Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester
TL;DR: Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester (CAS 37708-00-2) is a chemical compound with molecular formula C18H27ClO2 and molecular weight 310.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-(4-tert-butyl-3-chlorophenyl)butanoate
Also Known As: butyl 4-(4-tert-butyl-3-chlorophenyl)butanoate, Butyl 3-chloro-4-(1,1-dimethylethyl)benzenebutanoate, Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester, 3-Chloro-4-(1,1-dimethylethyl)benzenebutanoic acid butyl ester, RefChem:1078372
| Molecular Formula | C18H27ClO2 |
|---|---|
| Molecular Weight | 310.17 g/mol |
| LogP | 5.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 310.16995 |
| Heavy Atoms | 21 |
| Complexity | 309.0 |
Chemical Identifiers
| CAS Number | 37708-00-2 |
|---|---|
| SMILES | CCCCOC(=O)CCCC1=CC(=C(C=C1)C(C)(C)C)Cl |
| InChIKey | MEPWEGVTIOJJNZ-UHFFFAOYSA-N |
Product Overview
Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester (CAS 37708-00-2), with molecular formula C18H27ClO2 and molecular weight 310.17 g/mol. IUPAC: butyl 4-(4-tert-butyl-3-chlorophenyl)butanoate.
Chemical Property Profile of Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester
Property Insights of Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester
The XLogP value of 5.9 indicates that Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester?
The CAS number of Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester is 37708-00-2.
What is the molecular formula of Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester?
The molecular formula of Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester is C18H27ClO2.
What is the molecular weight of Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester?
The molecular weight of Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester is 310.17 g/mol.
Where can I buy Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester?
You can request a quote for Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.