3-Methyl-1,2-butadiene
TL;DR: 3-Methyl-1,2-butadiene (CAS 598-25-4) is a chemical compound with molecular formula C5H8 and molecular weight 68.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbuta-1,2-diene
Also Known As: 3-METHYL-1,2-BUTADIENE, 1,1-Dimethylallene, 3,3-Dimethylallene, 3-Methylbuta-1,2-diene, 1,1-Dimethylallylene
| Molecular Formula | C5H8 |
|---|---|
| Molecular Weight | 68.06 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 0 |
| Exact Mass | 68.0626 |
| Heavy Atoms | 5 |
| Complexity | 60.0 |
| Vapor Pressure | 426.0 [mmHg] |
Chemical Identifiers
| CAS Number | 598-25-4 |
|---|---|
| SMILES | CC(=C=C)C |
| InChIKey | PAKGDPSCXSUALC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-1,2-butadiene (CAS 598-25-4), with molecular formula C5H8 and molecular weight 68.06 g/mol. IUPAC: 3-methylbuta-1,2-diene.
Chemical Property Profile of 3-Methyl-1,2-butadiene
Property Insights of 3-Methyl-1,2-butadiene
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-1,2-butadiene. With a topological polar surface area (TPSA) of 0.0 Ų, 3-Methyl-1,2-butadiene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-1,2-butadiene has 0 hydrogen bond donor(s) and 0 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Methyl-1,2-butadiene?
The CAS number of 3-Methyl-1,2-butadiene is 598-25-4.
What is the molecular formula of 3-Methyl-1,2-butadiene?
The molecular formula of 3-Methyl-1,2-butadiene is C5H8.
What is the molecular weight of 3-Methyl-1,2-butadiene?
The molecular weight of 3-Methyl-1,2-butadiene is 68.06 g/mol.
Where can I buy 3-Methyl-1,2-butadiene?
You can request a quote for 3-Methyl-1,2-butadiene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-1,2-butadiene?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-1,2-butadiene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.