3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
TL;DR: 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one (CAS 81944-08-3) 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.
3-butylidene-4,5-dihydro-2-benzofuran-1-one
Also Known As: Ligustilide, Z-ligustilide, cis-ligustilide, (Z)-Ligustilide, Ligustilide A
| Molecular Formula | C12H14O2 |
|---|---|
| Molecular Weight | 190.10 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 190.09938 |
| Heavy Atoms | 14 |
| Complexity | 345.0 |
Chemical Identifiers
| CAS Number | 81944-08-3 |
|---|---|
| SMILES | CCCC=C1C2=C(C=CCC2)C(=O)O1 |
| InChIKey | IQVQXVFMNOFTMU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one (CAS 81944-08-3), with molecular formula C12H14O2 and molecular weight 190.10 g/mol. IUPAC: 3-butylidene-4,5-dihydro-2-benzofuran-1-one.
Chemical Property Profile of 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
Property Insights of 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one 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 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one?
The CAS number of 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one is 81944-08-3.
What is the molecular formula of 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one?
The molecular formula of 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one is C12H14O2.
What is the molecular weight of 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one?
The molecular weight of 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one is 190.10 g/mol.
Where can I buy 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one?
You can request a quote for 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.