2,2-Di-butyl methylmalonate
TL;DR: 2,2-Di-butyl methylmalonate (CAS 36602-12-7) is a chemical compound with molecular formula C12H22O4 and molecular weight 230.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-butyl-2-methoxycarbonylhexanoic acid
Also Known As: 2,2-Di-butyl methylmalonate, Di-n-butyl-malonsaeure-monomethylester, 2-Butyl-2-(methoxycarbonyl)hexanoic acid, 2-butyl-2-methoxycarbonylhexanoic acid, 2-Butyl-2-(methoxycarbonyl)hexanoic acid #
| Molecular Formula | C12H22O4 |
|---|---|
| Molecular Weight | 230.15 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 230.15181 |
| Heavy Atoms | 16 |
| Complexity | 227.0 |
Chemical Identifiers
| CAS Number | 36602-12-7 |
|---|---|
| SMILES | CCCCC(CCCC)(C(=O)O)C(=O)OC |
| InChIKey | HSDSFUASELPQFP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2-Di-butyl methylmalonate (CAS 36602-12-7), with molecular formula C12H22O4 and molecular weight 230.15 g/mol. IUPAC: 2-butyl-2-methoxycarbonylhexanoic acid.
Chemical Property Profile of 2,2-Di-butyl methylmalonate
Property Insights of 2,2-Di-butyl methylmalonate
The XLogP value of 3.6 indicates that 2,2-Di-butyl methylmalonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,2-Di-butyl methylmalonate. Following Lipinski's Rule of Five, 2,2-Di-butyl methylmalonate 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 2,2-Di-butyl methylmalonate?
The CAS number of 2,2-Di-butyl methylmalonate is 36602-12-7.
What is the molecular formula of 2,2-Di-butyl methylmalonate?
The molecular formula of 2,2-Di-butyl methylmalonate is C12H22O4.
What is the molecular weight of 2,2-Di-butyl methylmalonate?
The molecular weight of 2,2-Di-butyl methylmalonate is 230.15 g/mol.
Where can I buy 2,2-Di-butyl methylmalonate?
You can request a quote for 2,2-Di-butyl methylmalonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2-Di-butyl methylmalonate?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Di-butyl methylmalonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.