Mesityl oxide - ≥90% , CAS No.141-79-7

CAS: 141-79-7 Cat. No.: M105928 Peso molecular: 98.14 Beilstein Registry Number: 1361550 Número EC: 205-502-5

GRADE & PURITY ≥90%

Synonyms

Mesityl oxide, European Pharmacopoeia (EP) Reference Standard | Mesityloxyde | Acetone, isopropylidene- | Methyl 2,2-dimethylvinyl ketone | UNII-77LAC84669 | Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98% | Mesity

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

Mesityl oxide, European Pharmacopoeia (EP) Reference Standard | Mesityloxyde | Acetone, isopropylidene- | Methyl 2, 2-dimethylvinyl ketone | UNII-77LAC84669 | Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98% | Mesity

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 504751751
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751751
• Sonrisas canónicas: CC(=CC(=O)C)C
• IUPAC Name: 4-methylpent-3-en-2-one
• InChIKey: SHOJXDKTYKFBRD-UHFFFAOYSA-N
• INCHI: 1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
• Isómeros SMILES: CC(=CC(=O)C)C
• WGK Alemania: 1
• RTECS: SB4200000
• Número ONU: 1229
• Grupo de embalaje: III
• Peso molecular: 98.14
• Beilstein: 1361550
• Reaxy-Rn: 1361550
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1361550&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Enones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Enones
• Alternative Parents: Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
• External Descriptors: Oxygenated hydrocarbons

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.442
• Punto de inflamación (°F): 31℃
• Punto de inflamación (°C): 31℃
• Punto de ebullición (°C): 129°C
• Punto de fusión (°C): -52.85°C
• Peso molecular: 98.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 98.0732 Da
• Monoisotopic Mass: 98.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 96.700
• 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

Referencias

1. Zhenxing Cai, Jixiang Liu, Hui Zhao, Lingyan Wang, Xiaobo Chen, Chaohe Yang.  (2023)  Isobaric (Vapor + Liquid) Equilibria for Propylene Carbonate with para-Xylene, ortho-Xylene, meta-Xylene, and Ethylbenzene at 101.33 kPa.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.3c00076]

2. Zhenxing Cai, Hui Zhao, Jixiang Liu, Xiaobo Chen, Chaohe Yang.  (2023)  A multi-stage crystallization separation process operated under three-phase conditions to obtain high-purity and high-yield para-xylene from xylene mixtures.  CRYSTENGCOMM,  25  (17): (2582-2590).  [PMID:] [10.1039/D3CE00011G]

3. Zhenxing Cai, Gengfei Yang, Hui Zhao, Xiaobo Chen, Chaohe Yang.  (2023)  Modeling and Optimization of a Suspension Crystallization Separation Process for para-Xylene Purification.  ORGANIC PROCESS RESEARCH & DEVELOPMENT,      [PMID:] [10.1021/acs.oprd.2c00401]

4. Zhenxing Cai, Jixiang Liu, Hui Zhao, Xiaobo Chen, Chaohe Yang.  (2023)  Modeling and Optimization of the Para-Xylene Continuous Suspension Crystallization Separation Process via a Morphology Technique and a Multi-Dimensional Population Balance Equation.  Processes,  11  (3): (770).  [PMID:] [10.3390/pr11030770]

5. Zhenxing Cai, Gengfei Yang, Hui Zhao, Xiaobo Chen, Chaohe Yang.  (2023)  Isobaric (Vapor + Liquid) Equilibria for Methylcyclohexane with Para-, Ortho-, and Meta-Xylenes and Ethylbenzene at 101.33 kPa.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.2c00715]

6. Zhenxing Cai, Hui Zhao, Xin Zhou, Xiaobo Chen, Chaohe Yang.  (2021)  Determination and modeling of binary solid-liquid equilibria of para-xylene/meta-xylene, para-xylene/ortho-xylene by DSC method.  FLUID PHASE EQUILIBRIA,      [PMID:] [10.1016/j.fluid.2021.113325]

7. Liping Yang, Jiacheng Xing, Danhua Yuan, Lin Li, Yunpeng Xu, Zhongmin Liu.  (2021)  Synthesis of high-crystallinity MIL-125 with outstanding xylene isomer separation performance.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(21)63905-0]

8. Qianqian Xu, Xueru Sheng, Na Li, Jian Zhang, Haiqiang Shi, Meihong Niu, Qingwei Ping, Ning Li.  (2021)  Ball-Milling: A Productive, Economical, and Widely Applicable Method for Condensation of Biomass-Derived Aldehydes and Ketones at Mild Temperatures.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.1c02270]

9. Hongyue Guo, Hui Li, Wei Wang, Bing Li, Qingsong Li.  (2021)  Ternary (liquid + liquid) equilibrium experiment and thermodynamic modeling for water + cyclohexanone + mesityl oxide at 298.2, 303.2 and 313.2 K under 101.3 kPa.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2021.106509]

10. Shuli Wang, Xiaohua Tong, Chunbo Wang, Xiaocui Han, Sizhuo Jin, Daming Wang, Jianan Yao, Chunhai Chen.  (2021)  The spirobichroman-based polyimides with different side groups: from structure–property relationships to chain packing and gas transport performance.  RSC Advances,  11  (9): (5086-5095).  [PMID:35424437] [10.1039/D0RA10113C]

11. Yirong Feng, Hongbing Song, Meng Xiao, Kaiqiang Lin, Kai Guo, Hengjun Gai.  (2017)  Development of Phenols Recovery process from coal gasification wastewater with mesityl oxide as a novel extractant.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2017.08.119]

12. Jing Yang, Liang Zhao, Shaotong Liu, Yuanyuan Wang, Liyi Dai.  (2016)  High-quality bio-oil from one-pot catalytic hydrocracking of kraft lignin over supported noble metal catalysts in isopropanol system.  BIORESOURCE TECHNOLOGY,      [PMID:27123643] [10.1016/j.biortech.2016.04.029]

13. Hongyu Chen, Ronggang Jiang, Huimin An, Hao Xu, Xingchang Ou, Kuofei Wang, Yuan Chen, Youcang Jiang, Shi Li, Jianan Huang, Zhonghua Liu.  (2026)  Characterization of key odor-active volatiles in jasmine green tea by sensomics and chemometrics.  Food Chemistry-X,      [PMID:41799623] [10.1016/j.fochx.2026.103695]

14. Muxue Qin, Jingtao Zhou, Junyu Zhu, Bernard Ntezimana, Zehua Sun, Fuwei Guo, Jinjun Zhang, Youyue Zhang, Zhi Yu, Yuqiong Chen, De Zhang, Dejiang Ni.  (2026)  The Yellow Light Irradiation Promotes the Formation of a Distinct Floral Aroma in Steamed Green Tea.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41755795] [10.1021/acs.jafc.5c13063]