4-(2,3,6-Trimethylphenyl)-2-butanone
TL;DR: 4-(2,3,6-Trimethylphenyl)-2-butanone (CAS 58720-40-4) is a chemical compound with molecular formula C13H18O and molecular weight 190.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2,3,6-trimethylphenyl)butan-2-one
Also Known As: 4-(2,3,6-Trimethylphenyl)-2-butanone, 4-(2,3,6-trimethylphenyl)butan-2-one, 3-Butanone,1-(2,3,6-trimethylphenyl)-, 3-Butanone,1-(2,3,6-trimethylphenyl), 2-Butanone, 4-(2,3,6-trimethylphenyl)-
| Molecular Formula | C13H18O |
|---|---|
| Molecular Weight | 190.14 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 190.13577 |
| Heavy Atoms | 14 |
| Complexity | 197.0 |
Chemical Identifiers
| CAS Number | 58720-40-4 |
|---|---|
| SMILES | CC1=C(C(=C(C=C1)C)CCC(=O)C)C |
| InChIKey | YTAQPZUVJBPHEJ-UHFFFAOYSA-N |
Product Overview
4-(2,3,6-Trimethylphenyl)-2-butanone (CAS 58720-40-4), with molecular formula C13H18O and molecular weight 190.14 g/mol. IUPAC: 4-(2,3,6-trimethylphenyl)butan-2-one.
Chemical Property Profile of 4-(2,3,6-Trimethylphenyl)-2-butanone
Property Insights of 4-(2,3,6-Trimethylphenyl)-2-butanone
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2,3,6-Trimethylphenyl)-2-butanone. With a topological polar surface area (TPSA) of 17.1 Ų, 4-(2,3,6-Trimethylphenyl)-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(2,3,6-Trimethylphenyl)-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 4-(2,3,6-Trimethylphenyl)-2-butanone?
The CAS number of 4-(2,3,6-Trimethylphenyl)-2-butanone is 58720-40-4.
What is the molecular formula of 4-(2,3,6-Trimethylphenyl)-2-butanone?
The molecular formula of 4-(2,3,6-Trimethylphenyl)-2-butanone is C13H18O.
What is the molecular weight of 4-(2,3,6-Trimethylphenyl)-2-butanone?
The molecular weight of 4-(2,3,6-Trimethylphenyl)-2-butanone is 190.14 g/mol.
Where can I buy 4-(2,3,6-Trimethylphenyl)-2-butanone?
You can request a quote for 4-(2,3,6-Trimethylphenyl)-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2,3,6-Trimethylphenyl)-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 4-(2,3,6-Trimethylphenyl)-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.