Tert-butyl 2-acetoxypropanoate
TL;DR: Tert-butyl 2-acetoxypropanoate (CAS 120444-05-5) is a chemical compound with molecular formula C9H16O4 and molecular weight 188.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-acetyloxypropanoate
Also Known As: tert-butyl 2-acetoxypropanoate, tert-butyl 2-acetyloxypropanoate, tert-Butyl (R)-2-acetoxypropanoate, tert-Butyl (S)-2-acetoxypropanoate, 2-Acetyloxypropanoic acid tert-butyl ester
| Molecular Formula | C9H16O4 |
|---|---|
| Molecular Weight | 188.10 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 188.10486 |
| Heavy Atoms | 13 |
| Complexity | 202.0 |
Chemical Identifiers
| CAS Number | 120444-05-5 |
|---|---|
| SMILES | CC(C(=O)OC(C)(C)C)OC(=O)C |
| InChIKey | PHNMHWJIWPTKNO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tert-butyl 2-acetoxypropanoate (CAS 120444-05-5), with molecular formula C9H16O4 and molecular weight 188.10 g/mol. IUPAC: tert-butyl 2-acetyloxypropanoate.
Chemical Property Profile of Tert-butyl 2-acetoxypropanoate
Property Insights of Tert-butyl 2-acetoxypropanoate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-butyl 2-acetoxypropanoate. With a topological polar surface area (TPSA) of 52.6 Ų, Tert-butyl 2-acetoxypropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-butyl 2-acetoxypropanoate has 0 hydrogen bond donor(s) and 4 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 2-acetoxypropanoate?
The CAS number of Tert-butyl 2-acetoxypropanoate is 120444-05-5.
What is the molecular formula of Tert-butyl 2-acetoxypropanoate?
The molecular formula of Tert-butyl 2-acetoxypropanoate is C9H16O4.
What is the molecular weight of Tert-butyl 2-acetoxypropanoate?
The molecular weight of Tert-butyl 2-acetoxypropanoate is 188.10 g/mol.
Where can I buy Tert-butyl 2-acetoxypropanoate?
You can request a quote for Tert-butyl 2-acetoxypropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tert-butyl 2-acetoxypropanoate?
Yes, KEHONG BIO provides custom synthesis services for Tert-butyl 2-acetoxypropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.