Isobutyl 4-oxovalerate
TL;DR: Isobutyl 4-oxovalerate (CAS 3757-32-2) 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.
2-methylpropyl 4-oxopentanoate
Also Known As: iso-Butyl levulinate, isobutyl levulinate, Isobutyl 4-oxovalerate, 2-methylpropyl 4-oxopentanoate, Isobutyl 4-oxopentanoate
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 1.0 |
| 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 | 161.0 |
Chemical Identifiers
| CAS Number | 3757-32-2 |
|---|---|
| SMILES | CC(C)COC(=O)CCC(=O)C |
| InChIKey | WETOYPNHZMSVFZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl 4-oxovalerate (CAS 3757-32-2), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: 2-methylpropyl 4-oxopentanoate.
Chemical Property Profile of Isobutyl 4-oxovalerate
Property Insights of Isobutyl 4-oxovalerate
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl 4-oxovalerate. With a topological polar surface area (TPSA) of 43.4 Ų, Isobutyl 4-oxovalerate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 4-oxovalerate 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 Isobutyl 4-oxovalerate?
The CAS number of Isobutyl 4-oxovalerate is 3757-32-2.
What is the molecular formula of Isobutyl 4-oxovalerate?
The molecular formula of Isobutyl 4-oxovalerate is C9H16O3.
What is the molecular weight of Isobutyl 4-oxovalerate?
The molecular weight of Isobutyl 4-oxovalerate is 172.11 g/mol.
Where can I buy Isobutyl 4-oxovalerate?
You can request a quote for Isobutyl 4-oxovalerate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl 4-oxovalerate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl 4-oxovalerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.