Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate
TL;DR: Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate (CAS 16883-83-3) is a chemical compound with molecular formula C27H34O6 and molecular weight 454.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
Also Known As: phthalate, n-Tetradecyl fluoride, Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate, Benzyl 3-isobutyryloxy-1-isopropyl-2,2-dimethylpropyl phthalate, 3-Hydroxy-2,2,4-trimethylpentyl Ester Benzyl Phthalate
| Molecular Formula | C27H34O6 |
|---|---|
| Molecular Weight | 454.24 g/mol |
| LogP | 6.6 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 13 |
| Exact Mass | 454.23553 |
| Heavy Atoms | 33 |
| Complexity | 647.0 |
Chemical Identifiers
| CAS Number | 16883-83-3 |
|---|---|
| SMILES | CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 |
| InChIKey | HPZSSCRWFLKGOG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate (CAS 16883-83-3), with molecular formula C27H34O6 and molecular weight 454.24 g/mol. IUPAC: 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate.
Chemical Property Profile of Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate
Property Insights of Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate
The XLogP value of 6.6 indicates that Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate. Following Lipinski's Rule of Five, Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate?
The CAS number of Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate is 16883-83-3.
What is the molecular formula of Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate?
The molecular formula of Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate is C27H34O6.
What is the molecular weight of Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate?
The molecular weight of Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate is 454.24 g/mol.
Where can I buy Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate?
You can request a quote for Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.