3-Methyl-3-butenyl butanoate
TL;DR: 3-Methyl-3-butenyl butanoate (CAS 54702-13-5) is a chemical compound with molecular formula C9H16O2 and molecular weight 156.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbut-3-enyl butanoate
Also Known As: 3-methyl-3-butenyl butanoate, 3-methylbut-3-enyl butanoate, 3-Methylbut-3-en-1-yl butyrate, 3-Methyl-3-butenylbutanoate, 3-methyl-3-butenyl butyrate
| Molecular Formula | C9H16O2 |
|---|---|
| Molecular Weight | 156.12 g/mol |
| LogP | 2.2959 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 156.11504 |
| Heavy Atoms | 11 |
| Complexity | 138.49815 |
Chemical Identifiers
| CAS Number | 54702-13-5 |
|---|---|
| SMILES | CCCC(=O)OCCC(=C)C |
Product Overview
3-Methyl-3-butenyl butanoate (CAS 54702-13-5), with molecular formula C9H16O2 and molecular weight 156.12 g/mol. IUPAC: 3-methylbut-3-enyl butanoate.
Chemical Property Profile of 3-Methyl-3-butenyl butanoate
Property Insights of 3-Methyl-3-butenyl butanoate
The XLogP value of 2.2959 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-3-butenyl butanoate. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Methyl-3-butenyl butanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-3-butenyl butanoate 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
Frequently Asked Questions
What is the CAS number of 3-Methyl-3-butenyl butanoate?
The CAS number of 3-Methyl-3-butenyl butanoate is 54702-13-5.
What is the molecular formula of 3-Methyl-3-butenyl butanoate?
The molecular formula of 3-Methyl-3-butenyl butanoate is C9H16O2.
What is the molecular weight of 3-Methyl-3-butenyl butanoate?
The molecular weight of 3-Methyl-3-butenyl butanoate is 156.12 g/mol.
Where can I buy 3-Methyl-3-butenyl butanoate?
You can request a quote for 3-Methyl-3-butenyl butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-3-butenyl butanoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-3-butenyl butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.