Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester
TL;DR: Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester (CAS 112481-40-0) is a chemical compound with molecular formula C19H21ClO3 and molecular weight 332.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-phenoxyphenyl)methyl 2-chloro-3,3-dimethylbutanoate
Also Known As: (3-phenoxyphenyl)methyl 2-chloro-3,3-dimethylbutanoate, Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester, (3-phenoxyphenyl)methyl 2-chloro-3,3-dimethyl-butanoate
| Molecular Formula | C19H21ClO3 |
|---|---|
| Molecular Weight | 332.12 g/mol |
| LogP | 5.9 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 332.11792 |
| Heavy Atoms | 23 |
| Complexity | 371.0 |
Chemical Identifiers
| CAS Number | 112481-40-0 |
|---|---|
| SMILES | CC(C)(C)C(C(=O)OCC1=CC(=CC=C1)OC2=CC=CC=C2)Cl |
| InChIKey | QBBAXKYXLVLEMD-UHFFFAOYSA-N |
Product Overview
Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester (CAS 112481-40-0), with molecular formula C19H21ClO3 and molecular weight 332.12 g/mol. IUPAC: (3-phenoxyphenyl)methyl 2-chloro-3,3-dimethylbutanoate.
Chemical Property Profile of Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester
Property Insights of Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester
The XLogP value of 5.9 indicates that Butanoic acid, 2-chloro-3,3-dimethyl-, (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, Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 2-chloro-3,3-dimethyl-, (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 Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester?
The CAS number of Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester is 112481-40-0.
What is the molecular formula of Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester?
The molecular formula of Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester is C19H21ClO3.
What is the molecular weight of Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester?
The molecular weight of Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester is 332.12 g/mol.
Where can I buy Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester?
You can request a quote for Butanoic acid, 2-chloro-3,3-dimethyl-, (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 Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 2-chloro-3,3-dimethyl-, (3-phenoxyphenyl)methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.