tert-Butyl propiolate
TL;DR: tert-Butyl propiolate (CAS 13831-03-3) is a chemical compound with molecular formula C7H10O2 and molecular weight 126.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl prop-2-ynoate
Also Known As: tert-Butyl propiolate, tert-butyl prop-2-ynoate, Propiolic acid tert-butyl ester, t-butyl propiolate, BOC-acetylene
| Molecular Formula | C7H10O2 |
|---|---|
| Molecular Weight | 126.07 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 126.06808 |
| Heavy Atoms | 9 |
| Complexity | 153.0 |
Chemical Identifiers
| CAS Number | 13831-03-3 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C#C |
| InChIKey | XGTPDIIFEPTULX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl propiolate (CAS 13831-03-3), with molecular formula C7H10O2 and molecular weight 126.07 g/mol. IUPAC: tert-butyl prop-2-ynoate.
Chemical Property Profile of tert-Butyl propiolate
Property Insights of tert-Butyl propiolate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl propiolate. With a topological polar surface area (TPSA) of 26.3 Ų, tert-Butyl propiolate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl propiolate 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 tert-Butyl propiolate?
The CAS number of tert-Butyl propiolate is 13831-03-3.
What is the molecular formula of tert-Butyl propiolate?
The molecular formula of tert-Butyl propiolate is C7H10O2.
What is the molecular weight of tert-Butyl propiolate?
The molecular weight of tert-Butyl propiolate is 126.07 g/mol.
Where can I buy tert-Butyl propiolate?
You can request a quote for tert-Butyl propiolate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl propiolate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl propiolate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.