Methyl 4-methylbenzoate
TL;DR: Methyl 4-methylbenzoate (CAS 99-75-2) is a chemical compound with molecular formula C9H10O2 and molecular weight 150.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-methylbenzoate
Also Known As: Methyl p-toluate, METHYL 4-METHYLBENZOATE, Methyl-p-toluate, Methyl 4-toluate, p-Carbomethoxytoluene
| Molecular Formula | C9H10O2 |
|---|---|
| Molecular Weight | 150.07 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 150.06808 |
| Heavy Atoms | 11 |
| Complexity | 134.0 |
| Melting Point | 32.8 °C |
| Boiling Point | 217.2 °C at 760 mmHg |
| Density | 1.058 at 25.0 °C |
| Solubility | less than 1 mg/mL at 72 °F (NTP, 1992) |
| Flash Point | 95.6 °C |
| Vapor Pressure | 0.16 [mmHg] |
Chemical Identifiers
| CAS Number | 99-75-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)OC |
| InChIKey | QSSJZLPUHJDYKF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-methylbenzoate (CAS 99-75-2), with molecular formula C9H10O2 and molecular weight 150.07 g/mol. IUPAC: methyl 4-methylbenzoate.
Chemical Property Profile of Methyl 4-methylbenzoate
Property Insights of Methyl 4-methylbenzoate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-methylbenzoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 4-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-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 Methyl 4-methylbenzoate?
The CAS number of Methyl 4-methylbenzoate is 99-75-2.
What is the molecular formula of Methyl 4-methylbenzoate?
The molecular formula of Methyl 4-methylbenzoate is C9H10O2.
What is the molecular weight of Methyl 4-methylbenzoate?
The molecular weight of Methyl 4-methylbenzoate is 150.07 g/mol.
Where can I buy Methyl 4-methylbenzoate?
You can request a quote for Methyl 4-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.