2-Methylallyl benzoate
TL;DR: 2-Methylallyl benzoate (CAS 890100-80-8) is a chemical compound with molecular formula C11H12O2 and molecular weight 176.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylprop-2-enyl benzoate
Also Known As: 2-methylallyl benzoate, 2-Methylallylbenzoate, 2-methylprop-2-en-1-yl benzoate, 2-methylprop-2-enyl benzoate, Benzoic acid 2-methylallyl ester
| Molecular Formula | C11H12O2 |
|---|---|
| Molecular Weight | 176.08 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 176.08372 |
| Heavy Atoms | 13 |
| Complexity | 190.0 |
Chemical Identifiers
| CAS Number | 890100-80-8 |
|---|---|
| SMILES | CC(=C)COC(=O)C1=CC=CC=C1 |
| InChIKey | LQLOHAJUXSDIGF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylallyl benzoate (CAS 890100-80-8), with molecular formula C11H12O2 and molecular weight 176.08 g/mol. IUPAC: 2-methylprop-2-enyl benzoate.
Chemical Property Profile of 2-Methylallyl benzoate
Property Insights of 2-Methylallyl benzoate
The XLogP value of 3.0 indicates that 2-Methylallyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Methylallyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylallyl benzoate 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 2-Methylallyl benzoate?
The CAS number of 2-Methylallyl benzoate is 890100-80-8.
What is the molecular formula of 2-Methylallyl benzoate?
The molecular formula of 2-Methylallyl benzoate is C11H12O2.
What is the molecular weight of 2-Methylallyl benzoate?
The molecular weight of 2-Methylallyl benzoate is 176.08 g/mol.
Where can I buy 2-Methylallyl benzoate?
You can request a quote for 2-Methylallyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylallyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylallyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.