Butanoic acid, 4-(3-oxobutyl)phenyl ester
TL;DR: Butanoic acid, 4-(3-oxobutyl)phenyl ester (CAS 72727-70-9) is a chemical compound with molecular formula C14H18O3 and molecular weight 234.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(3-oxobutyl)phenyl] butanoate
Also Known As: 4-(3-Oxobutyl)phenyl butyrate, [4-(3-oxobutyl)phenyl] butanoate, 4-(4-(Butyryloxy)phenyl)-2-butanone, Butanoic acid, 4-(3-oxobutyl)phenyl ester, 4-(3-OXOBUTYL)PHENYL BUTANOATE
| Molecular Formula | C14H18O3 |
|---|---|
| Molecular Weight | 234.13 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 234.1256 |
| Heavy Atoms | 17 |
| Complexity | 252.0 |
Chemical Identifiers
| CAS Number | 72727-70-9 |
|---|---|
| SMILES | CCCC(=O)OC1=CC=C(C=C1)CCC(=O)C |
| InChIKey | HFHMAFJEDGPVNB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanoic acid, 4-(3-oxobutyl)phenyl ester (CAS 72727-70-9), with molecular formula C14H18O3 and molecular weight 234.13 g/mol. IUPAC: [4-(3-oxobutyl)phenyl] butanoate.
Chemical Property Profile of Butanoic acid, 4-(3-oxobutyl)phenyl ester
Property Insights of Butanoic acid, 4-(3-oxobutyl)phenyl ester
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 4-(3-oxobutyl)phenyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, Butanoic acid, 4-(3-oxobutyl)phenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 4-(3-oxobutyl)phenyl ester 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 Butanoic acid, 4-(3-oxobutyl)phenyl ester?
The CAS number of Butanoic acid, 4-(3-oxobutyl)phenyl ester is 72727-70-9.
What is the molecular formula of Butanoic acid, 4-(3-oxobutyl)phenyl ester?
The molecular formula of Butanoic acid, 4-(3-oxobutyl)phenyl ester is C14H18O3.
What is the molecular weight of Butanoic acid, 4-(3-oxobutyl)phenyl ester?
The molecular weight of Butanoic acid, 4-(3-oxobutyl)phenyl ester is 234.13 g/mol.
Where can I buy Butanoic acid, 4-(3-oxobutyl)phenyl ester?
You can request a quote for Butanoic acid, 4-(3-oxobutyl)phenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 4-(3-oxobutyl)phenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 4-(3-oxobutyl)phenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.