1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester
TL;DR: 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester (CAS 68296-97-9) is a chemical compound with molecular formula C16H22O4 and molecular weight 278.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-octan-2-yloxycarbonylbenzoic acid
Also Known As: DL-2-Octyl phthalate, (+/-)-Mono-2-octyl phthalate, Mono(1-methylheptyl) phthalate, Maybridge1_005779, 2-octan-2-yloxycarbonylbenzoic acid
| Molecular Formula | C16H22O4 |
|---|---|
| Molecular Weight | 278.15 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 278.1518 |
| Heavy Atoms | 20 |
| Complexity | 314.0 |
Chemical Identifiers
| CAS Number | 68296-97-9 |
|---|---|
| SMILES | CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O |
| InChIKey | DUJBEEUYBSLMGM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester (CAS 68296-97-9), with molecular formula C16H22O4 and molecular weight 278.15 g/mol. IUPAC: 2-octan-2-yloxycarbonylbenzoic acid.
Chemical Property Profile of 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester
Property Insights of 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester
The XLogP value of 4.2 indicates that 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester. Following Lipinski's Rule of Five, 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester has 1 hydrogen bond donor(s) and 4 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 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester?
The CAS number of 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester is 68296-97-9.
What is the molecular formula of 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester?
The molecular formula of 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester is C16H22O4.
What is the molecular weight of 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester?
The molecular weight of 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester is 278.15 g/mol.
Where can I buy 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester?
You can request a quote for 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.