乙酸-3-甲基-3-丁烯-1-醇酯 | 5205-07-2

• 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: 乙酸-3-甲基-3-丁烯-1-醇酯
• 中文别名: 乙酸异戊烯酯；3-甲基-3-丁烯-1-醇乙酸酯；3-甲基-3-丁烯醇乙酸酯
• 英文名称: 3-methyl-3-buten-1-yl acetate
• 英文别名: 3-methyl-but-3-en-1-yl acetate；3-methyl-3-buten-1-ol acetate；isoprenyl acetate；isopentenyl acetate；3-methyl-3-butenyl acetate；3-methylbut-3-enyl acetate；Isopenteylacetat
• CAS: 5205-07-2
• 化学式: C₇H₁₂O₂
• 分子量: 128.171
• InChiKey: OCUAPVNNQFAQSM-UHFFFAOYSA-N

物化性质

• 沸点：
  164.85℃ at 101.3kPa
• 密度：
  0.9104 g/cm3
• LogP：
  2.1 at 35℃ and pH7
• 物理描述：
  Clear colourless to slightly yellow liquid; fruity aroma
• 溶解度：
  insoluble in water; soluble in organic solvents
• 折光率：
  1.418-1.426
• 保留指数：
  856;861;871;862;864

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

SDS

Version 1.1
Regulation (EC) No 1907/2006

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1 - Product and Company Information

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Product Name 3-METHYL-3-BUTEN-1-YL ACETATE - 50 MG

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2 - Hazards Identification

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SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
Flammable.

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3 - Composition/Information on Ingredients

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Product Name CAS # EC no Annex I
Index Number
3-METHYL-3-BUTEN-1-YL ACETATE 5205-07-2 225-996-6 None
Formula C7H12O2
Molecular Weight 128,1710 AMU
Synonyms 3-Buten-1-ol, 3-methyl-, acetate

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4 - First Aid Measures

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AFTER INHALATION
If inhaled, remove to fresh air. If not breathing give
artificial respiration. If breathing is difficult, give oxygen.
AFTER SKIN CONTACT
In case of skin contact, flush with copious amounts of water for
at least 15 minutes. Remove contaminated clothing and shoes.
Call a physician.
AFTER EYE CONTACT
In case of contact with eyes, flush with copious amounts of
water for at least 15 minutes. Assure adequate flushing by
separating the eyelids with fingers. Call a physician.
AFTER INGESTION
If swallowed, wash out mouth with water provided person is
conscious. Call a physician immediately.

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5 - Fire Fighting Measures
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EXTINGUISHING MEDIA
Suitable: For small (incipient) fires, use media such as
"alcohol" foam, dry chemical, or carbon dioxide. For large
fires, apply water from as far as possible. Use very large
quantities (flooding) of water applied as a mist or spray; solid
streams of water may be ineffective. Cool all affected
containers with flooding quantities of water.
SPECIAL RISKS
Specific Hazard(s): Flammable liquid. Emits toxic fumes under
fire conditions.
Explosion Hazards: Vapor may travel considerable distance to
source of ignition and flash back. Container explosion may occur
under fire conditions.
SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
Wear self-contained breathing apparatus and protective clothing
to prevent contact with skin and eyes.

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6 - Accidental Release Measures

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PERSONAL PRECAUTION PROCEDURES TO BE FOLLOWED IN CASE OF LEAK OR SPILL
Evacuate area. Shut off all sources of ignition. Use nonsparking
tools.
PROCEDURE(S) OF PERSONAL PRECAUTION(S)
Wear self-contained breathing apparatus, rubber boots, and heavy
rubber gloves.
METHODS FOR CLEANING UP
Cover with dry-lime, sand, or soda ash. Place in covered
containers using non-sparking tools and transport outdoors.
Ventilate area and wash spill site after material pickup is
complete.

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7 - Handling and Storage

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HANDLING
Directions for Safe Handling: Avoid contact with eyes, skin, and
clothing. Do not breathe vapor. Avoid prolonged or repeated
exposure.
STORAGE
Conditions of Storage: Keep container closed. Keep away from
heat, sparks, and open flame.

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8 - Exposure Controls / Personal Protection

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ENGINEERING CONTROLS
Safety shower and eye bath. Use nonsparking tools. Mechanical
exhaust required.
GENERAL HYGIENE MEASURES
Wash thoroughly after handling.
PERSONAL PROTECTIVE EQUIPMENT
Respiratory Protection: Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US)
or CEN (EU). Where risk assessment shows air-purifying respirators
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are appropriate use a full-face respirator with multi-purpose
combination (US) or type ABEK (EN 14387) respirator cartridges as
a backup to engineering controls. If the respirator is the sole
means of protection, use a full-face supplied air respirator.
Hand Protection: Compatible chemical-resistant gloves.
Eye Protection: Chemical safety goggles.

