Polybutadiene - average Mₙ ~5,000 , CAS No.9003-17-2

CAS: 9003-17-2 Cat. No.: P477971 EC Number: 618-356-6

GRADE & PURITY average Mₙ ~5,000

Synonyms

Buta-1,3-dien | Pyrrolylene | 1,3-Butadiene (ca. 15% in Toluene) | alpha,gamma-Butadiene | BUTADIENE [INCI] | Butadiene-1,3-uninhibited | HSDB 181 | Buta-1,3-dien [German] | Buta-1,3-diene | 1,3-Butadiene 250 microg/mL in N,N-Dimethylacetamide | CHEBI:394

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Buta-1, 3-dien | Pyrrolylene | 1, 3-Butadiene (ca. 15% in Toluene) | alpha, gamma-Butadiene | BUTADIENE [INCI] | Butadiene-1, 3-uninhibited | HSDB 181 | Buta-1, 3-dien [German] | Buta-1, 3-diene | 1, 3-Butadiene 250 microg/mL in N, N-Dimethylacetamide | CHEBI:394

Specifications & Purity

average Mₙ ~5, 000

Storage

Argon charged, Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C=CC=C
• IUPAC Name: buta-1,3-diene
• InChIKey: KAKZBPTYRLMSJV-UHFFFAOYSA-N
• INCHI: 1S/C4H6/c1-3-4-2/h3-4H,1-2H2
• Isomeric SMILES: C=CC=C
• WGK Germany: 3
• Reaxy-Rn: 605258
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605258&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Olefins
        • Level5 Acyclic olefins
          • Level6 Alkadienes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Olefins
• Intermediate Tree Nodes: Acyclic olefins
• Direct Parent: Alkadienes
• Alternative Parents: Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkadiene - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
• External Descriptors: a small molecule

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in THF, toluene, xylene
• Refractive Index: 1.5002
• Molecular Weight: 54.090 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 54.047 Da
• Monoisotopic Mass: 54.047 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 21.000
• 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

1. Xiang Hu, Yanchen Huo, Xuyang Yan, Fei Wang, Li Pan, Xiaochao Shi.  (2023)  Half-Sandwich Rare-Earth metal complexes bearing 4,5,6,7-Tetrahydroindenyl ligands for highly Syndiospecific (Co)Polymerization of styrene.  INORGANIC CHEMISTRY COMMUNICATIONS,      [PMID:] [10.1016/j.inoche.2023.110784]

2. Suting Xu, Yanchen Huo, Xiang Hu, Fei Wang, Li Pan, Xiaochao Shi.  (2023)  Cationic Half-Sandwich Tetrahydrofluorenyl Rare-Earth Metal Complexes as Stable Single-Site Catalysts for (Co)Polymerization of Styrene and Butadiene.  INORGANIC CHEMISTRY,      [PMID:36916485] [10.1021/acs.inorgchem.3c00110]

3. Shuangping Xu, Wenqiang Ma, Hailiang Zhou, Yushu Zhang, Hongge Jia, Jingyu Xu, Pengfei Jiang, Xintian Wang, Wenwen Zhao.  (2021)  Preparation of butadiene-bridged polymethylsiloxane (BBPMS)/ethyl cellulose (EC) hybrid membranes for gas separation.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2021.110679]

4. Bofan Shen, Jiang Liu, Fei Li, Wei Fan, Chunfu Sun, Zhenbiao Song, Ming Chen, Haotian Song, Xu He, Jian Kang, Qiang Fu, Ming Xiang, Shulai Lu.  (2025)  Study on the regulation of ABS molecular structure for enhancing the interlayer bonding strength and properties of FDM products.  POLYMER,      [PMID:] [10.1016/j.polymer.2025.129116]

5. Na Feng, Xin Guo, Mengmeng Chen, Xushuai Chen, Chen Li, Luke Yan, Peng Yang, Jia Kong.  (2025)  Underwater superpolymphobic amyloid-like protein coating for polymer separation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.132965]