四面体[锰4（μ 4 -O）]单元由共同的Mn的共享原子。复杂的2（3Mn形状记忆II，9Mn III）具有一个中央[锰4
• Facile carboxylate ligand variation of heterotrimetallic 12-metallacrown-4 complexes
  作者：Jordan R. Travis、Matthias Zeller、Curtis M. Zaleski

  DOI：10.1016/j.poly.2015.09.006

  日期：2016.8

  Single crystal X-ray structures are presented for three 12-metallacrown-4 complexes, (ErNa)-Na-III(L)(4)[11-MCMn(N)shiIII-4], where L is trimethylacetate (OTMA), benzoate (OBen), or salicylate (OSal), MC is metallacrown, and shi(3-) is salicylhydroximate: (ErNa)-Na-III(OTMA)(4)[12-MCMn(N)shiIII-4](H2O)(3.73) (DMF)(027.)7.45DMF.1.47H(2)O, 1, (ErNa)-Na-III(OBen)(4)[12-MCMn(N)shiIII-3]](H2O)(4).4DMF.0.87H(2)O, 2, and (ErNa)-Na-III (OSal)(4)[12-MCMn(N)shiIII-4](H2O)(3.54)(DMF)(0.73).4DMF.0.24H(2)O, 3, where DMF is N,N-dimethylformamide. Compounds 1-3 demonstrate the facile ligand variation of a self-assembled supramolecular coordination complex containing three different metal types. In all three structures, the monoanion carboxylate ligands serve as bridges between the central Er-III ion and the ring Mn-III ions. The structures of 1-3 are all domed towards the side of the central Na+ ion, and the 12-MC-4 frameworks of 1-3 are very similar regardless of the monoanion carboxylate bridge, as the metallacrown cavity radii of 1-3 are 0.55 angstrom, 0.54 angstrom, and 0.55 angstrom, respectively. In addition, the cross cavity measurements indicate that the metallacrown frameworks are not significantly altered by the presence of different monoanion carboxylate ligands as the Mn-III-Mn-Ill cross cavity distances for 1-3 are 6.52 angstrom, 6.51 angstrom, and 6.49 angstrom, respectively, and the oxime oxygen-oxime oxygen cross cavity distances for 1-3 are 3.71 angstrom, 3.68 angstrom, and 3.69 angstrom, respectively. The conservation of the 12-MC-4 framework among the different structures will be important when assessing the physical and chemical properties of this class of molecules. (C) 2015 Elsevier Ltd. All rights reserved.
• Covalently Linked Dimers of Clusters: Loop- and Dumbbell-Shaped Mn₂₄and Mn₂₆Single-Molecule Magnets
  作者：Theocharis C. Stamatatos、Khalil A. Abboud、Wolfgang Wernsdorfer、George Christou

  DOI：10.1002/anie.200801393

  日期：2008.8.18