Butanedioic acid, 2-methylene-, monobutyl ester
TL;DR: Butanedioic acid, 2-methylene-, monobutyl ester (CAS 6439-57-2) is a chemical compound with molecular formula C9H14O4 and molecular weight 186.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-butoxy-2-methylidene-4-oxobutanoic acid
Also Known As: Monobutyl Itaconate, Mono-butyl itaconate, 4-butoxy-2-methylene-4-oxobutanoic acid, MonobutylItaconate, Mono-n-butyl itaconate
| Molecular Formula | C9H14O4 |
|---|---|
| Molecular Weight | 186.09 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 186.0892 |
| Heavy Atoms | 13 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 6439-57-2 |
|---|---|
| SMILES | CCCCOC(=O)CC(=C)C(=O)O |
| InChIKey | VVAAYFMMXYRORI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanedioic acid, 2-methylene-, monobutyl ester (CAS 6439-57-2), with molecular formula C9H14O4 and molecular weight 186.09 g/mol. IUPAC: 4-butoxy-2-methylidene-4-oxobutanoic acid.
Chemical Property Profile of Butanedioic acid, 2-methylene-, monobutyl ester
Property Insights of Butanedioic acid, 2-methylene-, monobutyl ester
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanedioic acid, 2-methylene-, monobutyl ester. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Butanedioic acid, 2-methylene-, monobutyl ester. Following Lipinski's Rule of Five, Butanedioic acid, 2-methylene-, monobutyl ester has 1 hydrogen bond donor(s) and 4 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 Butanedioic acid, 2-methylene-, monobutyl ester?
The CAS number of Butanedioic acid, 2-methylene-, monobutyl ester is 6439-57-2.
What is the molecular formula of Butanedioic acid, 2-methylene-, monobutyl ester?
The molecular formula of Butanedioic acid, 2-methylene-, monobutyl ester is C9H14O4.
What is the molecular weight of Butanedioic acid, 2-methylene-, monobutyl ester?
The molecular weight of Butanedioic acid, 2-methylene-, monobutyl ester is 186.09 g/mol.
Where can I buy Butanedioic acid, 2-methylene-, monobutyl ester?
You can request a quote for Butanedioic acid, 2-methylene-, monobutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanedioic acid, 2-methylene-, monobutyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanedioic acid, 2-methylene-, monobutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.