Β-氧代-3-呋喃丙酸乙酯 | 36878-91-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: Β-氧代-3-呋喃丙酸乙酯
• 中文别名: b-氧代-3-呋喃丙酸乙酯；β-氧代-3-呋喃丙酸乙酯；3-氧代-3-(3-呋喃基)丙酸乙酯
• 英文名称: Ethyl β-oxo-3-furanpropionate
• 英文别名: ethyl 3-(furan-3-yl)-3-oxopropanoate；ethyl 3-(3-furyl)-3-oxopropanoate；ethyl 3-oxo-3-(furan-3-yl)propionate
• CAS: 36878-91-8
• 化学式: C₉H₁₀O₄
• mdl: MFCD00011566
• 分子量: 182.176
• InChiKey: OVPIQFGJQAQWAJ-UHFFFAOYSA-N

物化性质

• 沸点：
  113-116 °C/4 mmHg (lit.)
• 密度：
  1.153 g/mL at 25 °C (lit.)
• 闪点：
  >230 °F

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  56.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2932190090
• 储存条件：
  存于室温干燥处，密封保存。

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
: Ethyl β-oxo-3-furanpropionate
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. : 36878-91-8
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
Other hazards - none

---

SECTION 3: Composition/information on ingredients
Substances
Formula : C9H10O4
Molecular Weight : 182,17 g/mol
CAS-No. : 36878-91-8
No components need to be disclosed according to the applicable regulations.

---

SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
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

---

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

---

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

---

SECTION 7: Handling and storage
Precautions for safe handling
Normal measures for preventive fire protection.
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.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

---

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
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
Respiratory protection not required. For nuisance exposures use type OV/AG (US) or type ABEK
(EU EN 14387) respirator cartridges. 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.

---

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 113 - 116 °C at 5 hPa - lit.
boiling range
g) Flash point > 113,00 °C - closed cup
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 1,153 g/mL at 25 °C
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

---

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

---

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
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
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available

---

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

---

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.

---

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

---

---

SECTION 15 - REGULATORY INFORMATION
N/A

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  Β-氧代-3-呋喃丙酸乙酯 以70%的产率得到
  参考文献：
  名称：

  Pickersgill I. Fraser, Marchington Allan P., Rayner Christopher M., J. Chem. Soc. Chem. Commun, (1994) N 22, S 2597-2598

  摘要：

  DOI：
• 作为产物：
  描述：

  3-糠酸 在 硫酸 、 sodium 作用下， 生成 Β-氧代-3-呋喃丙酸乙酯
  参考文献：
  名称：

  735.（±）-ipomeamarone [（±）-ngaione]及其空间异构体的合成

  摘要：

  DOI：

  10.1039/jr9580003667

文献信息

• [EN] AGENT FOR PREVENTING OR TREATING NEUROPATHY<br/>[FR] AGENT POUR LA PRÉVENTION OU LE TRAITEMENT DE NEUROPATHIE
  申请人：TAKEDA CHEMICAL INDUSTRIES LTD

  公开号：WO2004039365A1

  公开（公告）日：2004-05-13

  The present invention provides an agent for preventing or treating neuropathy having superior action and low toxicity. This agent comprises a compound represented by the formula:wherein ring A is a 5-membered aromatic heterocycle containing 2 or more nitrogen atoms, which may further have substituent(s);B is an optionally substituted hydrocarbon group or an optionally substituted heterocyclic group;X is a divalent acyclic hydrocarbon group;Z is -O-, -S-, -NR2-, -CONR2- or -NR2CO- (R2 is a hydrogen atom or an optionally substituted alkyl group);Y is a bond or a divalent acyclic hydrocarbon group;R1 is an optionally substituted cyclic group, an optionally substituted amino group or an optionally substituted acyl group, provided that when the 5-membered aromatic heterocycle represented by ring A is imidazole, then Z should not be -O-, or a salt thereof.

