3-Methyl-2-butenoic acid
TL;DR: 3-Methyl-2-butenoic acid (CAS 541-47-9) is a chemical compound with molecular formula C5H8O2 and molecular weight 100.05243 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-methylbut-2-enoic acid
Also Known As: 3-methylbut-2-enoic acid, 3,3-Dimethylacrylic acid, Senecioic acid, 3-Methylcrotonic acid, 2-Butenoic acid, 3-methyl-
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C5H8O2 |
| Molecular Weight | 100.05243 g/mol |
| XLogP | 1.2 |
| Topological Polar Surface Area (TPSA) | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 100.05243 Da |
| Heavy Atoms | 7 |
| Complexity | 98.0 |
| Melting Point | 65 °C |
| Boiling Point | 195.00 to 197.00 °C. @ 760.00 mm Hg |
| Solubility | 10 mg/mL |
| SMILES | CC(=CC(=O)O)C |
| InChIKey | YYPNJNDODFVZLE-UHFFFAOYSA-N |
Product Description
Applications: 3-Methyl-2-butenoic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as polymer chemistry and functional materials synthesis. 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, 3-Methyl-2-butenoic acid (CAS 541-47-9) has the molecular formula C5H8O2 and a molecular weight of 100.05 g/mol. Reported properties include a solubility: 10 mg/mL. Synonyms include 3-methylbut-2-enoic acid and 3,3-Dimethylacrylic acid.
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 3-Methyl-2-butenoic acid
Property Insights of 3-Methyl-2-butenoic acid
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-2-butenoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Methyl-2-butenoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-2-butenoic acid has 1 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 3-Methyl-2-butenoic acid?
The CAS number of 3-Methyl-2-butenoic acid is 541-47-9.
What is the molecular formula of 3-Methyl-2-butenoic acid?
The molecular formula of 3-Methyl-2-butenoic acid is C5H8O2.
What is the molecular weight of 3-Methyl-2-butenoic acid?
The molecular weight of 3-Methyl-2-butenoic acid is 100.05243 g/mol.
What are the applications of 3-Methyl-2-butenoic acid?
3-Methyl-2-butenoic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as polymer chemistry and functional materials synthesis. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item...
Where can I buy 3-Methyl-2-butenoic acid?
You can request a quote for 3-Methyl-2-butenoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Methyl-2-butenoic acid?
Yes, CoreyChem provides custom synthesis services for 3-Methyl-2-butenoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.