Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester
TL;DR: Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester (CAS 112474-16-5) is a chemical compound with molecular formula C23H30O3 and molecular weight 354.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-phenoxyphenyl)methyl 2-propan-2-ylheptanoate
Also Known As: (3-phenoxyphenyl)methyl 2-propan-2-ylheptanoate, (3-Phenoxyphenyl)methyl 2-(propan-2-yl)heptanoate, Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester
| Molecular Formula | C23H30O3 |
|---|---|
| Molecular Weight | 354.22 g/mol |
| LogP | 7.0 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 11 |
| Exact Mass | 354.21948 |
| Heavy Atoms | 26 |
| Complexity | 387.0 |
Chemical Identifiers
| CAS Number | 112474-16-5 |
|---|---|
| SMILES | CCCCCC(C(C)C)C(=O)OCC1=CC(=CC=C1)OC2=CC=CC=C2 |
| InChIKey | GVGBNUYKWBLWAX-UHFFFAOYSA-N |
Product Overview
Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester (CAS 112474-16-5), with molecular formula C23H30O3 and molecular weight 354.22 g/mol. IUPAC: (3-phenoxyphenyl)methyl 2-propan-2-ylheptanoate.
Chemical Property Profile of Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester
Property Insights of Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester
The XLogP value of 7.0 indicates that Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.5 Ų, Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester has 0 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 Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester?
The CAS number of Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester is 112474-16-5.
What is the molecular formula of Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester?
The molecular formula of Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester is C23H30O3.
What is the molecular weight of Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester?
The molecular weight of Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester is 354.22 g/mol.
Where can I buy Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester?
You can request a quote for Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Heptanoic acid, 2-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.