Pentan-2-yl 3-oxobutanoate
TL;DR: Pentan-2-yl 3-oxobutanoate (CAS 13562-81-7) is a chemical compound with molecular formula C9H16O3 and molecular weight 172.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentan-2-yl 3-oxobutanoate
Also Known As: Propylacetessigester, pentan-2-yl 3-oxobutanoate, 1-Methylbutyl acetoacetate, 1-Methylbutyl 3-oxobutanoate, Acetoacetic acid sec-amyl ester
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 13562-81-7 |
|---|---|
| SMILES | CCCC(C)OC(=O)CC(=O)C |
| InChIKey | WWEDSTVSBCEXAD-UHFFFAOYSA-N |
Product Overview
Pentan-2-yl 3-oxobutanoate (CAS 13562-81-7), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: pentan-2-yl 3-oxobutanoate.
Chemical Property Profile of Pentan-2-yl 3-oxobutanoate
Property Insights of Pentan-2-yl 3-oxobutanoate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pentan-2-yl 3-oxobutanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Pentan-2-yl 3-oxobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentan-2-yl 3-oxobutanoate has 0 hydrogen bond donor(s) and 3 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 Pentan-2-yl 3-oxobutanoate?
The CAS number of Pentan-2-yl 3-oxobutanoate is 13562-81-7.
What is the molecular formula of Pentan-2-yl 3-oxobutanoate?
The molecular formula of Pentan-2-yl 3-oxobutanoate is C9H16O3.
What is the molecular weight of Pentan-2-yl 3-oxobutanoate?
The molecular weight of Pentan-2-yl 3-oxobutanoate is 172.11 g/mol.
Where can I buy Pentan-2-yl 3-oxobutanoate?
You can request a quote for Pentan-2-yl 3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentan-2-yl 3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Pentan-2-yl 3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.