Benzyl acetoacetate
TL;DR: Benzyl acetoacetate (CAS 38432-58-5) is a chemical compound with molecular formula C11H12O3 and molecular weight 192.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 3-oxobutanoate
Also Known As: Benzyl acetoacetate, Benzyl 3-oxobutanoate, Benzyl acetylacetate, Acetoacetic acid benzyl ester, Phenylmethyl 3-oxobutanoate
| Molecular Formula | C11H12O3 |
|---|---|
| Molecular Weight | 192.08 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 192.07864 |
| Heavy Atoms | 14 |
| Complexity | 205.0 |
| Melting Point | 162.00 to 164.00 °C. @ 16.00 mm Hg |
| Boiling Point | 156.00 to 159.00 °C. @ 10.00 mm Hg |
| Density | 1.112-1.120 |
| Solubility | insoluble in water; soluble in organic solvents, oils |
| Refractive Index | 1.498-1.520 |
Chemical Identifiers
| CAS Number | 38432-58-5 |
|---|---|
| SMILES | CC(=O)CC(=O)OCC1=CC=CC=C1 |
| InChIKey | WOFAGNLBCJWEOE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl acetoacetate (CAS 38432-58-5), with molecular formula C11H12O3 and molecular weight 192.08 g/mol. IUPAC: benzyl 3-oxobutanoate.
Chemical Property Profile of Benzyl acetoacetate
Property Insights of Benzyl acetoacetate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Benzyl acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl acetoacetate 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 Benzyl acetoacetate?
The CAS number of Benzyl acetoacetate is 38432-58-5.
What is the molecular formula of Benzyl acetoacetate?
The molecular formula of Benzyl acetoacetate is C11H12O3.
What is the molecular weight of Benzyl acetoacetate?
The molecular weight of Benzyl acetoacetate is 192.08 g/mol.
Where can I buy Benzyl acetoacetate?
You can request a quote for Benzyl acetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.