  本发明提供了一种具有优越作用和低毒性的预防或治疗神经病的药剂。该药剂包括一个由以下式表示的化合物：其中环A是含有2个或更多氮原子的5元芳香杂环，可能进一步具有取代基；B是一个可选择取代的碳氢基团或可选择取代的杂环基团；X是二价的无环碳氢基团；Z是-O-，-S-，-NR2-，-CONR2-或-NR2CO-（R2是氢原子或可选择取代的烷基基团）；Y是键或二价的无环碳氢基团；R1是可选择取代的环基团，可选择取代的氨基团或可选择取代的酰基团，但当环A表示的5元芳香杂环是咪唑时，Z不应为-O-，或其盐。
• AZOLE INHIBITORS OF CYTOKINE PRODUCTION
  申请人：——

  公开号：US20010044445A1

  公开（公告）日：2001-11-22

  Compounds having the formula 1 are useful for treating diseases that are prevented by or ameliorated with Interleukin-2, Interleukin-4, or Interleukin-5 production inhibitors.

  具有以下化学式的化合物对于治疗由白细胞介素-2、白细胞介素-4或白细胞介素-5产生抑制剂预防或改善的疾病是有用的。
• Selective alkylation of β-ketoester enolates using O-methyl aminosulfoxonium salts; the first example of C-alkylation using sulfoxonium salt electrophiles
  作者：I. Fraser Pickersgill、Allan P. Marchington、Christopher M. Rayner

  DOI：10.1039/c39940002597

  日期：——

  The alkylation of β-ketoester enolates with O-methyl aminosulfoxonium tetraphenylborate salts is reported; good to excellent selectivity for C-vs. O-alkylation is observed, and is found to be dependent on the nature of the β-ketoester, solvent, metal counterion and aminosulfoxonium salt.

  据报道，β-酮酸酯烯酸酯与O-甲基氨基ulf四苯基硼酸盐发生烷基化。观察到对C-与O-烷基化具有良好的至优异的选择性，并且发现其取决于β-酮酸酯，溶剂，金属抗衡离子和氨基s盐的性质。
• Regioselective Synthesis of Dihydrothiophenes and Thiophenes via the Rhodium-Catalyzed Transannulation of 1,2,3-Thiadiazoles with Alkenes
  作者：Jeong-Yu Son、Jonghye Kim、Sang Hoon Han、Sung Hong Kim、Phil Ho Lee

  DOI：10.1021/acs.orglett.6b02805

  日期：2016.10.21

  regioselective synthesis of a wide range of dihydrothiophenes was developed from the rhodium-catalyzed transannulation of 1,2,3-thiadiazoles with aliphatic, aromatic, and heteroaromatic alkenes. Tandem rhodium-catalyzed transannulation of 1,2,3-thiadiazoles with alkenes followed by 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) oxidation was also demonstrated for the one-pot regioselective synthesis of various

  从铑催化的1,2,3-噻二唑与脂族，芳族和杂芳族烯烃的环转移反应发展了一种范围广泛的二氢噻吩区域选择性合成的方法。还证明了用铑对烯烃进行1,2,3-噻二唑与化合物的串联铑催化转环，然后进行2,3-二氯-5,6-二氰基-1,4-苯醌（DDQ）氧化，可用于多种反应物的一锅区域选择性合成。噻吩。本方法的优点包括广泛的底物范围，广泛的官能团相容性和高区域选择性。
• NOVEL CARBAMOYLOXY ARYLALKANOYL ARYLPIPERAZINE COMPOUND, PHARMACEUTICAL COMPOSITIONS COMPRISING THE COMPOUND AND METHOD FOR TREATING PAIN, ANXIETY AND DEPRESSION BY ADMINISTERING THE COMPOUND
  申请人：Kwak Byong Sung

  公开号：US20110195963A1

  公开（公告）日：2011-08-11

  There is provided a novel carbamoyloxy arylalkanoyl arylpiperazine derivative compound having abundant racemic or enantiomeric characteristics, represented by the Formula 1, and pharmaceutically available salts or hydrates thereof. Also, there are provided a pharmaceutical composition for treating pain, anxiety or depression including an effective amount of the compound, and a method for treating pain, anxiety or depression in mammals by administering an effective amount of the compound to the mammals in need of treatment thereof.

  提供一种新颖的卡巴莫氧基芳基丙酰基芳基哌嗪衍生物化合物，具有丰富的外消旋或对映体特征，其化学式如下所示，并且提供其药用盐或水合物。此外，还提供了一种用于治疗疼痛、焦虑或抑郁的药物组合物，包括一定量的该化合物，并且提供了一种治疗哺乳动物疼痛、焦虑或抑郁的方法，通过向需要治疗的哺乳动物施用一定量的该化合物。