Isobutyryl Chloride - ≥98% , CAS No.79-30-1

CAS: 79-30-1 Cat. No.: I107549 Molecular Weight: 106.55 Beilstein Registry Number: 605393 EC Number: 201-194-1

GRADE & PURITY ≥98%

Synonyms

alpha-Methylpropionyl chloride | EN300-19270 | AKOS000121210 | UN2395 | JC10135 | STR00509 | Isobutanoyl chloride | UNII-6617F0VJZC | iso butyryl chloride | Isobutyryl chloride [UN2395] [Flammable liquid] | F2190-0012 | DTXCID7031115 | isobutyric chlorid

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Isobutyryl chloride reacts with guanine to yield N(2)-isobutyrylguanine.
Usually used in the synthesis of fully isobutyramide terminated hyperbranched polyethylenimines,the separation and identification of shikonin and its ester derivatives in the root epidermis of Echium italicum.

Specifications

Synonyms

alpha-Methylpropionyl chloride | EN300-19270 | AKOS000121210 | UN2395 | JC10135 | STR00509 | Isobutanoyl chloride | UNII-6617F0VJZC | iso butyryl chloride | Isobutyryl chloride [UN2395] [Flammable liquid] | F2190-0012 | DTXCID7031115 | isobutyric chlorid

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753830
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753830
• Canonical Smiles: CC(C)C(=O)Cl
• IUPAC Name: 2-methylpropanoyl chloride
• InChIKey: DGMOBVGABMBZSB-UHFFFAOYSA-N
• INCHI: 1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3
• Isomeric SMILES: CC(C)C(=O)Cl
• WGK Germany: 1
• RTECS: UC3944000
• UN Number: 2395
• Packing Group: II
• Molecular Weight: 106.55
• Beilstein: 605393
• Reaxy-Rn: 605393
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605393&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Acyl halides
• Subclass: Acyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl chlorides
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
• 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

Chemical and Physical Properties

• Solubility: Miscible with chloroform, glacial acetic acid, ether, toluene, methylene chloride and benzene
• Sensitivity: Moisture sensitive.
• Refractive Index: n20/D 1.407
• Flash Point(°F): 46.4 °F
• Flash Point(°C): 8 °C
• Boil Point(°C): 93°C
• Melt Point(°C): -90°C
• Molecular Weight: 106.550 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 106.019 Da
• Monoisotopic Mass: 106.019 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 58.600
• 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

References

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2. Yufei Zhang, Yijie Cheng, Yunjian Yu, Jie Li, Yuqing Hu, Yingchao Gao, Siyuan Huang, Wenbo Wang, Xinge Zhang.  (2022)  Virus-like-inspired nanoparticles facilitate bacterial internalization for enhanced eradication of drug-resistant pathogens.  NEW JOURNAL OF CHEMISTRY,  46  (30): (14410-14420).  [PMID:] [10.1039/D2NJ01868C]

3. Bing Chen, Qiang Zhang, Mangeng Lu, Huifa Meng, Zhencai Qu, Chang'an Xu, Enxiang Jiao.  (2021)  Synthesis of a novel lignin-based epoxy resin curing agent and study of cure kinetics, thermal, and mechanical properties.  JOURNAL OF APPLIED POLYMER SCIENCE,  138  (23): (50523).  [PMID:] [10.1002/app.50523]

4. Yujian Liu, Qun Jia, Yuansheng Ding, Yougen Chen.  (2020)  Synthesis of Polyacrylate-Based Polyurethane by Organocatalyzed Group Transfer Polymerization and Polyaddition.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  221  (18): (2000217).  [PMID:] [10.1002/macp.202000217]

5. Jiaxiang Liu, Yongwen Zhang, Ruijuan Yao, Haitao Ren, Weijie Wang, Haohao Feng, Wentao Li, Zongcheng Miao.  (2024)  Enhanced Circularly Polarized Green Luminescence Metrics from New Enantiopure Binary Tris-Pyrazolonate-Tb3+ Complexes.  MOLECULES,  29  (24): (5887).  [PMID:39769976] [10.3390/molecules29245887]

6. Yu Tian, Feiyao Huang, Di Zhu, Li Jiang, Qimin Jiang, Hongjun Yang, Wenyan Huang, Xiaoqiang Xue, Bibiao Jiang.  (2025)  Ultrahigh molecular weight branched polyhydroxyethyl methacrylate was synthesised at room temperature.  MATERIALS RESEARCH INNOVATIONS,      [PMID:] [10.1080/14328917.2025.2499519]