丁酸-3-甲基-1-戊炔-3-基酯
TL;DR: 丁酸-3-甲基-1-戊炔-3-基酯 (CAS 99180-92-4) is a chemical compound with molecular formula C10H16O2 and molecular weight 168.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丁酸-3-甲基-1-戊炔-3-基酯
3-methylpent-1-yn-3-yl butanoate
Also Known As: 3-methylpent-1-yn-3-yl butanoate, 1-Pentyn-3-ol, 3-methyl-, butyrate, BUTYRIC ACID, 3-METHYL-1-PENTYN-3-YL ESTER, Butyric acid 3-methyl-1-pentyn-3-yl ester, 4-02-00-00794 (Beilstein Handbook Reference)
| Molecular Formula | C10H16O2 |
|---|---|
| Molecular Weight | 168.12 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 168.11504 |
| Heavy Atoms | 12 |
| Complexity | 199.0 |
Chemical Identifiers
| CAS Number | 99180-92-4 |
|---|---|
| SMILES | CCCC(=O)OC(C)(CC)C#C |
| InChIKey | WCGNDYQBXOEEBW-UHFFFAOYSA-N |
Product Overview
丁酸-3-甲基-1-戊炔-3-基酯 (CAS 99180-92-4), with molecular formula C10H16O2 and molecular weight 168.12 g/mol. IUPAC: 3-methylpent-1-yn-3-yl butanoate.
Chemical Property Profile of 丁酸-3-甲基-1-戊炔-3-基酯
Property Insights of 丁酸-3-甲基-1-戊炔-3-基酯
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁酸-3-甲基-1-戊炔-3-基酯. With a topological polar surface area (TPSA) of 26.3 Ų, 丁酸-3-甲基-1-戊炔-3-基酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁酸-3-甲基-1-戊炔-3-基酯 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 丁酸-3-甲基-1-戊炔-3-基酯?
The CAS number of 丁酸-3-甲基-1-戊炔-3-基酯 is 99180-92-4.
What is the molecular formula of 丁酸-3-甲基-1-戊炔-3-基酯?
The molecular formula of 丁酸-3-甲基-1-戊炔-3-基酯 is C10H16O2.
What is the molecular weight of 丁酸-3-甲基-1-戊炔-3-基酯?
The molecular weight of 丁酸-3-甲基-1-戊炔-3-基酯 is 168.12 g/mol.
Where can I buy 丁酸-3-甲基-1-戊炔-3-基酯?
You can request a quote for 丁酸-3-甲基-1-戊炔-3-基酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁酸-3-甲基-1-戊炔-3-基酯?
Yes, KEHONG BIO provides custom synthesis services for 丁酸-3-甲基-1-戊炔-3-基酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.