3-(Tert-butyl)cyclohexanone
TL;DR: 3-(Tert-butyl)cyclohexanone (CAS 936-99-2) is a chemical compound with molecular formula CC(C)(C)C1CCCC(=O)C1 and molecular weight 154.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-tert-butylcyclohexan-1-one
Also Known As: 3-(TERT-BUTYL)CYCLOHEXANONE, 3-tert-butylcyclohexan-1-one, 3-tert-Butylcyclohexanone, Cyclohexanone, 3-(1,1-dimethylethyl)-, 3-t-butylcyclohexanone
| Molecular Formula | CC(C)(C)C1CCCC(=O)C1 |
|---|---|
| Molecular Weight | 154.14 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 154.13577 |
| Heavy Atoms | 11 |
| Complexity | 153.0 |
Chemical Identifiers
| CAS Number | 936-99-2 |
|---|---|
| SMILES | CC(C)(C)C1CCCC(=O)C1 |
| InChIKey | YJZOKOQSQKNYLW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Tert-butyl)cyclohexanone (CAS 936-99-2), with molecular formula CC(C)(C)C1CCCC(=O)C1 and molecular weight 154.14 g/mol. IUPAC: 3-tert-butylcyclohexan-1-one.
Chemical Property Profile of 3-(Tert-butyl)cyclohexanone
Property Insights of 3-(Tert-butyl)cyclohexanone
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Tert-butyl)cyclohexanone. With a topological polar surface area (TPSA) of 17.1 Ų, 3-(Tert-butyl)cyclohexanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Tert-butyl)cyclohexanone 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 3-(Tert-butyl)cyclohexanone?
The CAS number of 3-(Tert-butyl)cyclohexanone is 936-99-2.
What is the molecular formula of 3-(Tert-butyl)cyclohexanone?
The molecular formula of 3-(Tert-butyl)cyclohexanone is CC(C)(C)C1CCCC(=O)C1.
What is the molecular weight of 3-(Tert-butyl)cyclohexanone?
The molecular weight of 3-(Tert-butyl)cyclohexanone is 154.14 g/mol.
Where can I buy 3-(Tert-butyl)cyclohexanone?
You can request a quote for 3-(Tert-butyl)cyclohexanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Tert-butyl)cyclohexanone?
Yes, KEHONG BIO provides custom synthesis services for 3-(Tert-butyl)cyclohexanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.