1,1-Dichloro-3,3-dimethyl-2-butanone
TL;DR: 1,1-Dichloro-3,3-dimethyl-2-butanone (CAS 22591-21-5) is a chemical compound with molecular formula C6H10Cl2O and molecular weight 168.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1-dichloro-3,3-dimethylbutan-2-one
Also Known As: Dichloropinacolin, 1,1-Dichloro-3,3-dimethylbutan-2-one, 1,1-Dichloropinacolin, Dichloropinakolin, Dichloropinacol
| Molecular Formula | C6H10Cl2O |
|---|---|
| Molecular Weight | 168.01 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 168.01086 |
| Heavy Atoms | 9 |
| Complexity | 113.0 |
Chemical Identifiers
| CAS Number | 22591-21-5 |
|---|---|
| SMILES | CC(C)(C)C(=O)C(Cl)Cl |
| InChIKey | UDWZXMQIEHAAQT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1-Dichloro-3,3-dimethyl-2-butanone (CAS 22591-21-5), with molecular formula C6H10Cl2O and molecular weight 168.01 g/mol. IUPAC: 1,1-dichloro-3,3-dimethylbutan-2-one.
Chemical Property Profile of 1,1-Dichloro-3,3-dimethyl-2-butanone
Property Insights of 1,1-Dichloro-3,3-dimethyl-2-butanone
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1-Dichloro-3,3-dimethyl-2-butanone. With a topological polar surface area (TPSA) of 17.1 Ų, 1,1-Dichloro-3,3-dimethyl-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1-Dichloro-3,3-dimethyl-2-butanone has 0 hydrogen bond donor(s) and 1 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 1,1-Dichloro-3,3-dimethyl-2-butanone?
The CAS number of 1,1-Dichloro-3,3-dimethyl-2-butanone is 22591-21-5.
What is the molecular formula of 1,1-Dichloro-3,3-dimethyl-2-butanone?
The molecular formula of 1,1-Dichloro-3,3-dimethyl-2-butanone is C6H10Cl2O.
What is the molecular weight of 1,1-Dichloro-3,3-dimethyl-2-butanone?
The molecular weight of 1,1-Dichloro-3,3-dimethyl-2-butanone is 168.01 g/mol.
Where can I buy 1,1-Dichloro-3,3-dimethyl-2-butanone?
You can request a quote for 1,1-Dichloro-3,3-dimethyl-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1-Dichloro-3,3-dimethyl-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 1,1-Dichloro-3,3-dimethyl-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.