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醋酸叔戊酯 | 625-16-1

中文名称
醋酸叔戊酯
中文别名
叔戊醇醋酸酯;乙酸叔戊酯
英文名称
tert-amyl acetate
英文别名
Essigsaeure-tert.-amylester;tert.-Amylacetat;tert-pentyl acetate;Essigsaeure-tert-pentylester;2-Acetoxy-2-methyl-butan;tert.-Pentyl-acetat;2-methylbutan-2-yl acetate
醋酸叔戊酯化学式
CAS
625-16-1
化学式
C7H14O2
mdl
MFCD00095144
分子量
130.187
InChiKey
JCCIFDCPHCKATH-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 物理描述:
    Tert-amyl acetate is a colorless to yellow watery liquid with a weak odor of bananas. Floats on water. Produces irritating vapor. (USCG, 1999)
  • 沸点:
    256.5 °F at 760 mm Hg (USCG, 1999)
  • 熔点:
    greater than -148 °F (USCG, 1999)
  • 闪点:
    79 °F (est) (USCG, 1999)
  • 密度:
    0.874 at 66.2 °F (USCG, 1999)
  • 自燃温度:
    715 °F (USCG, 1999)
  • 保留指数:
    793

计算性质

  • 辛醇/水分配系数(LogP):
    1.5
  • 重原子数:
    9
  • 可旋转键数:
    3
  • 环数:
    0.0
  • sp3杂化的碳原子比例:
    0.857
  • 拓扑面积:
    26.3
  • 氢给体数:
    0
  • 氢受体数:
    2

ADMET

毒理性
  • 副作用
神经毒素 - 急性溶剂综合征
Neurotoxin - Acute solvent syndrome
来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

  • 海关编码:
    2915390090

SDS

SDS:14615c58e688eba44185f0710310202e
查看
Version 1.0
Regulation (EC) No 1907/2006

1 - Product and Company Information

Product Name TERT-AMYL ACETATE - 50 MG

2 - Hazards Identification

SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
Flammable.

3 - Composition/Information on Ingredients

Product Name CAS # EC no Annex I
Index Number
TERT-AMYL ACETATE 625-16-1 None None
Molecular Weight 130,1800 AMU

4 - First Aid Measures

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.

5 - Fire Fighting Measures

EXTINGUISHING MEDIA
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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.

6 - Accidental Release Measures

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.

7 - Handling and Storage

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.

8 - Exposure Controls / Personal Protection

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
are appropriate use a full-face respirator with multi-purpose
combination (US) or type ABEK (EN 14387) respirator cartridges as
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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.

9 - Physical and Chemical Properties

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 N/A
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: 2,000
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

10 - Stability and Reactivity

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

11 - Toxicological Information

ROUTE OF EXPOSURE
Skin Contact: May cause skin irritation.
Skin Absorption: May be harmful if absorbed through the skin.
Eye Contact: May cause eye irritation.
Inhalation: Material may be irritating to mucous membranes and
upper respiratory tract. May be harmful if inhaled.
Ingestion: May be harmful if swallowed.

12 - Ecological Information

No data available.
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13 - Disposal Considerations

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.

14 - Transport Information

RID/ADR
UN#: 1104
Class: 3
PG: III
Proper Shipping Name: Amyl acetates
IMDG
UN#: 1104
Class: 3
PG: III
Proper Shipping Name: Amyl acetates
Marine Pollutant: No
Severe Marine Pollutant: No
IATA
UN#: 1104
Class: 3
PG: III
Proper Shipping Name: Amyl acetates
Inhalation Packing Group I: No

15 - Regulatory Information

CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
R-PHRASES: 10
Flammable.
S-PHRASES: 16
Keep away from sources of ignition - no smoking.
Caution: Substance not yet fully tested (EU).

16 - Other Information

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
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.
ALDRICH www.molbase.com
ALDRICH www.molbase.com


SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    参考文献:
    名称:
    KULA, PETR;CAP, LUBOMIR, ACTA UNIV. PALACK. OLOMUC. FAC. RERUM NATUR. CHEM., 88,(1987) N 26, 189-1+
    摘要:
    DOI:
  • 作为产物:
    描述:
    1,1-二甲基-2-丙烯基乙酸酯 在 palladium on activated charcoal 、 Lindlar's catalyst 、 乙醚 作用下, 生成 醋酸叔戊酯
    参考文献:
    名称:
    Nesmejanow et al., Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1949, p. 623,627136,138
    摘要:
    DOI:
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文献信息