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9 - Physical and Chemical Properties

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Appearance Physical State: Liquid
Property Value At Temperature or Pressure
pH N/A
BP/BP Range N/A
MP/MP Range N/A
Flash Point < 25,000 °C
Flammability N/A
Autoignition Temp N/A
Oxidizing Properties N/A
Explosive Properties N/A
Explosion Limits N/A
Vapor Pressure N/A
Partition Coefficient Log Kow: 2,120
Viscosity N/A
Vapor Density N/A
Saturated Vapor Conc. N/A
Evaporation Rate N/A
Bulk Density N/A
Decomposition Temp. N/A
Solvent Content N/A
Water Content N/A
Surface Tension N/A
Conductivity N/A
Miscellaneous Data N/A
Solubility N/A

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10 - Stability and Reactivity

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STABILITY
Stable: Stable.
Materials to Avoid: Strong oxidizing agents.
HAZARDOUS DECOMPOSITION PRODUCTS
Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide.
HAZARDOUS POLYMERIZATION
Hazardous Polymerization: Will not occur

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11 - Toxicological Information

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ACUTE TOXICITY
LD50
Oral
Rat
> 10.000, mg/kg
ROUTE OF EXPOSURE
Skin Contact: May cause skin irritation.
Skin Absorption: May be harmful if absorbed through the skin.
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Eye Contact: May cause eye irritation.
Inhalation: May be harmful if inhaled. Material may be
irritating to mucous membranes and upper respiratory tract.
Ingestion: May be harmful if swallowed.

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12 - Ecological Information

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No data available.

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13 - Disposal Considerations

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SUBSTANCE DISPOSAL
Contact a licensed professional waste disposal service to dispose
of this material. Burn in a chemical incinerator equipped with an
afterburner and scrubber but exert extra care in igniting as this
material is highly flammable. Observe all federal, state, and
local environmental regulations.

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14 - Transport Information

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RID/ADR
UN#: 1993
Class: 3
PG: III
Kemmler Number: 30
Proper Shipping Name: Flammable liquid, n.o.s.
IMDG
UN#: 1993
Class: 3
PG: III
Proper Shipping Name: Flammable liquid, n.o.s.
Marine Pollutant: No
Severe Marine Pollutant: No
Technical Name: Required
IATA
UN#: 1993
Class: 3
PG: III
Proper Shipping Name: Flammable liquid, n.o.s.
Inhalation Packing Group I: No
Technical Name: Required

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15 - Regulatory Information

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CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
R-PHRASES: 10
Flammable.
S-PHRASES: 16
Keep away from sources of ignition - no smoking.

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16 - Other Information

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WARRANTY
The above information is believed to be correct but does not
purport to be all inclusive and shall be used only as a guide. The
information in this document is based on the present state of our
knowledge and is applicable to the product with regard to
appropriate safety precautions. It does not represent any
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guarantee of the properties of the product. Inc.,
shall not be held liable for any damage resulting from handling or
from contact with the above product. See reverse side of invoice
or packing slip for additional terms and conditions of sale.
Copyright 2010 Co. License granted to make
unlimitedpaper copies for internal use only.
DISCLAIMER
For R&D use only. Not for drug, household or other uses.
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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  乙酸-3-甲基-3-丁烯-1-醇酯 生成 天然橡胶
  参考文献：
  名称：

  The Thermal Isobutylene-Formaldehyde Condensation¹

  摘要：

  DOI：

  10.1021/ja01606a024
• 作为产物：
  描述：

  2-甲基丁烷-1,3-二醇 在 盐酸 、 potassium hydrogensulfate 、 乙醚 作用下， 生成 乙酸-3-甲基-3-丁烯-1-醇酯
  参考文献：
  名称：

  Ostromysslenski, Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1915, vol. 47, p. 1982

  摘要：

  DOI：
• 作为试剂：
  描述：

  香叶醇 在 乙酸-3-甲基-3-丁烯-1-醇酯 作用下， 生成 trans-1,1,5-trimethyloct-4-en-1,7-diol 、 松油醇
  参考文献：
  名称：

  Babin, Didier; Fourneron, Jean-Dominique; Julia, Marc, Bulletin de la Societe Chimique de France, 1980, vol. 2, # 11-12, p. 588 - 600

  摘要：

  DOI：

文献信息

• Intermolecular Phosphite-Mediated Radical Desulfurative Alkene Alkylation Using Thiols
  作者：John M. Lopp、Valerie A. Schmidt

  DOI：10.1021/acs.orglett.9b03018

  日期：2019.10.4

  report herein the development of a S atom transfer process using triethyl phosphite as the S atom acceptor that allows thiols to serve as precursors of C-centered radicals. A range of functionalized and electronically unbiased alkenes including those containing common heteroatom-based functional groups readily participate in this reductive coupling. This process is driven by the exchange of relatively

