2-Ethyl-1-phenylbutane-1,3-dione
TL;DR: 2-Ethyl-1-phenylbutane-1,3-dione (CAS 39581-96-9) is a chemical compound with molecular formula C12H14O2 and molecular weight 190.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-ethyl-1-phenylbutane-1,3-dione
Also Known As: Athylbenzoylaceton, 2-ethyl-1-phenylbutane-1,3-dione, 1,3-Butanedione, 2-ethyl-1-phenyl-, 1-Phenyl-2-ethyl-1,3-butanedione, 1-Phenyl-2-ethylbutane-1,3-dione
| Molecular Formula | C12H14O2 |
|---|---|
| Molecular Weight | 190.10 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 190.09938 |
| Heavy Atoms | 14 |
| Complexity | 214.0 |
Chemical Identifiers
| CAS Number | 39581-96-9 |
|---|---|
| SMILES | CCC(C(=O)C)C(=O)C1=CC=CC=C1 |
| InChIKey | LPCGWVBPFSRIFF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Ethyl-1-phenylbutane-1,3-dione (CAS 39581-96-9), with molecular formula C12H14O2 and molecular weight 190.10 g/mol. IUPAC: 2-ethyl-1-phenylbutane-1,3-dione.
Chemical Property Profile of 2-Ethyl-1-phenylbutane-1,3-dione
Property Insights of 2-Ethyl-1-phenylbutane-1,3-dione
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Ethyl-1-phenylbutane-1,3-dione. With a topological polar surface area (TPSA) of 34.1 Ų, 2-Ethyl-1-phenylbutane-1,3-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Ethyl-1-phenylbutane-1,3-dione has 0 hydrogen bond donor(s) and 2 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-Ethyl-1-phenylbutane-1,3-dione?
The CAS number of 2-Ethyl-1-phenylbutane-1,3-dione is 39581-96-9.
What is the molecular formula of 2-Ethyl-1-phenylbutane-1,3-dione?
The molecular formula of 2-Ethyl-1-phenylbutane-1,3-dione is C12H14O2.
What is the molecular weight of 2-Ethyl-1-phenylbutane-1,3-dione?
The molecular weight of 2-Ethyl-1-phenylbutane-1,3-dione is 190.10 g/mol.
Where can I buy 2-Ethyl-1-phenylbutane-1,3-dione?
You can request a quote for 2-Ethyl-1-phenylbutane-1,3-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Ethyl-1-phenylbutane-1,3-dione?
Yes, KEHONG BIO provides custom synthesis services for 2-Ethyl-1-phenylbutane-1,3-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.