Isobutyl 3-chlorobutyrate
TL;DR: Isobutyl 3-chlorobutyrate (CAS 62108-76-3) is a chemical compound with molecular formula C8H15ClO2 and molecular weight 178.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl 3-chlorobutanoate
Also Known As: Isobutyl 3-chlorobutyrate, 2-methylpropyl 3-chlorobutanoate, Butanoic acid, 3-chloro, 2-methylpropyl ester, Butanoic acid, 3-chloro-, 2-methylpropyl ester
| Molecular Formula | C8H15ClO2 |
|---|---|
| Molecular Weight | 178.08 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 178.07605 |
| Heavy Atoms | 11 |
| Complexity | 123.0 |
Chemical Identifiers
| CAS Number | 62108-76-3 |
|---|---|
| SMILES | CC(C)COC(=O)CC(C)Cl |
| InChIKey | HRVVBUFBYXPDEB-UHFFFAOYSA-N |
Product Overview
Isobutyl 3-chlorobutyrate (CAS 62108-76-3), with molecular formula C8H15ClO2 and molecular weight 178.08 g/mol. IUPAC: 2-methylpropyl 3-chlorobutanoate.
Chemical Property Profile of Isobutyl 3-chlorobutyrate
Property Insights of Isobutyl 3-chlorobutyrate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl 3-chlorobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl 3-chlorobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 3-chlorobutyrate 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-chlorobutyrate?
The CAS number of Isobutyl 3-chlorobutyrate is 62108-76-3.
What is the molecular formula of Isobutyl 3-chlorobutyrate?
The molecular formula of Isobutyl 3-chlorobutyrate is C8H15ClO2.
What is the molecular weight of Isobutyl 3-chlorobutyrate?
The molecular weight of Isobutyl 3-chlorobutyrate is 178.08 g/mol.
Where can I buy Isobutyl 3-chlorobutyrate?
You can request a quote for Isobutyl 3-chlorobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl 3-chlorobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl 3-chlorobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.