Structure
Identifiers
CAS:
106-99-0IUPAC name: buta-1,3-diene
Formula:
C4H6MW: 54.09 g/mol
Structural identifiers
SMILES: C=CC=C
InChIKey: KAKZBPTYRLMSJV-UHFFFAOYSA-N
InChI: InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
Commercial
Inventory: to order
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Computed descriptors aggregated from PubChem for CAS 106-99-0.
| XLogP | 2 |
|---|---|
| Complexity | 21 |
| Exact mass | 54.0469501914 g/mol |
| Formal charge | 0 |
| Heavy atom count | 4 |
| Monoisotopic mass | 54.0469501914 g/mol |
| H-bond donor count | 0 |
| Rotatable bond count | 1 |
| H-bond acceptor count | 0 |
| Topological polar surface area (TPSA) | 0 Ų |
China regulatory compliance
Not listed in hazardous / restricted catalogues
Frequently asked questions
Curated by ChemExact's editorial team and reviewed by chemistry and API procurement specialists. Each factual claim is traceable to the cross-source citation graph at the bottom of the page.
What is buta-1,3-diene (CAS 106-99-0)?
buta-1,3-diene is a chemical compound with molecular formula C4H6 and molecular weight ≈ 54.09 g/mol. Its CAS Registry Number is 106-99-0. 1,3-Butadiene can cause cancer according to an independent committee of scientific and health experts. It can cause developmental toxicity, female reproductive toxicity and male reproductive toxicity according to The National Institute for Occupational Safety and Health (NIOSH) and The Environmental Protection Agency (EPA).
What is the molecular formula and weight of buta-1,3-diene (CAS 106-99-0)?
The molecular formula of buta-1,3-diene is C4H6, and the molecular weight is 54.09 g/mol. This data has been cross-verified against PubChem, ChEMBL and CAS Common Chemistry.
What are the SMILES and InChIKey of buta-1,3-diene?
The canonical SMILES of buta-1,3-diene is `C=CC=C`, and the InChIKey is `KAKZBPTYRLMSJV-UHFFFAOYSA-N`. These international identifiers are reusable in PubChem, ChemDraw, RDKit and most cheminformatics toolchains.
What are the common synonyms of buta-1,3-diene?
Common synonyms of buta-1,3-diene include: 1,3-BUTADIENE, Buta-1,3-diene, 106-99-0, Divinyl, Biethylene, Vinylethylene, Bivinyl, Erythrene — 20 synonyms in total. The full list (sourced from PubChem) is available in the page header under "Show synonyms".
What is the current market price of buta-1,3-diene (CAS 106-99-0)?
ChemExact follows a claimed-supplier real-time pricing model: when a verified supplier claims this product page, the right sidebar shows their public quote, MOQ and validity. Current page status: UNCLAIMED — suppliers welcome to onboard and quote. For market reference, see weekly bulletins from ICIS (icis.com), S&P Global Commodity Insights, or China-side aggregators (Longzhong, Sublime, BAIINFO).
How has buta-1,3-diene price trended recently?
buta-1,3-diene pricing typically tracks upstream feedstocks (oil, propylene/aromatics), export demand and seasonal turnaround schedules. Authoritative trackers include: ① ICIS weekly reports; ② S&P Global Platts; ③ China General Administration of Customs (GACC) export data; ④ China Petroleum & Chemical Industry Federation (CPCIF) monthly bulletins. ChemExact will aggregate public weekly bulletins as a market-reference layer (no quote-binding) in subsequent sprints.
Who are the major manufacturers of buta-1,3-diene in China?
Authoritative public sources for finding licensed Chinese manufacturers of buta-1,3-diene: ① China MEM Hazardous Chemicals Registration System — https://whpdj.mem.gov.cn/ (searchable registered enterprises); ② China Chemical Information Center (CCIN) industry database — http://www.ccin.com.cn/; ③ Public B2B platforms such as Made-in-China.com and Alibaba 1688 (with verified-supplier filters). ChemExact will aggregate the public regulatory lists into a 'potential suppliers' candidate pool (with full provenance) in the next sprint.
Who are the largest global producers of buta-1,3-diene?
