tert-Butyl acetate
TL;DR: tert-Butyl acetate (CAS 540-88-5) is a chemical compound with molecular formula C6H12O2 and molecular weight 116.08373 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
tert-butyl acetate
Also Known As: TERT-BUTYL ACETATE, t-Butyl acetate, tert-butylacetate, tert-Butyl ethanoate, Texaco lead appreciator
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H12O2 |
| Molecular Weight | 116.08373 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 116.08373 Da |
| Heavy Atoms | 8 |
| Complexity | 89.0 |
| Boiling Point | 208 °F at 760 mmHg (USCG, 1999) |
| Density | 0.8665 at 68 °F 0.8593 at 25 °C (USCG, 1999) - Less dense than water; will float |
| Flash Point | 72 °F (NIOSH, 2024) |
| Vapor Pressure | 47.0 [mmHg] |
| Refractive Index | Index of refraction: 1.3855 at 20 °C |
| Solubility | Insoluble (NIOSH, 2024) |
| SMILES | CC(=O)OC(C)(C)C |
| InChIKey | WMOVHXAZOJBABW-UHFFFAOYSA-N |
Product Description
Applications: tert-Butyl acetate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, 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).
A heterocyclic building block supplied by CoreyChem, tert-Butyl acetate (CAS 540-88-5) has the molecular formula C6H12O2 and a molecular weight of 116.08 g/mol. Reported properties include a density of 0.8665 at 68 °F 0.8593 at 25 °C (USCG, 1999) - Less dense than water; will float g/cm³, a solubility: Insoluble (NIOSH, 2024). Synonyms include TERT-BUTYL ACETATE and t-Butyl acetate.
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 tert-Butyl acetate
Property Insights of tert-Butyl acetate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl acetate. With a topological polar surface area (TPSA) of 26.3 Ų, tert-Butyl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl acetate 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 tert-Butyl acetate?
The CAS number of tert-Butyl acetate is 540-88-5.
What is the molecular formula of tert-Butyl acetate?
The molecular formula of tert-Butyl acetate is C6H12O2.
What is the molecular weight of tert-Butyl acetate?
The molecular weight of tert-Butyl acetate is 116.08373 g/mol.
What are the applications of tert-Butyl acetate?
tert-Butyl acetate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, 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...
Where can I buy tert-Butyl acetate?
You can request a quote for tert-Butyl acetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for tert-Butyl acetate?
Yes, CoreyChem provides custom synthesis services for tert-Butyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.