3-Methoxybutyl benzoate
TL;DR: 3-Methoxybutyl benzoate (CAS 90012-36-5) is a chemical compound with molecular formula C12H16O3 and molecular weight 208.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methoxybutyl benzoate
Also Known As: 3-methoxybutyl benzoate, 3-methoxybutylbenzoate, 1-Butanol, 3-methoxy-,1-benzoate, I01-7504
| Molecular Formula | C12H16O3 |
|---|---|
| Molecular Weight | 208.11 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 208.10994 |
| Heavy Atoms | 15 |
| Complexity | 185.0 |
Chemical Identifiers
| CAS Number | 90012-36-5 |
|---|---|
| SMILES | CC(CCOC(=O)C1=CC=CC=C1)OC |
| InChIKey | RUGMGYXXKKRBRJ-UHFFFAOYSA-N |
Product Overview
3-Methoxybutyl benzoate (CAS 90012-36-5), with molecular formula C12H16O3 and molecular weight 208.11 g/mol. IUPAC: 3-methoxybutyl benzoate.
Chemical Property Profile of 3-Methoxybutyl benzoate
Property Insights of 3-Methoxybutyl benzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methoxybutyl benzoate. With a topological polar surface area (TPSA) of 35.5 Ų, 3-Methoxybutyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methoxybutyl benzoate has 0 hydrogen bond donor(s) and 3 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-Methoxybutyl benzoate?
The CAS number of 3-Methoxybutyl benzoate is 90012-36-5.
What is the molecular formula of 3-Methoxybutyl benzoate?
The molecular formula of 3-Methoxybutyl benzoate is C12H16O3.
What is the molecular weight of 3-Methoxybutyl benzoate?
The molecular weight of 3-Methoxybutyl benzoate is 208.11 g/mol.
Where can I buy 3-Methoxybutyl benzoate?
You can request a quote for 3-Methoxybutyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methoxybutyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methoxybutyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.