3-氧代己二酸二乙酯 | 7149-59-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 中文名称: 3-氧代己二酸二乙酯
• 中文别名: 3-酮己二酸二乙酯
• 英文名称: diethyl 3-oxoadipate
• 英文别名: diethyl 3-oxohexanedioate
• CAS: 7149-59-9
• 化学式: C₁₀H₁₆O₅
• 分子量: 216.234
• InChiKey: ONRIYMIXCUUSNS-UHFFFAOYSA-N

物化性质

• 沸点：
  65-70 °C(Press: 1e-3 Torr)
• 密度：
  1.093±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿、乙酸乙酯

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  15
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2918300090
• 储存条件：
  -20°C，干燥

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
: Diethyl β-ketoadipate
Product name
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 7149-59-9

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi Irritant R36/37/38
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
Causes skin irritation.
Causes serious eye irritation.
May cause respiratory irritation.
Precautionary statement(s)
Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Safety data sheet available on request.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : 3-Oxohexanedioic acid diethyl ester
β-Ketoadipic acid diethyl ester
Formula : C10H16O5
Molecular Weight : 216,23 g/mol
CAS-No. : 7149-59-9
EC-No. : 230-479-3
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Diethyl 3-oxoadipate
Skin Irrit. 2; Eye Irrit. 2; STOT -
SE 3; H315, H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Diethyl 3-oxoadipate
Xi, R36/37/38 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Recommended storage temperature: -20 °C
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
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 a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Inhalation: no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
Xi Irritant
R36/37/38 Irritating to eyes, respiratory system and skin.
Further information
only.
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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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氧代己二酸二乙酯 在 ruthenium-carbon composite 、 氢气 作用下， 以 乙醇 为溶剂， 250.0 ℃ 、10.34 MPa 条件下， 反应 4.0h， 以90%的产率得到己二酸二乙酯
  参考文献：
  名称：

  ALTERNATIVE PATHWAYS TO ADIPIC ACID BY COMBINED FERMENTATION AND CATALYTIC METHODS

  摘要：

  揭示了利用生物途径和化学催化剂生产己二酸盐或己二酸的过程。顺己二酸可能是通向己二酸或其盐的反应途径中的底物。

  公开号：

  US20150225329A1
• 作为产物：
  描述：

  在 niobium pentachloride 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以82%的产率得到3-氧代己二酸二乙酯
  参考文献：
  名称：

  Niobium pentachloride-mediated novel homologation reactions using α-trialkylstannylmethyl-β-keto esters

  摘要：

  In the presence of niobium pentachloride (NbCl5), an alpha-trialkylstannylmethyl-beta-keto ester is homologated to the corresponding gamma-keto ester in good yield; the reaction mechanism is discussed.

  DOI：

  10.1039/cc9960002353

文献信息

• Heterocycles as nicotinic acid receptor agonists for the treatment of dyslipidemia
  申请人：Palani Anandan

  公开号：US20060264489A1

  公开（公告）日：2006-11-23

  A compound having the general structure of Formula (I): or a pharmaceutically acceptable salt, solvate, ester, or tautomer thereof, wherein: Q is selected from the group consisting of: and L is selected from the group consisting of: or a pharmaceutically acceptable salt, solvate, ester, or tautomer thereof, are useful in treating diseases, disorders, or conditions such as metabolic syndrome and dyslipidemia.

  具有通式（I）的一种化合物： 或其药学上可接受的盐、溶剂化合物、酯或互变异构体，其中： Q选自以下群组： 和 L选自以下群组： 或其药学上可接受的盐、溶剂化合物、酯或互变异构体，可用于治疗代谢综合征和血脂异常等疾病、疾患或症状。
• 呋喃香豆素类化合物及其在结核分枝杆菌检测中的用途
  申请人：清华大学

  公开号：CN112979732B

  公开（公告）日：2022-09-09

  本发明公开了一类可以对结核分枝杆菌单细胞进行标记的呋喃香豆素类化合物，该类化合物具有式I、式II或式III所示的结构，该类化合物可以通过荧光镜检实现临床结核疑似患者的有效、实时检测。
• Detecting <i>Mycobacterium Tuberculosis</i> using a nitrofuranyl calanolide–trehalose probe based on nitroreductase Rv2466c
  作者：Xueyuan Li、Pengfei Geng、Xiaoqiao Hong、Zhaogang Sun、Gang Liu

  DOI：10.1039/d1cc05187c

  日期：——

  NFC-Tre labels single cells of mycobacteria under various stress conditions, including nonreplicating BCG, intracellular BCG and Mtb within sputum samples from patients.

  NFC-Tre可以在各种压力条件下对分枝杆菌的单个细胞进行标记，包括非复制性BCG、细胞内BCG以及患者痰样本中的Mtb。
• Lipids and compositions for the delivery of therapeutics
  申请人：Manoharan Muthiah

  公开号：US09186325B2

  公开（公告）日：2015-11-17

  The present invention provides lipids that are advantageously used in lipid particles for the in vivo delivery of therapeutic agents to cells. In particular, the invention formula (I) provides lipids having the following structure XXXIII wherein: R1 and R2 are each independently for each occurrence optionally substituted C10-C30 alkyl, optionally substituted C10-C30 alkenyl, optionally substituted C10-C30 alkynyl, optionally substituted C10-C30 acyl, or -linker-ligand; R3 is H, optionally substituted C1-C10 alkyl, optionally substituted C2-C10 alkenyl, optionally substituted C2-C10 alkynyl, alky lhetro cycle, alkylphosphate, alkylphosphorothioate, alkylphosphorodithioate, alkylphosphonates, alkylamines, hydroxyalkyls, ω-aminoalkyls, ω-(substituted)aminoalkyls, ω-phosphoalkyls, ω-thiophosphoalkyls, optionally substituted polyethylene glycol (PEG, mw 100-40K), optionally substituted mPEG (mw 120-40K), heteroaryl, heterocycle, or linker-ligand; and E is C(O)O or OC(O).

  本发明提供了有利用于体内向细胞传递治疗剂的脂质颗粒中的脂质。具体而言，该发明的公式（I）提供了具有以下结构XXXIII的脂质，其中：R1和R2分别独立地为每次出现的情况下，可以是选择性取代的C10-C30烷基，选择性取代的C10-C30烯基，选择性取代的C10-C30炔基，选择性取代的C10-C30酰基，或-连接-配体；R3为H，可以是选择性取代的C1-C10烷基，选择性取代的C2-C10烯基，选择性取代的C2-C10炔基，烷基杂环，烷基磷酸酯，烷基磷硫酸酯，烷基磷二硫酸酯，烷基磷酸酯，烷基胺，羟基烷基，ω-氨基烷基，ω-(取代)氨基烷基，ω-磷酰基烷基，ω-硫代磷酰基烷基，选择性取代的聚乙二醇（PEG，分子量100-40K），选择性取代的mPEG（分子量120-40K），杂环芳基，杂环，或连接-配体；E为C(O)O或OC(O)。
• PYRIMIDINE COMPOUNDS CONTAINING ACIDIC GROUPS
  申请人：Apros Therapeutics, Inc.

  公开号：US20180155298A1

  公开（公告）日：2018-06-07

  The present disclosure relates to a class of pyrimidine derivatives having immunomodulating properties that act via TLR7 which are useful in the treatment of viral infections and cancers.

  本公开涉及一类具有免疫调节性质的嘧啶衍生物，通过TLR7发挥作用，对治疗病毒感染和癌症有用。