Isopentyl 3-methylbenzoate
TL;DR: Isopentyl 3-methylbenzoate (CAS 76734-08-2) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbutyl 3-methylbenzoate
Also Known As: Isopentyl 3-methylbenzoate, 3-methylbutyl 3-methylbenzoate, Isopentyl 3-methylbenzoate #, m-Toluic acid, 3-methylbutyl ester, Benzoic acid,3-methyl-, 3-methylbutyl ester
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.13068 |
| Heavy Atoms | 15 |
| Complexity | 199.0 |
Chemical Identifiers
| CAS Number | 76734-08-2 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)OCCC(C)C |
| InChIKey | LWJZTQRODMEFPX-UHFFFAOYSA-N |
Product Overview
Isopentyl 3-methylbenzoate (CAS 76734-08-2), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: 3-methylbutyl 3-methylbenzoate.
Chemical Property Profile of Isopentyl 3-methylbenzoate
Property Insights of Isopentyl 3-methylbenzoate
The XLogP value of 4.5 indicates that Isopentyl 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, Isopentyl 3-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopentyl 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 Isopentyl 3-methylbenzoate?
The CAS number of Isopentyl 3-methylbenzoate is 76734-08-2.
What is the molecular formula of Isopentyl 3-methylbenzoate?
The molecular formula of Isopentyl 3-methylbenzoate is C13H18O2.
What is the molecular weight of Isopentyl 3-methylbenzoate?
The molecular weight of Isopentyl 3-methylbenzoate is 206.13 g/mol.
Where can I buy Isopentyl 3-methylbenzoate?
You can request a quote for Isopentyl 3-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopentyl 3-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Isopentyl 3-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.