n-Butyl pivalate
TL;DR: n-Butyl pivalate (CAS 5129-37-3) 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.
butyl 2,2-dimethylpropanoate
Also Known As: n-Butyl pivalate, Butyl pivalate, butyl 2,2-dimethylpropanoate, Butyl neopentanoate, Pivalic acid butyl ester
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.8 |
| 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 | 122.0 |
Chemical Identifiers
| CAS Number | 5129-37-3 |
|---|---|
| SMILES | CCCCOC(=O)C(C)(C)C |
| InChIKey | FCDMDSDHBVPGGE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
n-Butyl pivalate (CAS 5129-37-3), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: butyl 2,2-dimethylpropanoate.
Chemical Property Profile of n-Butyl pivalate
Property Insights of n-Butyl pivalate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for n-Butyl pivalate. With a topological polar surface area (TPSA) of 26.3 Ų, n-Butyl pivalate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, n-Butyl pivalate 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 n-Butyl pivalate?
The CAS number of n-Butyl pivalate is 5129-37-3.
What is the molecular formula of n-Butyl pivalate?
The molecular formula of n-Butyl pivalate is C9H18O2.
What is the molecular weight of n-Butyl pivalate?
The molecular weight of n-Butyl pivalate is 158.13 g/mol.
Where can I buy n-Butyl pivalate?
You can request a quote for n-Butyl pivalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for n-Butyl pivalate?
Yes, KEHONG BIO provides custom synthesis services for n-Butyl pivalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.