2-(3-Oxobutyl)phenyl acetate
TL;DR: 2-(3-Oxobutyl)phenyl acetate (CAS 91496-46-7) is a chemical compound with molecular formula C12H14O3 and molecular weight 206.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(3-oxobutyl)phenyl] acetate
Also Known As: 2-(3-oxobutyl)phenyl acetate, [2-(3-oxobutyl)phenyl] acetate
| Molecular Formula | C12H14O3 |
|---|---|
| Molecular Weight | 206.09 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.0943 |
| Heavy Atoms | 15 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 91496-46-7 |
|---|---|
| SMILES | CC(=O)CCC1=CC=CC=C1OC(=O)C |
| InChIKey | CEBURHPLEHUYCC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(3-Oxobutyl)phenyl acetate (CAS 91496-46-7), with molecular formula C12H14O3 and molecular weight 206.09 g/mol. IUPAC: [2-(3-oxobutyl)phenyl] acetate.
Chemical Property Profile of 2-(3-Oxobutyl)phenyl acetate
Property Insights of 2-(3-Oxobutyl)phenyl acetate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(3-Oxobutyl)phenyl acetate. With a topological polar surface area (TPSA) of 43.4 Ų, 2-(3-Oxobutyl)phenyl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(3-Oxobutyl)phenyl acetate has 0 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 2-(3-Oxobutyl)phenyl acetate?
The CAS number of 2-(3-Oxobutyl)phenyl acetate is 91496-46-7.
What is the molecular formula of 2-(3-Oxobutyl)phenyl acetate?
The molecular formula of 2-(3-Oxobutyl)phenyl acetate is C12H14O3.
What is the molecular weight of 2-(3-Oxobutyl)phenyl acetate?
The molecular weight of 2-(3-Oxobutyl)phenyl acetate is 206.09 g/mol.
Where can I buy 2-(3-Oxobutyl)phenyl acetate?
You can request a quote for 2-(3-Oxobutyl)phenyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(3-Oxobutyl)phenyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 2-(3-Oxobutyl)phenyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.