Butyl neoheptanoate
TL;DR: Butyl neoheptanoate (CAS 68039-02-1) is a chemical compound with molecular formula C11H22O2 and molecular weight 186.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4,4-dimethylpentanoate
Also Known As: Butyl neoheptanoate, n-Butyl neoheptanoate, butyl 4,4-dimethylpentanoate, Neoheptanoic acid, butyl ester, Neoheptanoic acid,butyl ester
| Molecular Formula | C11H22O2 |
|---|---|
| Molecular Weight | 186.16 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 186.16199 |
| Heavy Atoms | 13 |
| Complexity | 145.0 |
Chemical Identifiers
| CAS Number | 68039-02-1 |
|---|---|
| SMILES | CCCCOC(=O)CCC(C)(C)C |
| InChIKey | MWIRMYXMMPLBOV-UHFFFAOYSA-N |
Product Overview
Butyl neoheptanoate (CAS 68039-02-1), with molecular formula C11H22O2 and molecular weight 186.16 g/mol. IUPAC: butyl 4,4-dimethylpentanoate.
Chemical Property Profile of Butyl neoheptanoate
Property Insights of Butyl neoheptanoate
The XLogP value of 3.4 indicates that Butyl neoheptanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Butyl neoheptanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl neoheptanoate 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 Butyl neoheptanoate?
The CAS number of Butyl neoheptanoate is 68039-02-1.
What is the molecular formula of Butyl neoheptanoate?
The molecular formula of Butyl neoheptanoate is C11H22O2.
What is the molecular weight of Butyl neoheptanoate?
The molecular weight of Butyl neoheptanoate is 186.16 g/mol.
Where can I buy Butyl neoheptanoate?
You can request a quote for Butyl neoheptanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl neoheptanoate?
Yes, KEHONG BIO provides custom synthesis services for Butyl neoheptanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.