4-tert-Butylcaprolactone
TL;DR: 4-tert-Butylcaprolactone (CAS 34680-83-6) is a chemical compound with molecular formula C10H18O2 and molecular weight 170.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-tert-butyloxepan-2-one
Also Known As: 5-tert-butyloxepan-2-one, 5-tert-Butyl-2-oxepanone, 4-tert-butylcaprolactone, 5-tert-butyl-oxepan-2-one, 2-Oxepanone, 5-(1,1-dimethylethyl)-
| Molecular Formula | C10H18O2 |
|---|---|
| Molecular Weight | 170.13 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 170.13068 |
| Heavy Atoms | 12 |
| Complexity | 167.0 |
Chemical Identifiers
| CAS Number | 34680-83-6 |
|---|---|
| SMILES | CC(C)(C)C1CCC(=O)OCC1 |
| InChIKey | XFKCBMHHCWKGMQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-tert-Butylcaprolactone (CAS 34680-83-6), with molecular formula C10H18O2 and molecular weight 170.13 g/mol. IUPAC: 5-tert-butyloxepan-2-one.
Chemical Property Profile of 4-tert-Butylcaprolactone
Property Insights of 4-tert-Butylcaprolactone
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-tert-Butylcaprolactone. With a topological polar surface area (TPSA) of 26.3 Ų, 4-tert-Butylcaprolactone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-tert-Butylcaprolactone 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 4-tert-Butylcaprolactone?
The CAS number of 4-tert-Butylcaprolactone is 34680-83-6.
What is the molecular formula of 4-tert-Butylcaprolactone?
The molecular formula of 4-tert-Butylcaprolactone is C10H18O2.
What is the molecular weight of 4-tert-Butylcaprolactone?
The molecular weight of 4-tert-Butylcaprolactone is 170.13 g/mol.
Where can I buy 4-tert-Butylcaprolactone?
You can request a quote for 4-tert-Butylcaprolactone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-tert-Butylcaprolactone?
Yes, KEHONG BIO provides custom synthesis services for 4-tert-Butylcaprolactone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.