Heptanoic acid, 3-methyl-, 1-methylpropyl ester
TL;DR: Heptanoic acid, 3-methyl-, 1-methylpropyl ester (CAS 16253-72-8) is a chemical compound with molecular formula C12H24O2 and molecular weight 200.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl 3-methylheptanoate
Also Known As: sec-butyl 3-methylheptanoate, butan-2-yl 3-methylheptanoate, 3-Methylheptanoic acid sec-butyl ester, Heptanoic acid, 3-methyl-, sec-butyl ester, 3-Methylenanthic acid sec-butyl ester
| Molecular Formula | C12H24O2 |
|---|---|
| Molecular Weight | 200.18 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 200.17763 |
| Heavy Atoms | 14 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 16253-72-8 |
|---|---|
| SMILES | CCCCC(C)CC(=O)OC(C)CC |
| InChIKey | OARSNTXAKATCPL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Heptanoic acid, 3-methyl-, 1-methylpropyl ester (CAS 16253-72-8), with molecular formula C12H24O2 and molecular weight 200.18 g/mol. IUPAC: butan-2-yl 3-methylheptanoate.
Chemical Property Profile of Heptanoic acid, 3-methyl-, 1-methylpropyl ester
Property Insights of Heptanoic acid, 3-methyl-, 1-methylpropyl ester
The XLogP value of 4.3 indicates that Heptanoic acid, 3-methyl-, 1-methylpropyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Heptanoic acid, 3-methyl-, 1-methylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Heptanoic acid, 3-methyl-, 1-methylpropyl ester 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 Heptanoic acid, 3-methyl-, 1-methylpropyl ester?
The CAS number of Heptanoic acid, 3-methyl-, 1-methylpropyl ester is 16253-72-8.
What is the molecular formula of Heptanoic acid, 3-methyl-, 1-methylpropyl ester?
The molecular formula of Heptanoic acid, 3-methyl-, 1-methylpropyl ester is C12H24O2.
What is the molecular weight of Heptanoic acid, 3-methyl-, 1-methylpropyl ester?
The molecular weight of Heptanoic acid, 3-methyl-, 1-methylpropyl ester is 200.18 g/mol.
Where can I buy Heptanoic acid, 3-methyl-, 1-methylpropyl ester?
You can request a quote for Heptanoic acid, 3-methyl-, 1-methylpropyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heptanoic acid, 3-methyl-, 1-methylpropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Heptanoic acid, 3-methyl-, 1-methylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.