Butyl acetoacetate
TL;DR: Butyl acetoacetate (CAS 591-60-6) is a chemical compound with molecular formula C8H14O3 and molecular weight 158.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 3-oxobutanoate
Also Known As: Butyl acetoacetate, Butyl 3-oxobutanoate, Butyl 3-oxobutyrate, Butyl 3-ketobutyrate, Acetoacetic acid, butyl ester
| Molecular Formula | C8H14O3 |
|---|---|
| Molecular Weight | 158.09 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 158.0943 |
| Heavy Atoms | 11 |
| Complexity | 140.0 |
| Melting Point | -35.6 °C |
| Boiling Point | 100.00 to 103.00 °C. @ 16.00 mm Hg |
| Density | 0.976 |
| Solubility | insoluble in water; soluble in alcohol and oil |
| Refractive Index | 1.425-1.435 |
Chemical Identifiers
| CAS Number | 591-60-6 |
|---|---|
| SMILES | CCCCOC(=O)CC(=O)C |
| InChIKey | REIYHFWZISXFKU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl acetoacetate (CAS 591-60-6), with molecular formula C8H14O3 and molecular weight 158.09 g/mol. IUPAC: butyl 3-oxobutanoate.
Chemical Property Profile of Butyl acetoacetate
Property Insights of Butyl acetoacetate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Butyl acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl 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 Butyl acetoacetate?
The CAS number of Butyl acetoacetate is 591-60-6.
What is the molecular formula of Butyl acetoacetate?
The molecular formula of Butyl acetoacetate is C8H14O3.
What is the molecular weight of Butyl acetoacetate?
The molecular weight of Butyl acetoacetate is 158.09 g/mol.
Where can I buy Butyl acetoacetate?
You can request a quote for Butyl acetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Butyl acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.