Benzoic acid, 4-methyl-, 1-methylpropyl ester
TL;DR: Benzoic acid, 4-methyl-, 1-methylpropyl ester (CAS 100556-51-2) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.11504 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
butan-2-yl 4-methylbenzoate
Also Known As: butan-2-yl 4-methylbenzoate, Sec-butyl 4-methylbenzoate, Sec-butyl 4-methylbenzoate #, p-Toluic acid, 2-butyl ester, Benzoic acid, 4-methyl-, 1-methylpropyl ester
Technical Specifications
| Molecular Formula | C12H16O2 |
| Molecular Weight | 192.11504 g/mol |
| XLogP | 3.5 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 192.11504 Da |
| Heavy Atoms | 14 |
| Complexity | 181.0 |
| SMILES | CCC(C)OC(=O)C1=CC=C(C=C1)C |
| InChIKey | AYASXGIVXFMQBW-UHFFFAOYSA-N |
Chemical Property Profile of Benzoic acid, 4-methyl-, 1-methylpropyl ester
Property Insights of Benzoic acid, 4-methyl-, 1-methylpropyl ester
The XLogP value of 3.5 indicates that Benzoic acid, 4-methyl-, 1-methylpropyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Benzoic acid, 4-methyl-, 1-methylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 4-methyl-, 1-methylpropyl ester 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
What is the CAS number of Benzoic acid, 4-methyl-, 1-methylpropyl ester?
The CAS number of Benzoic acid, 4-methyl-, 1-methylpropyl ester is 100556-51-2.
What is the molecular formula of Benzoic acid, 4-methyl-, 1-methylpropyl ester?
The molecular formula of Benzoic acid, 4-methyl-, 1-methylpropyl ester is C12H16O2.
What is the molecular weight of Benzoic acid, 4-methyl-, 1-methylpropyl ester?
The molecular weight of Benzoic acid, 4-methyl-, 1-methylpropyl ester is 192.11504 g/mol.
Where can I buy Benzoic acid, 4-methyl-, 1-methylpropyl ester?
You can request a quote for Benzoic acid, 4-methyl-, 1-methylpropyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzoic acid, 4-methyl-, 1-methylpropyl ester?
Yes, CoreyChem provides custom synthesis services for Benzoic acid, 4-methyl-, 1-methylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.