Isohexyl acetate
TL;DR: Isohexyl acetate (CAS 628-95-5) is a chemical compound with molecular formula C8H16O2 and molecular weight 144.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylpentyl acetate
Also Known As: isohexyl acetate, i-Hexylacetat, 4-methylpentyl acetate, 4-methyl-1-pentyl acetate, Acetic acid, isohexyl ester
| Molecular Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.12 g/mol |
| LogP | 1.9857 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 144.11504 |
| Heavy Atoms | 10 |
| Complexity | 97.43071 |
Chemical Identifiers
| CAS Number | 628-95-5 |
|---|---|
| SMILES | CC(C)CCCOC(=O)C |
Product Overview
Isohexyl acetate (CAS 628-95-5), with molecular formula C8H16O2 and molecular weight 144.12 g/mol. IUPAC: 4-methylpentyl acetate.
Chemical Property Profile of Isohexyl acetate
Property Insights of Isohexyl acetate
The XLogP value of 1.9857 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isohexyl acetate. With a topological polar surface area (TPSA) of 26.3 Ų, Isohexyl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isohexyl acetate 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 Isohexyl acetate?
The CAS number of Isohexyl acetate is 628-95-5.
What is the molecular formula of Isohexyl acetate?
The molecular formula of Isohexyl acetate is C8H16O2.
What is the molecular weight of Isohexyl acetate?
The molecular weight of Isohexyl acetate is 144.12 g/mol.
Where can I buy Isohexyl acetate?
You can request a quote for Isohexyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isohexyl acetate?
Yes, KEHONG BIO provides custom synthesis services for Isohexyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.