Isobutyl 3,3-dimethylbutyrate
TL;DR: Isobutyl 3,3-dimethylbutyrate (CAS 94021-85-9) is a chemical compound with molecular formula C10H20O2 and molecular weight 172.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl 3,3-dimethylbutanoate
Also Known As: Isobutyl 3,3-dimethylbutyrate, 2-methylpropyl 3,3-dimethylbutanoate, EINECS 301-477-0, Isobutyl 3,3-dimethylbutanoate, 3,3-Dimethylbutyric acid 2-methylpropyl ester
| Molecular Formula | C10H20O2 |
|---|---|
| Molecular Weight | 172.15 g/mol |
| LogP | 2.6218 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 172.14633 |
| Heavy Atoms | 12 |
| Complexity | 142.40779 |
Chemical Identifiers
| CAS Number | 94021-85-9 |
|---|---|
| SMILES | CC(C)COC(=O)CC(C)(C)C |
Product Overview
Isobutyl 3,3-dimethylbutyrate (CAS 94021-85-9), with molecular formula C10H20O2 and molecular weight 172.15 g/mol. IUPAC: 2-methylpropyl 3,3-dimethylbutanoate.
Chemical Property Profile of Isobutyl 3,3-dimethylbutyrate
Property Insights of Isobutyl 3,3-dimethylbutyrate
The XLogP value of 2.6218 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl 3,3-dimethylbutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl 3,3-dimethylbutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 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 Isobutyl 3,3-dimethylbutyrate?
The CAS number of Isobutyl 3,3-dimethylbutyrate is 94021-85-9.
What is the molecular formula of Isobutyl 3,3-dimethylbutyrate?
The molecular formula of Isobutyl 3,3-dimethylbutyrate is C10H20O2.
What is the molecular weight of Isobutyl 3,3-dimethylbutyrate?
The molecular weight of Isobutyl 3,3-dimethylbutyrate is 172.15 g/mol.
Where can I buy Isobutyl 3,3-dimethylbutyrate?
You can request a quote for Isobutyl 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 Isobutyl 3,3-dimethylbutyrate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl 3,3-dimethylbutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.