2,2-Dimethyl-hexanoic acid methyl ester
TL;DR: 2,2-Dimethyl-hexanoic acid methyl ester (CAS 813-69-4) 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.
methyl 2,2-dimethylhexanoate
Also Known As: methyl 2,2-dimethylhexanoate, 2-Methylbutyl isobutyrate, 2,2-dimethyl-hexanoic acid methyl ester, Methyl-2-butyl-iso-butyrate, 2,2-dimethylhexanoic acid methyl ester
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 128.0 |
Chemical Identifiers
| CAS Number | 813-69-4 |
|---|---|
| SMILES | CCCCC(C)(C)C(=O)OC |
| InChIKey | PWIVQUPZVUNZKX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2-Dimethyl-hexanoic acid methyl ester (CAS 813-69-4), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: methyl 2,2-dimethylhexanoate.
Chemical Property Profile of 2,2-Dimethyl-hexanoic acid methyl ester
Property Insights of 2,2-Dimethyl-hexanoic acid methyl ester
The XLogP value of 3.0 indicates that 2,2-Dimethyl-hexanoic acid methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 2,2-Dimethyl-hexanoic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2-Dimethyl-hexanoic acid methyl ester 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 2,2-Dimethyl-hexanoic acid methyl ester?
The CAS number of 2,2-Dimethyl-hexanoic acid methyl ester is 813-69-4.
What is the molecular formula of 2,2-Dimethyl-hexanoic acid methyl ester?
The molecular formula of 2,2-Dimethyl-hexanoic acid methyl ester is C9H18O2.
What is the molecular weight of 2,2-Dimethyl-hexanoic acid methyl ester?
The molecular weight of 2,2-Dimethyl-hexanoic acid methyl ester is 158.13 g/mol.
Where can I buy 2,2-Dimethyl-hexanoic acid methyl ester?
You can request a quote for 2,2-Dimethyl-hexanoic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2-Dimethyl-hexanoic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Dimethyl-hexanoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.