Isopropyl 3,3-dimethylbutyrate
TL;DR: Isopropyl 3,3-dimethylbutyrate (CAS 60498-66-0) is a chemical compound with molecular formula C9H18O2 and molecular weight 158.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 3,3-dimethylbutanoate
Also Known As: Isopropyl 3,3-dimethylbutyrate, propan-2-yl 3,3-dimethylbutanoate, isopropyl 3,3-dimethylbutanoate, isopropyl3,3-dimethylbutyrate, 1-methylethyl 3,3-dimethylbutanoate
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 131.0 |
Chemical Identifiers
| CAS Number | 60498-66-0 |
|---|---|
| SMILES | CC(C)OC(=O)CC(C)(C)C |
| InChIKey | JSMHPWIYMAUZPU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl 3,3-dimethylbutyrate (CAS 60498-66-0), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: propan-2-yl 3,3-dimethylbutanoate.
Chemical Property Profile of Isopropyl 3,3-dimethylbutyrate
Property Insights of Isopropyl 3,3-dimethylbutyrate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl 3,3-dimethylbutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl 3,3-dimethylbutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl 3,3-dimethylbutyrate 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 Isopropyl 3,3-dimethylbutyrate?
The CAS number of Isopropyl 3,3-dimethylbutyrate is 60498-66-0.
What is the molecular formula of Isopropyl 3,3-dimethylbutyrate?
The molecular formula of Isopropyl 3,3-dimethylbutyrate is C9H18O2.
What is the molecular weight of Isopropyl 3,3-dimethylbutyrate?
The molecular weight of Isopropyl 3,3-dimethylbutyrate is 158.13 g/mol.
Where can I buy Isopropyl 3,3-dimethylbutyrate?
You can request a quote for Isopropyl 3,3-dimethylbutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl 3,3-dimethylbutyrate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 3,3-dimethylbutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.