3-Methylbuta-1,3-dien-2-yl acetate
TL;DR: 3-Methylbuta-1,3-dien-2-yl acetate (CAS 16824-14-9) is a chemical compound with molecular formula C7H10O2 and molecular weight 126.06808 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-methylbuta-1,3-dien-2-yl acetate
Also Known As: 3-Methylbuta-1,3-dien-2-yl acetate, 2-Acetoxy-3-methylbutadiene, 2-Acetoxy-3-methyl-1,3-butadiene, 3-methyl-buta-1,3-dien-2-yl acetate, 1,3-Butadien-2-ol, 3-methyl-, acetate
Application Areas
Top 5 of 6 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H10O2 |
| Molecular Weight | 126.06808 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 126.06808 Da |
| Heavy Atoms | 9 |
| Complexity | 156.0 |
| SMILES | CC(=C)C(=C)OC(=O)C |
| InChIKey | IPFWQVCMDDZCMA-UHFFFAOYSA-N |
Chemical Property Profile of 3-Methylbuta-1,3-dien-2-yl acetate
Property Insights of 3-Methylbuta-1,3-dien-2-yl acetate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methylbuta-1,3-dien-2-yl acetate. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Methylbuta-1,3-dien-2-yl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbuta-1,3-dien-2-yl acetate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-Methylbuta-1,3-dien-2-yl acetate?
The CAS number of 3-Methylbuta-1,3-dien-2-yl acetate is 16824-14-9.
What is the molecular formula of 3-Methylbuta-1,3-dien-2-yl acetate?
The molecular formula of 3-Methylbuta-1,3-dien-2-yl acetate is C7H10O2.
What is the molecular weight of 3-Methylbuta-1,3-dien-2-yl acetate?
The molecular weight of 3-Methylbuta-1,3-dien-2-yl acetate is 126.06808 g/mol.
Where can I buy 3-Methylbuta-1,3-dien-2-yl acetate?
You can request a quote for 3-Methylbuta-1,3-dien-2-yl acetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Methylbuta-1,3-dien-2-yl acetate?
Yes, CoreyChem provides custom synthesis services for 3-Methylbuta-1,3-dien-2-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.