Isohexyl Neopentanoate
TL;DR: Isohexyl Neopentanoate (CAS 131141-70-3) 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.
4-methylpentyl 2,2-dimethylpropanoate
Also Known As: Isohexyl neopentanoate, Schercemol 65, 4-Methylpentyl pivalate, 4-methylpentyl 2,2-dimethylpropanoate, ISOHEXYLNEOPENTANOATE
| Molecular Formula | C11H22O2 |
|---|---|
| Molecular Weight | 186.16 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 186.16199 |
| Heavy Atoms | 13 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 131141-70-3 |
|---|---|
| SMILES | CC(C)CCCOC(=O)C(C)(C)C |
| InChIKey | PCUXMDACXTVDGR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isohexyl Neopentanoate (CAS 131141-70-3), with molecular formula C11H22O2 and molecular weight 186.16 g/mol. IUPAC: 4-methylpentyl 2,2-dimethylpropanoate.
Chemical Property Profile of Isohexyl Neopentanoate
Property Insights of Isohexyl Neopentanoate
The XLogP value of 3.6 indicates that Isohexyl Neopentanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isohexyl Neopentanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isohexyl Neopentanoate 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 Isohexyl Neopentanoate?
The CAS number of Isohexyl Neopentanoate is 131141-70-3.
What is the molecular formula of Isohexyl Neopentanoate?
The molecular formula of Isohexyl Neopentanoate is C11H22O2.
What is the molecular weight of Isohexyl Neopentanoate?
The molecular weight of Isohexyl Neopentanoate is 186.16 g/mol.
Where can I buy Isohexyl Neopentanoate?
You can request a quote for Isohexyl Neopentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isohexyl Neopentanoate?
Yes, KEHONG BIO provides custom synthesis services for Isohexyl Neopentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.