3-METHYLBENZALACETONE
TL;DR: 3-METHYLBENZALACETONE (CAS 95416-57-2) is a chemical compound with molecular formula C11H12O and molecular weight 160.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3-methylphenyl)but-3-en-2-one
Also Known As: 3-METHYLBENZALACETONE, 3-Buten-2-one,4-(3-methylphenyl)-, (E)-4-(3-Methylphenyl)-but-3-en-2-one
| Molecular Formula | C11H12O |
|---|---|
| Molecular Weight | 160.09 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 160.08882 |
| Heavy Atoms | 12 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 95416-57-2 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C=CC(=O)C |
| InChIKey | MMKNUEPXVVBSGX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-METHYLBENZALACETONE (CAS 95416-57-2), with molecular formula C11H12O and molecular weight 160.09 g/mol. IUPAC: 4-(3-methylphenyl)but-3-en-2-one.
Chemical Property Profile of 3-METHYLBENZALACETONE
Property Insights of 3-METHYLBENZALACETONE
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-METHYLBENZALACETONE. With a topological polar surface area (TPSA) of 17.1 Ų, 3-METHYLBENZALACETONE exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-METHYLBENZALACETONE 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-METHYLBENZALACETONE?
The CAS number of 3-METHYLBENZALACETONE is 95416-57-2.
What is the molecular formula of 3-METHYLBENZALACETONE?
The molecular formula of 3-METHYLBENZALACETONE is C11H12O.
What is the molecular weight of 3-METHYLBENZALACETONE?
The molecular weight of 3-METHYLBENZALACETONE is 160.09 g/mol.
Where can I buy 3-METHYLBENZALACETONE?
You can request a quote for 3-METHYLBENZALACETONE directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-METHYLBENZALACETONE?
Yes, KEHONG BIO provides custom synthesis services for 3-METHYLBENZALACETONE and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.