3-Phenylpropyl isovalerate
TL;DR: 3-Phenylpropyl isovalerate (CAS 5452-07-3) 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-phenylpropyl 3-methylbutanoate
Also Known As: 3-Phenylpropyl isovalerate, 3-Phenylpropyl 3-methylbutanoate, Melleril, Hydrocinnamyl isovalerate, 3-Phenylpropyl isopentanoate
| Molecular Formula | C14H20O2 |
|---|---|
| Molecular Weight | 220.15 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 220.14633 |
| Heavy Atoms | 16 |
| Complexity | 193.0 |
| Boiling Point | 280.00 to 285.00 °C. @ 760.00 mm Hg |
| Density | 0.962-0.971 |
| Solubility | very slightly |
| Refractive Index | 1.482-1.489 |
Chemical Identifiers
| CAS Number | 5452-07-3 |
|---|---|
| SMILES | CC(C)CC(=O)OCCCC1=CC=CC=C1 |
| InChIKey | LBNFCOMOXOWXCD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Phenylpropyl isovalerate (CAS 5452-07-3), with molecular formula C14H20O2 and molecular weight 220.15 g/mol. IUPAC: 3-phenylpropyl 3-methylbutanoate.
Chemical Property Profile of 3-Phenylpropyl isovalerate
Property Insights of 3-Phenylpropyl isovalerate
The XLogP value of 3.8 indicates that 3-Phenylpropyl isovalerate 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-Phenylpropyl isovalerate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Phenylpropyl isovalerate 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-Phenylpropyl isovalerate?
The CAS number of 3-Phenylpropyl isovalerate is 5452-07-3.
What is the molecular formula of 3-Phenylpropyl isovalerate?
The molecular formula of 3-Phenylpropyl isovalerate is C14H20O2.
What is the molecular weight of 3-Phenylpropyl isovalerate?
The molecular weight of 3-Phenylpropyl isovalerate is 220.15 g/mol.
Where can I buy 3-Phenylpropyl isovalerate?
You can request a quote for 3-Phenylpropyl isovalerate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Phenylpropyl isovalerate?
Yes, KEHONG BIO provides custom synthesis services for 3-Phenylpropyl isovalerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.