Butanoic acid, 3,3-dimethyl-, phenylmethyl ester
TL;DR: Butanoic acid, 3,3-dimethyl-, phenylmethyl ester (CAS 61066-88-4) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13068 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzyl 3,3-dimethylbutanoate
Also Known As: Benzyl neocaproate, benzyl 3,3-dimethylbutanoate, Benzyl 3,3-dimethylbutyrate, 3,3-Dimethylbutyricacidbenzylester, 3,3-Dimethylbutyric acid benzyl ester
Technical Specifications
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.13068 g/mol |
| XLogP | 3.6 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.13068 Da |
| Heavy Atoms | 15 |
| Complexity | 197.0 |
| SMILES | CC(C)(C)CC(=O)OCC1=CC=CC=C1 |
| InChIKey | WLTKXQISYPBOSS-UHFFFAOYSA-N |
Chemical Property Profile of Butanoic acid, 3,3-dimethyl-, phenylmethyl ester
Property Insights of Butanoic acid, 3,3-dimethyl-, phenylmethyl ester
The XLogP value of 3.6 indicates that Butanoic acid, 3,3-dimethyl-, phenylmethyl 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, Butanoic acid, 3,3-dimethyl-, phenylmethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 3,3-dimethyl-, phenylmethyl ester has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Butanoic acid, 3,3-dimethyl-, phenylmethyl ester?
The CAS number of Butanoic acid, 3,3-dimethyl-, phenylmethyl ester is 61066-88-4.
What is the molecular formula of Butanoic acid, 3,3-dimethyl-, phenylmethyl ester?
The molecular formula of Butanoic acid, 3,3-dimethyl-, phenylmethyl ester is C13H18O2.
What is the molecular weight of Butanoic acid, 3,3-dimethyl-, phenylmethyl ester?
The molecular weight of Butanoic acid, 3,3-dimethyl-, phenylmethyl ester is 206.13068 g/mol.
Where can I buy Butanoic acid, 3,3-dimethyl-, phenylmethyl ester?
You can request a quote for Butanoic acid, 3,3-dimethyl-, phenylmethyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Butanoic acid, 3,3-dimethyl-, phenylmethyl ester?
Yes, CoreyChem provides custom synthesis services for Butanoic acid, 3,3-dimethyl-, phenylmethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.