3-甲基丁酸1-苯乙酯
TL;DR: 3-甲基丁酸1-苯乙酯 (CAS 56961-73-0) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-甲基丁酸1-苯乙酯
1-phenylethyl 3-methylbutanoate
Also Known As: 1-phenylethyl 3-methylbutanoate, 1-Phenylethyl isovalerate, STYRALLYL ISOVALERATE, Phenylethyl isovalerate, beta-Phenetyl isovalerate
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.13068 |
| Heavy Atoms | 15 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 56961-73-0 |
|---|---|
| SMILES | CC(C)CC(=O)OC(C)C1=CC=CC=C1 |
| InChIKey | WYWVAOQKWGNZHN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-甲基丁酸1-苯乙酯 (CAS 56961-73-0), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: 1-phenylethyl 3-methylbutanoate.
Chemical Property Profile of 3-甲基丁酸1-苯乙酯
Property Insights of 3-甲基丁酸1-苯乙酯
The XLogP value of 3.3 indicates that 3-甲基丁酸1-苯乙酯 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-甲基丁酸1-苯乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-甲基丁酸1-苯乙酯 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-甲基丁酸1-苯乙酯?
The CAS number of 3-甲基丁酸1-苯乙酯 is 56961-73-0.
What is the molecular formula of 3-甲基丁酸1-苯乙酯?
The molecular formula of 3-甲基丁酸1-苯乙酯 is C13H18O2.
What is the molecular weight of 3-甲基丁酸1-苯乙酯?
The molecular weight of 3-甲基丁酸1-苯乙酯 is 206.13 g/mol.
Where can I buy 3-甲基丁酸1-苯乙酯?
You can request a quote for 3-甲基丁酸1-苯乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-甲基丁酸1-苯乙酯?
Yes, KEHONG BIO provides custom synthesis services for 3-甲基丁酸1-苯乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.