3-Phenylbutyl isobutyrate
TL;DR: 3-Phenylbutyl isobutyrate (CAS 84642-66-0) is a chemical compound with molecular formula C14H20O2 and molecular weight 220.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-phenylbutyl 2-methylpropanoate
Also Known As: 3-Phenylbutyl isobutyrate, 3-phenylbutyl 2-methylpropanoate, EINECS 283-443-4, 2-Methylpropanoic acid 3-phenylbutyl ester, Propanoic acid,2-methyl-, 3-phenylbutyl ester
| Molecular Formula | C14H20O2 |
|---|---|
| Molecular Weight | 220.15 g/mol |
| LogP | 3.3794 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 220.14633 |
| Heavy Atoms | 16 |
| Complexity | 316.76703 |
Chemical Identifiers
| CAS Number | 84642-66-0 |
|---|---|
| SMILES | CC(C)C(=O)OCCC(C)C1=CC=CC=C1 |
Product Overview
3-Phenylbutyl isobutyrate (CAS 84642-66-0), with molecular formula C14H20O2 and molecular weight 220.15 g/mol. IUPAC: 3-phenylbutyl 2-methylpropanoate.
Chemical Property Profile of 3-Phenylbutyl isobutyrate
Property Insights of 3-Phenylbutyl isobutyrate
The XLogP value of 3.3794 indicates that 3-Phenylbutyl isobutyrate 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-Phenylbutyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Phenylbutyl 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 3-Phenylbutyl isobutyrate?
The CAS number of 3-Phenylbutyl isobutyrate is 84642-66-0.
What is the molecular formula of 3-Phenylbutyl isobutyrate?
The molecular formula of 3-Phenylbutyl isobutyrate is C14H20O2.
What is the molecular weight of 3-Phenylbutyl isobutyrate?
The molecular weight of 3-Phenylbutyl isobutyrate is 220.15 g/mol.
Where can I buy 3-Phenylbutyl isobutyrate?
You can request a quote for 3-Phenylbutyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Phenylbutyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 3-Phenylbutyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.