3-Methylhexanoic acid
TL;DR: 3-Methylhexanoic acid (CAS 3780-58-3) is a chemical compound with molecular formula C7H14O2 and molecular weight 130.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylhexanoic acid
Also Known As: 3-Methylhexanoic acid, 3-Methylcaproic acid, 3-Methylhexylic acid, 3-METHYLHEXANOICACID, 3-methyl-hexanoic acid
| Molecular Formula | C7H14O2 |
|---|---|
| Molecular Weight | 130.10 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 130.09938 |
| Heavy Atoms | 9 |
| Complexity | 88.0 |
Chemical Identifiers
| CAS Number | 3780-58-3 |
|---|---|
| SMILES | CCCC(C)CC(=O)O |
| InChIKey | NZQMQVJXSRMTCJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylhexanoic acid (CAS 3780-58-3), with molecular formula C7H14O2 and molecular weight 130.10 g/mol. IUPAC: 3-methylhexanoic acid.
Chemical Property Profile of 3-Methylhexanoic acid
Property Insights of 3-Methylhexanoic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methylhexanoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Methylhexanoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylhexanoic acid has 1 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-Methylhexanoic acid?
The CAS number of 3-Methylhexanoic acid is 3780-58-3.
What is the molecular formula of 3-Methylhexanoic acid?
The molecular formula of 3-Methylhexanoic acid is C7H14O2.
What is the molecular weight of 3-Methylhexanoic acid?
The molecular weight of 3-Methylhexanoic acid is 130.10 g/mol.
Where can I buy 3-Methylhexanoic acid?
You can request a quote for 3-Methylhexanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylhexanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylhexanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.