Isoamyl benzoate
TL;DR: Isoamyl benzoate (CAS 94-46-2) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.11504 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-methylbutyl benzoate
Also Known As: Isoamyl benzoate, Isopentyl benzoate, 3-Methylbutyl benzoate, Isoamylbenzoate, Benzoic acid isoamyl ester
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H16O2 |
| Molecular Weight | 192.11504 g/mol |
| XLogP | 3.8 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 192.11504 Da |
| Heavy Atoms | 14 |
| Complexity | 169.0 |
| Boiling Point | 261.00 to 262.00 °C. @ 760.00 mm Hg |
| Density | 0.984-0.992 |
| Refractive Index | 1.491-1.497 |
| Solubility | insoluble in water; soluble in organic solvents, oils |
| SMILES | CC(C)CCOC(=O)C1=CC=CC=C1 |
| InChIKey | MLLAPOCBLWUFAP-UHFFFAOYSA-N |
Product Description
Applications: Isoamyl benzoate is used in polymer chemistry and functional materials synthesis, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Isoamyl benzoate is a polymer intermediate identified by CAS number 94-46-2 and the molecular formula C12H16O2 and a molecular weight of 192.12 g/mol. Physically, the compound has a density of 0.984-0.992 g/cm³, a solubility: insoluble in water; soluble in organic solvents, oils. Synonyms include Isoamyl benzoate and Isopentyl benzoate.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Isoamyl benzoate
Property Insights of Isoamyl benzoate
The XLogP value of 3.8 indicates that Isoamyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isoamyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isoamyl benzoate 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 Isoamyl benzoate?
The CAS number of Isoamyl benzoate is 94-46-2.
What is the molecular formula of Isoamyl benzoate?
The molecular formula of Isoamyl benzoate is C12H16O2.
What is the molecular weight of Isoamyl benzoate?
The molecular weight of Isoamyl benzoate is 192.11504 g/mol.
What are the applications of Isoamyl benzoate?
Isoamyl benzoate is used in polymer chemistry and functional materials synthesis, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg...
Where can I buy Isoamyl benzoate?
You can request a quote for Isoamyl benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isoamyl benzoate?
Yes, CoreyChem provides custom synthesis services for Isoamyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.