Sec-butyl 3-methylbenzoate
TL;DR: Sec-butyl 3-methylbenzoate (CAS 6308-91-4) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl 3-methylbenzoate
Also Known As: Sec-butyl 3-methylbenzoate, butan-2-yl 3-methylbenzoate, m-Toluic acid, 2-butyl ester, m-Toluylicacid,2-butylester, m-Toluylic acid, 2-butyl ester
| Molecular Formula | C12H16O2 |
|---|---|
| Molecular Weight | 192.12 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 192.11504 |
| Heavy Atoms | 14 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 6308-91-4 |
|---|---|
| SMILES | CCC(C)OC(=O)C1=CC=CC(=C1)C |
| InChIKey | PMXIMCBOCREIJN-UHFFFAOYSA-N |
Product Overview
Sec-butyl 3-methylbenzoate (CAS 6308-91-4), with molecular formula C12H16O2 and molecular weight 192.12 g/mol. IUPAC: butan-2-yl 3-methylbenzoate.
Chemical Property Profile of Sec-butyl 3-methylbenzoate
Property Insights of Sec-butyl 3-methylbenzoate
The XLogP value of 4.1 indicates that Sec-butyl 3-methylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Sec-butyl 3-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sec-butyl 3-methylbenzoate 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 Sec-butyl 3-methylbenzoate?
The CAS number of Sec-butyl 3-methylbenzoate is 6308-91-4.
What is the molecular formula of Sec-butyl 3-methylbenzoate?
The molecular formula of Sec-butyl 3-methylbenzoate is C12H16O2.
What is the molecular weight of Sec-butyl 3-methylbenzoate?
The molecular weight of Sec-butyl 3-methylbenzoate is 192.12 g/mol.
Where can I buy Sec-butyl 3-methylbenzoate?
You can request a quote for Sec-butyl 3-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sec-butyl 3-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Sec-butyl 3-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.