  我们在此报告使用亚磷酸三乙酯作为S原子受体的S原子转移过程的发展，该过程允许硫醇充当C中心自由基的前体。包括含有常见的基于杂原子的官能团的烯烃在内的一系列官能化的和电子无偏的烯烃很容易参与该还原偶联。此过程是由相对较弱的脂肪族硫醇的S–H和C–S键交换为所形成产物的C–H，C–C和S–P键所驱动。
• Nucleophilic Substitutions and Radical Reactions of Phenylazocarboxylates
  作者：Hannelore Jasch、Sarah B. Höfling、Markus R. Heinrich

  DOI：10.1021/jo202406k

  日期：2012.2.3

  Nucleophilic substitutions of the benzene ring proceed with aromatic amines and alcohols under mild conditions. The attack of aliphatic amines may be directed to the aromatic core as well as to the carbonyl unit leading to azocarboxamides. The benzene ring can further be modified through radical reactions, in which the tert-butyloxycarbonylazo group enables the generation of aryl radicals at either elevated

  苯基偶氮羧酸叔丁酯是合成有机化学的多功能构建基块。苯环的亲核取代是在温和条件下用芳族胺和醇进行的。脂族胺的攻击可以直接针对芳族核以及导致偶氮羧酰胺的羰基单元。苯环可通过自由基反应进一步改性，其中叔丁氧基羰基偶氮基团能够在升高的温度或在酸性条件下生成芳基。自由基反应包括氧合，卤化，碳卤化，碳羟基化和芳基-芳基偶联。
• Base-Induced Radical Carboamination of Nonactivated Alkenes with Aryldiazonium Salts
  作者：Stephanie Kindt、Karina Wicht、Markus R. Heinrich

  DOI：10.1021/acs.orglett.5b03143

  日期：2015.12.18

  transition-metal-free version of the Meerwein arylation has been developed. The key feature of this carboamination-type reaction is the slow base-controlled generation of aryl radicals from aryldiazonium tetrafluoroborates, so that a sufficient quantity of diazonium ions remains to enable efficient trapping of the alkyl radical adduct resulting from aryl radical addition to the alkene. Under strongly

  已经开发了Meerwein芳基化的新的无过渡金属版本。该碳氨化型反应的关键特征是从芳基重氮四氟硼酸盐缓慢地受控地控制芳基的生成，因此剩余足够量的重氮离子，从而能够有效捕集由于芳基加成到烯烃中而产生的烷基自由基加合物。在强碱性条件下，重氮酸酐可能会取代以氮为中心的自由基清除剂。
• Predicted Incorporation of Non-native Substrates by a Polyketide Synthase Yields Bioactive Natural Product Derivatives
  作者：Kenny Bravo-Rodriguez、Ahmed F. Ismail-Ali、Stephan Klopries、Susanna Kushnir、Shehab Ismail、Eyad K. Fansa、Alfred Wittinghofer、Frank Schulz、Elsa Sanchez-Garcia

  DOI：10.1002/cbic.201402206

  日期：2014.9.5

  PKS analysis: Which substrate is incorporated, how does it happen and what is produced? Computational modeling of the fifth acyltransferase domain of a polyketide synthase predicts that the enzyme incorporates non‐native building blocks into the polyether ionophore monensin to give natural product derivatives with biological activity.

  PKS分析：掺入了哪种底物，如何发生以及产生了什么？聚酮化合物合酶的第五个酰基转移酶结构域的计算模型预测该酶将非天然结构单元整合到聚醚离子载体莫能菌素中，从而获得具有生物学活性的天然产物衍生物。
• Intermolecular Carboamination of Unactivated Alkenes
  作者：Yu Zhang、Haidong Liu、Luning Tang、Hai-Jun Tang、Lu Wang、Chuan Zhu、Chao Feng

  DOI：10.1021/jacs.8b07023

  日期：2018.8.29

  Herein, we report the first example of group transfer radical addition of O-vinylhydroxylamine derivatives onto unactivated alkenes. By utilizing O-vinylhydroxylamine derivatives as both the N- and C-donors, this reaction enables intermolecular carboamination of unactivated alkenes in an atom economical fashion. As the process is initiated through N-radical addition followed by C-transfer, linear carboamination

  在此，我们报告了第一个将 O-乙烯基羟胺衍生物基团转移自由基加成到未活化烯烃上的例子。通过使用 O-乙烯基羟胺衍生物作为 N 和 C 供体，该反应能够以原子经济的方式对未活化的烯烃进行分子间碳胺化。由于该过程是通过 N-自由基加成和 C-转移引发的，因此提供了线性碳胺化产物。这与烯烃的经典自由基碳官能化不同，后者通常有利于支链产物，因为它是由 C-自由基加成引发的。