Isooctyl nonyl phthalate
TL;DR: Isooctyl nonyl phthalate (CAS 96502-30-6) is a chemical compound with molecular formula C18H22Cl2O3 and molecular weight 356.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(E)-4-[(1R,2S)-2-hydroxycyclohexyl]-2-methylbut-2-enyl] 2,4-dichlorobenzoate
Also Known As: Isooctyl nonyl phthalate, Benzoic acid, 2,4-dichloro-, 4-(2-hydroxycyclohexyl)-2-methyl-2-butenyl ester, (1alpha(E),2beta)-, [(E)-4-[(1R,2S)-2-hydroxycyclohexyl]-2-methylbut-2-enyl] 2,4-dichlorobenzoate
| Molecular Formula | C18H22Cl2O3 |
|---|---|
| Molecular Weight | 356.09 g/mol |
| LogP | 5.0377 |
| Topological Polar Surface Area | 46.53 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 356.0946 |
| Heavy Atoms | 23 |
| Complexity | 583.62946 |
Chemical Identifiers
| CAS Number | 96502-30-6 |
|---|---|
| SMILES | C/C(=C\C[C@H]1CCCC[C@@H]1O)/COC(=O)C2=C(C=C(C=C2)Cl)Cl |
Product Overview
Isooctyl nonyl phthalate (CAS 96502-30-6), with molecular formula C18H22Cl2O3 and molecular weight 356.09 g/mol. IUPAC: [(E)-4-[(1R,2S)-2-hydroxycyclohexyl]-2-methylbut-2-enyl] 2,4-dichlorobenzoate.
Chemical Property Profile of Isooctyl nonyl phthalate
Property Insights of Isooctyl nonyl phthalate
The XLogP value of 5.0377 indicates that Isooctyl nonyl phthalate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.53 Ų, Isooctyl nonyl phthalate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isooctyl nonyl phthalate has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isooctyl nonyl phthalate?
The CAS number of Isooctyl nonyl phthalate is 96502-30-6.
What is the molecular formula of Isooctyl nonyl phthalate?
The molecular formula of Isooctyl nonyl phthalate is C18H22Cl2O3.
What is the molecular weight of Isooctyl nonyl phthalate?
The molecular weight of Isooctyl nonyl phthalate is 356.09 g/mol.
Where can I buy Isooctyl nonyl phthalate?
You can request a quote for Isooctyl nonyl phthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isooctyl nonyl phthalate?
Yes, KEHONG BIO provides custom synthesis services for Isooctyl nonyl phthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.