3-Methylbut-3-enyl benzoate
TL;DR: 3-Methylbut-3-enyl benzoate (CAS 5205-12-9) is a chemical compound with molecular formula C12H14O2 and molecular weight 190.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbut-3-enyl benzoate
Also Known As: 3-methylbut-3-enyl benzoate, 3-Methyl-3-butenyl benzoate, 3-methylbut-3-en-1-yl benzoate, 3-METHYLBUT-3-ENYLBENZOATE, 3-Buten-1-ol, 3-methyl-, benzoate
| Molecular Formula | C12H14O2 |
|---|---|
| Molecular Weight | 190.10 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 190.09938 |
| Heavy Atoms | 14 |
| Complexity | 202.0 |
Chemical Identifiers
| CAS Number | 5205-12-9 |
|---|---|
| SMILES | CC(=C)CCOC(=O)C1=CC=CC=C1 |
| InChIKey | BBTRQSDRTFFNSW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylbut-3-enyl benzoate (CAS 5205-12-9), with molecular formula C12H14O2 and molecular weight 190.10 g/mol. IUPAC: 3-methylbut-3-enyl benzoate.
Chemical Property Profile of 3-Methylbut-3-enyl benzoate
Property Insights of 3-Methylbut-3-enyl benzoate
The XLogP value of 4.0 indicates that 3-Methylbut-3-enyl 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, 3-Methylbut-3-enyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbut-3-enyl 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 3-Methylbut-3-enyl benzoate?
The CAS number of 3-Methylbut-3-enyl benzoate is 5205-12-9.
What is the molecular formula of 3-Methylbut-3-enyl benzoate?
The molecular formula of 3-Methylbut-3-enyl benzoate is C12H14O2.
What is the molecular weight of 3-Methylbut-3-enyl benzoate?
The molecular weight of 3-Methylbut-3-enyl benzoate is 190.10 g/mol.
Where can I buy 3-Methylbut-3-enyl benzoate?
You can request a quote for 3-Methylbut-3-enyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbut-3-enyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbut-3-enyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.