  • [EN] BENZOTHIAZOLE COMPOUNDS AND THEIR PHARMACEUTICAL USE<br/>[FR] COMPOSÉS BENZOTHIAZOLES ET LEUR UTILISATION PHARMACEUTIQUE
    申请人:GILEAD SCIENCES INC
    公开号:WO2012145728A1
    公开(公告)日:2012-10-26
    The invention provides compounds of formula I: or a salt thereof as described herein. The invention also provides pharmaceutical compositions comprising a compound of formula I, processes for preparing compounds of formula I, intermediates useful for preparing compounds of formula I and therapeutic methods for treating the proliferation of the HIV virus, treating AIDS or delaying the onset of AIDS or ARC symptoms in a mammal using compounds of formula I.
    本发明提供了如下式I的化合物:或其描述的盐。本发明还提供了包含式I化合物的药物组合物,制备式I化合物的方法,用于制备式I化合物的有用中间体,以及使用式I化合物治疗HIV病毒的增殖、治疗艾滋病或延迟哺乳动物艾滋病或ARC症状发作的治疗方法。
  • Chemoselective Palladium-Catalyzed Oxidation of Vinyl Ether to Acetate Using Hydrogen Peroxide
    作者:Yoshihiro Kon、Shinji Tanaka、Takuya Nakashima、Kazuhiko Sato、Hiromichi Shimada
    DOI:10.1002/jccs.201400058
    日期:2014.7
    A practical and environmental‐friendly method was developed to convert vinyl ether into acetate by using a palladium complex with phosphine ligand and hydrogen peroxide. The only by‐product is water.
    通过使用具有膦配体和过氧化氢的钯配合物,开发了一种实用且环保的方法将乙烯基醚转化为乙酸酯。唯一的副产品是水。
  • [EN] INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] INHIBITEURS DE RÉPLICATION DU VIRUS D'IMMUNODÉFICIENCE HUMAINE
    申请人:BRISTOL MYERS SQUIBB CO
    公开号:WO2014028384A1
    公开(公告)日:2014-02-20
    The disclosure generally relates to compounds of formula (I), including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.
    该公开涉及到式(I)的化合物,包括用于治疗人类免疫缺陷病毒(HIV)感染的组合物和方法。该公开提供了HIV的新型抑制剂,包含这些化合物的药物组合物,以及使用这些化合物治疗HIV感染的方法。
  • [EN] THERAPEUTIC COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS THÉRAPEUTIQUES ET LEURS UTILISATIONS
    申请人:GENENTECH INC
    公开号:WO2016123391A1
    公开(公告)日:2016-08-04
    The present invention relates to compounds of formula (I): and to salts thereof, wherein R1-R6 have any of the values defined in the specification, and compositions and uses thereof. The compounds are useful as inhibitors of TAF1. Also included are pharmaceutical compositions comprising a compound of formula (I) or a pharmaceutically acceptable salt thereof, and methods of using such compounds and salts in the treatment of various TAF1-mediated disorders.
    本发明涉及式(I)的化合物及其盐,其中R1-R6具有规范中定义的任何值,以及其组合物和用途。这些化合物可用作TAF1的抑制剂。还包括包含式(I)的化合物或其药学上可接受的盐的药物组合物,以及在治疗各种TAF1介导的疾病中使用这些化合物和盐的方法。
  • Kinetics and mechanisms of nucleophilic displacement with heterocycles as leaving groups. 17. Solvolysis of 14-(primary alkyl)-5,6,8,9-tetrahydro-7-phenyldibenzo[c,h]acridiniums: rates, identification of products, activation parameters, and a general discussion of mechanism
    作者:Alan R. Katritzky、Zofia Dega-Szafran、Maria L. Lopez-Rodriguez、Roy W. King
    DOI:10.1021/ja00331a030
    日期:1984.9
    Determination des vitesses de solvolyse des composes du titre pour lesquels alkyl equivaut a methyl, ethyl, propyl, pentyl, octyl, isobutyl, neopentyl, phenethyl et methoxyethyl dans le methanol, l'ethanol, le pentanol, l'acide acetique et son derive trifluore
    Determination des vitesses de solvolyse des composes du titre pour lesquels烷基等价物a甲基、乙基、丙基、戊基、辛基、异丁基、新戊基、苯乙基和甲氧基乙基和甲醇、l'乙醇、le戊醇、l'acide acetique等衍生三氟
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
hnmr
mass
cnmr
ir
raman
  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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