异香草乙酮
TL;DR: 异香草乙酮 (CAS 6100-74-9) is a chemical compound with molecular formula C9H10O3 and molecular weight 166.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异香草乙酮
1-(3-hydroxy-4-methoxyphenyl)ethanone
Also Known As: 3'-Hydroxy-4'-methoxyacetophenone, isoacetovanillone, 1-(3-Hydroxy-4-methoxyphenyl)ethanone, acetoisovanillone, 3-Hydroxy-4-methoxyacetophenone
| Molecular Formula | C9H10O3 |
|---|---|
| Molecular Weight | 166.06 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 166.06299 |
| Heavy Atoms | 12 |
| Complexity | 167.0 |
Chemical Identifiers
| CAS Number | 6100-74-9 |
|---|---|
| SMILES | CC(=O)C1=CC(=C(C=C1)OC)O |
| InChIKey | YLTGFGDODHXMFB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异香草乙酮 (CAS 6100-74-9), with molecular formula C9H10O3 and molecular weight 166.06 g/mol. IUPAC: 1-(3-hydroxy-4-methoxyphenyl)ethanone.
Chemical Property Profile of 异香草乙酮
Property Insights of 异香草乙酮
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异香草乙酮. With a topological polar surface area (TPSA) of 46.5 Ų, 异香草乙酮 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异香草乙酮 has 1 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 异香草乙酮?
The CAS number of 异香草乙酮 is 6100-74-9.
What is the molecular formula of 异香草乙酮?
The molecular formula of 异香草乙酮 is C9H10O3.
What is the molecular weight of 异香草乙酮?
The molecular weight of 异香草乙酮 is 166.06 g/mol.
Where can I buy 异香草乙酮?
You can request a quote for 异香草乙酮 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异香草乙酮?
Yes, KEHONG BIO provides custom synthesis services for 异香草乙酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.