Isobutyl isobutyrate
TL;DR: Isobutyl isobutyrate (CAS 97-85-8) 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.
2-methylpropyl 2-methylpropanoate
Also Known As: Isobutyl isobutyrate, Isobutyl isobutanoate, 2-Methylpropyl 2-methylpropanoate, Isobutyl 2-methylpropanoate, Isobutylisobutyrate
| Molecular Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.12 g/mol |
| LogP | 2.5 |
| 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 | 106.0 |
| Melting Point | -80.7 °C |
| Boiling Point | 148.7 °C at 760 mmHg |
| Density | 0.853 to 0.857 at 20.0 °C |
| Solubility | 0.5 G PER 100 ML WATER |
| Flash Point | 37.2 °C |
| Vapor Pressure | 4.33 [mmHg] |
| Refractive Index | 1.3999 @ 20 °C |
Chemical Identifiers
| CAS Number | 97-85-8 |
|---|---|
| SMILES | CC(C)COC(=O)C(C)C |
| InChIKey | RXGUIWHIADMCFC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl isobutyrate (CAS 97-85-8), with molecular formula C8H16O2 and molecular weight 144.12 g/mol. IUPAC: 2-methylpropyl 2-methylpropanoate.
Chemical Property Profile of Isobutyl isobutyrate
Property Insights of Isobutyl isobutyrate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl isobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl isobutyrate 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 Isobutyl isobutyrate?
The CAS number of Isobutyl isobutyrate is 97-85-8.
What is the molecular formula of Isobutyl isobutyrate?
The molecular formula of Isobutyl isobutyrate is C8H16O2.
What is the molecular weight of Isobutyl isobutyrate?
The molecular weight of Isobutyl isobutyrate is 144.12 g/mol.
Where can I buy Isobutyl isobutyrate?
You can request a quote for Isobutyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.