4-(1,3-Benzodioxol-5-yl)-2-butanone
TL;DR: 4-(1,3-Benzodioxol-5-yl)-2-butanone (CAS 55418-52-5) 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.
4-(1,3-benzodioxol-5-yl)butan-2-one
Also Known As: PIPERONYL ACETONE, Piperonylacetone, dulcinyl, Heliotropyl acetone, Heliotropylacetone
| Molecular Formula | C11H12O3 |
|---|---|
| Molecular Weight | 192.08 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 192.07864 |
| Heavy Atoms | 14 |
| Complexity | 215.0 |
| Melting Point | 55 °C |
| Boiling Point | 176.00 °C. @ 17.00 mm Hg |
| Solubility | Soluble in oils; insoluble in water |
Chemical Identifiers
| CAS Number | 55418-52-5 |
|---|---|
| SMILES | CC(=O)CCC1=CC2=C(C=C1)OCO2 |
| InChIKey | TZJLGGWGVLADDN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(1,3-Benzodioxol-5-yl)-2-butanone (CAS 55418-52-5), with molecular formula C11H12O3 and molecular weight 192.08 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)butan-2-one.
Chemical Property Profile of 4-(1,3-Benzodioxol-5-yl)-2-butanone
Property Insights of 4-(1,3-Benzodioxol-5-yl)-2-butanone
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-Benzodioxol-5-yl)-2-butanone. With a topological polar surface area (TPSA) of 35.5 Ų, 4-(1,3-Benzodioxol-5-yl)-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(1,3-Benzodioxol-5-yl)-2-butanone 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 4-(1,3-Benzodioxol-5-yl)-2-butanone?
The CAS number of 4-(1,3-Benzodioxol-5-yl)-2-butanone is 55418-52-5.
What is the molecular formula of 4-(1,3-Benzodioxol-5-yl)-2-butanone?
The molecular formula of 4-(1,3-Benzodioxol-5-yl)-2-butanone is C11H12O3.
What is the molecular weight of 4-(1,3-Benzodioxol-5-yl)-2-butanone?
The molecular weight of 4-(1,3-Benzodioxol-5-yl)-2-butanone is 192.08 g/mol.
Where can I buy 4-(1,3-Benzodioxol-5-yl)-2-butanone?
You can request a quote for 4-(1,3-Benzodioxol-5-yl)-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-Benzodioxol-5-yl)-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-Benzodioxol-5-yl)-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.