2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
TL;DR: 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one (CAS 119322-99-5) is a chemical compound with molecular formula C9H14O3 and molecular weight 170.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-tert-butyl-6-methyl-1,3-dioxin-4-one
Also Known As: 2-tert-butyl-6-methyl-1,3-dioxin-4-one, 2-tert-Butyl-6-methyl-4H-1,3-dioxin-4-one, (R)-2-tert-Butyl-6-methyl-1,3-dioxin-4-one, 2-tert-butyl-6-methyl-2,4-dihydro-1,3-dioxin-4-one, 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
| Molecular Formula | C9H14O3 |
|---|---|
| Molecular Weight | 170.09 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 170.0943 |
| Heavy Atoms | 12 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 119322-99-5 |
|---|---|
| SMILES | CC1=CC(=O)OC(O1)C(C)(C)C |
| InChIKey | HWPXDBBVCANLFT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one (CAS 119322-99-5), with molecular formula C9H14O3 and molecular weight 170.09 g/mol. IUPAC: 2-tert-butyl-6-methyl-1,3-dioxin-4-one.
Chemical Property Profile of 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
Property Insights of 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one. With a topological polar surface area (TPSA) of 35.5 Ų, 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one has 0 hydrogen bond donor(s) and 3 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 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one?
The CAS number of 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one is 119322-99-5.
What is the molecular formula of 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one?
The molecular formula of 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one is C9H14O3.
What is the molecular weight of 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one?
The molecular weight of 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one is 170.09 g/mol.
Where can I buy 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one?
You can request a quote for 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.