3-Pentenoic acid, 2-methyl-, hexyl ester
TL;DR: 3-Pentenoic acid, 2-methyl-, hexyl ester (CAS 58625-95-9) is a chemical compound with molecular formula C12H22O2 and molecular weight 198.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 2-methylpent-3-enoate
Also Known As: hexyl 2-methylpent-3-enoate, Hexyl 2-methyl-3-pentenoate, Hexyl-2-methyl-3-pentenoat, 3-Pentenoic acid, 2-methyl-, hexyl ester, FEMA No. 3693
| Molecular Formula | C12H22O2 |
|---|---|
| Molecular Weight | 198.16 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 198.16199 |
| Heavy Atoms | 14 |
| Complexity | 173.0 |
Chemical Identifiers
| CAS Number | 58625-95-9 |
|---|---|
| SMILES | CCCCCCOC(=O)C(C)C=CC |
| InChIKey | BSKRYZBCMPUFRS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Pentenoic acid, 2-methyl-, hexyl ester (CAS 58625-95-9), with molecular formula C12H22O2 and molecular weight 198.16 g/mol. IUPAC: hexyl 2-methylpent-3-enoate.
Chemical Property Profile of 3-Pentenoic acid, 2-methyl-, hexyl ester
Property Insights of 3-Pentenoic acid, 2-methyl-, hexyl ester
The XLogP value of 4.0 indicates that 3-Pentenoic acid, 2-methyl-, hexyl 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, 3-Pentenoic acid, 2-methyl-, hexyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Pentenoic acid, 2-methyl-, hexyl 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 3-Pentenoic acid, 2-methyl-, hexyl ester?
The CAS number of 3-Pentenoic acid, 2-methyl-, hexyl ester is 58625-95-9.
What is the molecular formula of 3-Pentenoic acid, 2-methyl-, hexyl ester?
The molecular formula of 3-Pentenoic acid, 2-methyl-, hexyl ester is C12H22O2.
What is the molecular weight of 3-Pentenoic acid, 2-methyl-, hexyl ester?
The molecular weight of 3-Pentenoic acid, 2-methyl-, hexyl ester is 198.16 g/mol.
Where can I buy 3-Pentenoic acid, 2-methyl-, hexyl ester?
You can request a quote for 3-Pentenoic acid, 2-methyl-, hexyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Pentenoic acid, 2-methyl-, hexyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Pentenoic acid, 2-methyl-, hexyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.