3-Methyl-1-hexyne
TL;DR: 3-Methyl-1-hexyne (CAS 40276-93-5) is a chemical compound with molecular formula C7H12 and molecular weight 96.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylhex-1-yne
Also Known As: 3-Methyl-1-hexyne, 3-methylhex-1-yne, 1-Hexyne, 3-methyl-, 1-Hexyne, 3-methyl- (9CI), 3-Methyl-1-hexyne, technical grade
| Molecular Formula | C7H12 |
|---|---|
| Molecular Weight | 96.09 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 2 |
| Exact Mass | 96.0939 |
| Heavy Atoms | 7 |
| Complexity | 73.0 |
Chemical Identifiers
| CAS Number | 40276-93-5 |
|---|---|
| SMILES | CCCC(C)C#C |
| InChIKey | OPZULQHRFNTFFZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-1-hexyne (CAS 40276-93-5), with molecular formula C7H12 and molecular weight 96.09 g/mol. IUPAC: 3-methylhex-1-yne.
Chemical Property Profile of 3-Methyl-1-hexyne
Property Insights of 3-Methyl-1-hexyne
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-1-hexyne. With a topological polar surface area (TPSA) of 0.0 Ų, 3-Methyl-1-hexyne exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-1-hexyne has 0 hydrogen bond donor(s) and 0 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-Methyl-1-hexyne?
The CAS number of 3-Methyl-1-hexyne is 40276-93-5.
What is the molecular formula of 3-Methyl-1-hexyne?
The molecular formula of 3-Methyl-1-hexyne is C7H12.
What is the molecular weight of 3-Methyl-1-hexyne?
The molecular weight of 3-Methyl-1-hexyne is 96.09 g/mol.
Where can I buy 3-Methyl-1-hexyne?
You can request a quote for 3-Methyl-1-hexyne directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-1-hexyne?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-1-hexyne and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.