Global supply discovery for buta-1,3-diene is best started from public regulatory registries: ① ECHA REACH registered companies — https://echa.europa.eu/information-on-chemicals (by CAS 106-99-0 returns all EU-compliant registrants); ② US EPA CompTox Chemicals Dashboard — https://comptox.epa.gov/dashboard/; ③ Japan NITE Chemical Risk Information Platform (CHRIP). These registries list compliant producers/importers and serve as a credible first-pass shortlist for international procurement.
What grades of buta-1,3-diene are commercially available?
buta-1,3-diene is typically supplied in the following grades: Industrial / Technical (≥ 99%, bulk feedstock), Reagent (AR/CP/GR, ≥ 99.5%, lab analytics), HPLC / GC (≥ 99.9%, chromatography & spectroscopy). Grade-specific specs are confirmed via the supplier's SDS and CoA. ChemExact lets verified suppliers attach hash-validated CoA/SDS files to their claimed product pages.
Where can I download the SDS / MSDS for buta-1,3-diene (CAS 106-99-0)?
Authoritative SDS sources: ① PubChem 'Safety and Hazards' section — https://pubchem.ncbi.nlm.nih.gov/compound/7845; ② US NIH Hazardous Substances Data Bank (HSDB); ③ ECHA REACH dossier; ④ Supplier-attached SDS on the claimed product page. ChemExact does not host SDS files directly (to avoid version drift); all SDS links route to source.
What should be included in a Certificate of Analysis (CoA) for buta-1,3-diene?
A typical industrial CoA for an organic chemical includes: assay (GC%), appearance, density, refractive index, water content (Karl Fischer), acidity, distillation range or boiling point, heavy metals, and iron content. Reagent / pharma grades additionally provide IR / NMR / HPLC traces. ChemExact requires verified suppliers to upload a CoA template upon claiming, so buyers can perform back-validation.
What is the HS code and import procedure for buta-1,3-diene?
Authoritative trade lookups: ① China Customs Tariff (Single Window) — https://www.singlewindow.cn; ② US ITC HTS — https://hts.usitc.gov/; ③ EU TARIC — https://taric.ec.europa.eu/. ChemExact will integrate GACC's public HS code dataset in Sprint 4.
Related research papers
Open-access publications referencing buta-1,3-diene (CAS 106-99-0), sourced from OpenAlex.
Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)
Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)
Allenes in Catalytic Asymmetric Synthesis and Natural Product Syntheses
Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
Enantioenriched Helicenes and Helicenoids Containing Main-Group Elements (B, Si, N, P)
Chalcogen bonding in synthesis, catalysis and design of materials
Authoritative external references
Every chemistry property, compliance flag and literature claim on this page is traceable to the authoritative external sources below. Click any link to verify on the publishing institution's original page.
- ChEMBL · CHEMBL537970 ↗ — EMBL-EBI · ChEMBL
- NIST WebBook · 1,3-Butadiene ↗ — NIST · Standard Reference Data Program
- OpenAlex papers ↗ — OurResearch · OpenAlex
- China compliance (IECSC) ↗ — MEE · China IECSC
- PubChem PUG-View · CID 7845 ↗ — National Library of Medicine · PubChem
- PubChem · CID 7845 ↗ — National Library of Medicine · PubChem
Content & data statement.
Commercial information on this page (CAS, HS, EC, purity grade, indicative price band, lead time, inventory status,
REACH and FDA flags) is captured from supplier-controlled documents by the ChemExact editorial desk and reviewed
on a recurring cycle. Chemistry data — structures, synonyms, physico-chemical properties, hazard classifications and
the cited literature — is reconciled against internationally recognised authorities (including but not limited to
PubChem, CAS Common Chemistry, ECHA, China MEM, ChEMBL and OpenAlex) and cross-checked by our editors.
Disclaimer: This page is intended as a procurement-side technical reference and does not constitute legal, regulatory, or medical advice. Lot-level conformity is determined by the supplier-signed CoA and SDS. Transport, storage and handling must follow the applicable jurisdictional regulations and product SDS. If you spot a discrepancy with an authoritative source, please contact our editorial team — we review correction requests within five business days.
Disclaimer: This page is intended as a procurement-side technical reference and does not constitute legal, regulatory, or medical advice. Lot-level conformity is determined by the supplier-signed CoA and SDS. Transport, storage and handling must follow the applicable jurisdictional regulations and product SDS. If you spot a discrepancy with an authoritative source, please contact our editorial team — we review correction requests within five business days.
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