Methacrolein - ≥95%(GC), contains 1% HQ as stabilizer , CAS No.78-85-3

CAS: 78-85-3 Cat. No.: M139714 분자식: C₄H₆O 분자량: 70.09 Beilstein Registry Number: 1(3)2981 EC 번호: 201-150-1

GRADE & PURITY ≥95%(GC), contains 1% HQ as stabilizer

Synonyms

EN300-19749 | Methakrylaldehyd | CH2=C(CH3)CHO | Methacrolein-13C | InChI=1/C4H6O/c1-4(2)3-5/h3H,1H2,2H | 2-Methyl-2-propenal | 2-Methylacrolein | MFCD00006974 | 2-Propenal, 2-methyl- | Methacrolein (Stabilized with 1per cent Hydroquinone) | UNII-9HRB2489

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

개요

Methacrolein on oxidation over heteropoly acid catalysts (mainly 12-molybdophosphoric acid) at 300°C yields methacrylic acid. It is the major product of isoprene oxidation.
Methacrolein was used to study the effect of parts per billion levels of limonene oxidation products and the terpene oxidation product, methacrolein on human eye blink frequency. It was also used in determination of rate constants and the products of the reactions between atomic chlorine and acrolein, methacrolein and methyl vinyl ketone.

Specifications

동의어

EN300-19749 | Methakrylaldehyd | CH2=C(CH3)CHO | Methacrolein-13C | InChI=1/C4H6O/c1-4(2)3-5/h3H,1H2,2H | 2-Methyl-2-propenal | 2-Methylacrolein | MFCD00006974 | 2-Propenal, 2-methyl- | Methacrolein (Stabilized with 1per cent Hydroquinone) | UNII-9HRB2489

사양 및 순도

≥95%(GC), contains 1% HQ as stabilizer

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice,FedEx DG Service

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순수함

≥95%(GC)

이름과 식별자

• Pubchem Sid: 528757350
• 정식 스마일: CC(=C)C=O
• IUPAC Name: 2-methylprop-2-enal
• InChIKey: STNJBCKSHOAVAJ-UHFFFAOYSA-N
• INCHI: 1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
• 이성체 SMILES: CC(=C)C=O
• RTECS: OZ2625000
• UN 번호: 2396
• 포장 그룹: II
• 분자량: 70.09
• Beilstein: 1(3)2981
• Reaxy-Rn: 1209258
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209258&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated aldehydes
            • Level7 Enals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes
• Direct Parent: Enals
• Alternative Parents: Short-chain aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enal - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aldehyde - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

작용 메커니즘

화학 및 물리적 특성

• 용해성: Miscible with water, ethanol and ether.
• 감도: heat,light and air sensitive
• 굴절률: 1.41
• 발화점(°F): 5.0 °F
• 발화점(°C): -15°C(lit.)
• 끓는점(°C): 68°C
• 녹는점(°C): -81°C(lit.)
• 분자량: 70.090 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 70.0419 Da
• Monoisotopic Mass: 70.0419 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 54.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

참고 문헌

1. Tianhao Zhang, Yuhang Bian, Luming Wang, Hui Zhao, Gang Wang, Chunshan Li.  (2023)  Continuous Synthesis of Methacrolein over Sulfonic Acid Resin Catalysts: Unraveling the Effect of Acid Strength and Solvent Permittivity.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c01550]

2. Hui Guo, Yuchao Li, Cuncun Zuo, Yanxia Zheng, Xinpeng Guo, Jinguo Hao, Haofei Huang, Ming Wang, Tingting Ge.  (2022)  Kinetics, mechanism, and simulation of hydrogen transfer reaction of α, β-unsaturated aldehydes to allylic alcohols.  AICHE JOURNAL,  68  (7): (e17683).  [PMID:] [10.1002/aic.17683]

3. Wenda Hu, Yan Wan, Lili Zhu, Xiaojie Cheng, Shaolong Wan, Jingdong Lin, Yong Wang.  (2017)  A Strategy for the Simultaneous Synthesis of Methallyl Alcohol and Diethyl Acetal with Sn-β.  ChemSusChem,  10  (23): (4715-4724).  [PMID:28926196] [10.1002/cssc.201701435]

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9. Shipeng Jiang, Siyu Han, Xinyi Wang, Yueran Ma, Yue Chen, Mingyang Sun, Peiran Meng, Shaokai Du, Yue Sun.  (2025)  Smartphone-based paper LPS sensor: achieving picomolar ultra-sensitive detection.  NEW JOURNAL OF CHEMISTRY,      [PMID:] [10.1039/D5NJ01756D]

10. Chen Li, Hong Zhang, Siyao Gu, Wenlong Lu, Xinyu Chen, Liuliu Zhong, Mingjun Zheng, Hui Wan, Lei Wang, Guofeng Guan.  (2025)  The study of structure-property relationships of heteropolyacids regulated by cesium sources in selective oxidation with methacrolein.  CHEMICAL ENGINEERING RESEARCH & DESIGN,      [PMID:] [10.1016/j.cherd.2025.04.044]

11. Yifei Zhang, Zhenyu Fan, Daming Fan, Mingfu Wang, Yueliang Zhao.  (2025)  The Structure–Activity Relationship of Flavonoids in Inhibiting Aldehyde Emissions from Heated Soybean Oil.  ACS Food Science & Technology,      [PMID:] [10.1021/acsfoodscitech.5c00195]

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