3-Buten-2-ol, benzoate
TL;DR: 3-Buten-2-ol, benzoate (CAS 65001-62-9) 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.
but-3-en-2-yl benzoate
Also Known As: but-3-en-2-yl benzoate, 3-Buten-2-ol, benzoate, 3-Buten-2-ol benzoate, 1-methylallyl benzoate, 3-buten-2-yl benzoate
| Molecular Formula | C11H12O2 |
|---|---|
| Molecular Weight | 176.08 g/mol |
| LogP | 2.8 |
| 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 | 181.0 |
Chemical Identifiers
| CAS Number | 65001-62-9 |
|---|---|
| SMILES | CC(C=C)OC(=O)C1=CC=CC=C1 |
| InChIKey | ZNWBXXLWBPWQAT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Buten-2-ol, benzoate (CAS 65001-62-9), with molecular formula C11H12O2 and molecular weight 176.08 g/mol. IUPAC: but-3-en-2-yl benzoate.
Chemical Property Profile of 3-Buten-2-ol, benzoate
Property Insights of 3-Buten-2-ol, benzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Buten-2-ol, benzoate. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Buten-2-ol, benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Buten-2-ol, 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-Buten-2-ol, benzoate?
The CAS number of 3-Buten-2-ol, benzoate is 65001-62-9.
What is the molecular formula of 3-Buten-2-ol, benzoate?
The molecular formula of 3-Buten-2-ol, benzoate is C11H12O2.
What is the molecular weight of 3-Buten-2-ol, benzoate?
The molecular weight of 3-Buten-2-ol, benzoate is 176.08 g/mol.
Where can I buy 3-Buten-2-ol, benzoate?
You can request a quote for 3-Buten-2-ol, benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Buten-2-ol, benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Buten-2-ol, benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.