Phthalic acid, isohexyl tridec-2-yn-1-yl ester
TL;DR: Phthalic acid, isohexyl tridec-2-yn-1-yl ester (CAS 959002-31-4) is a chemical compound with molecular formula C27H40O4 and molecular weight 428.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-O-(4-methylpentyl) 2-O-tridec-2-ynyl benzene-1,2-dicarboxylate
Also Known As: Phthalic acid, isohexyl tridec-2-yn-1-yl ester, 4-Methylpentyl tridec-2-yn-1-yl benzene-1,2-dicarboxylate, 1-O-(4-methylpentyl) 2-O-tridec-2-ynyl benzene-1,2-dicarboxylate
| Molecular Formula | C27H40O4 |
|---|---|
| Molecular Weight | 428.29 g/mol |
| LogP | 6.9706 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 15 |
| Exact Mass | 428.29266 |
| Heavy Atoms | 31 |
| Complexity | 696.6782 |
Chemical Identifiers
| CAS Number | 959002-31-4 |
|---|---|
| SMILES | CCCCCCCCCCC#CCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C |
Product Overview
Phthalic acid, isohexyl tridec-2-yn-1-yl ester (CAS 959002-31-4), with molecular formula C27H40O4 and molecular weight 428.29 g/mol. IUPAC: 1-O-(4-methylpentyl) 2-O-tridec-2-ynyl benzene-1,2-dicarboxylate.
Chemical Property Profile of Phthalic acid, isohexyl tridec-2-yn-1-yl ester
Property Insights of Phthalic acid, isohexyl tridec-2-yn-1-yl ester
The XLogP value of 6.9706 indicates that Phthalic acid, isohexyl tridec-2-yn-1-yl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Phthalic acid, isohexyl tridec-2-yn-1-yl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phthalic acid, isohexyl tridec-2-yn-1-yl ester has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Phthalic acid, isohexyl tridec-2-yn-1-yl ester?
The CAS number of Phthalic acid, isohexyl tridec-2-yn-1-yl ester is 959002-31-4.
What is the molecular formula of Phthalic acid, isohexyl tridec-2-yn-1-yl ester?
The molecular formula of Phthalic acid, isohexyl tridec-2-yn-1-yl ester is C27H40O4.
What is the molecular weight of Phthalic acid, isohexyl tridec-2-yn-1-yl ester?
The molecular weight of Phthalic acid, isohexyl tridec-2-yn-1-yl ester is 428.29 g/mol.
Where can I buy Phthalic acid, isohexyl tridec-2-yn-1-yl ester?
You can request a quote for Phthalic acid, isohexyl tridec-2-yn-1-yl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phthalic acid, isohexyl tridec-2-yn-1-yl ester?
Yes, KEHONG BIO provides custom synthesis services for Phthalic acid, isohexyl tridec-2-yn-1-yl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.