Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester
TL;DR: Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester (CAS 5487-60-5) 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.
butan-2-yl 2,2-dimethylpropanoate
Also Known As: butan-2-yl 2,2-dimethylpropanoate, Pivalsaeure-sek.-butylester, Pivalic acid sec-butyl ester, Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester, J1.863.818E
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 133.0 |
Chemical Identifiers
| CAS Number | 5487-60-5 |
|---|---|
| SMILES | CCC(C)OC(=O)C(C)(C)C |
| InChIKey | DTXXVVZDBVWESG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester (CAS 5487-60-5), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: butan-2-yl 2,2-dimethylpropanoate.
Chemical Property Profile of Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester
Property Insights of Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester
The XLogP value of 3.1 indicates that Propanoic acid, 2,2-dimethyl, 1-methylpropyl 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, Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propanoic acid, 2,2-dimethyl, 1-methylpropyl 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 Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester?
The CAS number of Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester is 5487-60-5.
What is the molecular formula of Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester?
The molecular formula of Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester is C9H18O2.
What is the molecular weight of Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester?
The molecular weight of Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester is 158.13 g/mol.
Where can I buy Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester?
You can request a quote for Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Propanoic acid, 2,2-dimethyl, 1-methylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.