Butyl methyl propanedioate
TL;DR: Butyl methyl propanedioate (CAS 80689-14-1) is a chemical compound with molecular formula C8H14O4 and molecular weight 174.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-O-butyl 1-O-methyl propanedioate
Also Known As: butyl methyl propanedioate, 3-O-butyl 1-O-methyl propanedioate, Malonsaeure-butylester-methylester, Propanedioic acid,1-butyl 3-methyl ester, RefChem:331053
| Molecular Formula | C8H14O4 |
|---|---|
| Molecular Weight | 174.09 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 174.0892 |
| Heavy Atoms | 12 |
| Complexity | 153.0 |
Chemical Identifiers
| CAS Number | 80689-14-1 |
|---|---|
| SMILES | CCCCOC(=O)CC(=O)OC |
| InChIKey | TWHYGPFXAZAPIG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl methyl propanedioate (CAS 80689-14-1), with molecular formula C8H14O4 and molecular weight 174.09 g/mol. IUPAC: 3-O-butyl 1-O-methyl propanedioate.
Chemical Property Profile of Butyl methyl propanedioate
Property Insights of Butyl methyl propanedioate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl methyl propanedioate. With a topological polar surface area (TPSA) of 52.6 Ų, Butyl methyl propanedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl methyl propanedioate has 0 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 Butyl methyl propanedioate?
The CAS number of Butyl methyl propanedioate is 80689-14-1.
What is the molecular formula of Butyl methyl propanedioate?
The molecular formula of Butyl methyl propanedioate is C8H14O4.
What is the molecular weight of Butyl methyl propanedioate?
The molecular weight of Butyl methyl propanedioate is 174.09 g/mol.
Where can I buy Butyl methyl propanedioate?
You can request a quote for Butyl methyl propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl methyl propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Butyl methyl propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.