2-Methylbut-1-en-1-one
TL;DR: 2-Methylbut-1-en-1-one (CAS 36854-53-2) is a chemical compound with molecular formula C5H8O and molecular weight 84.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylbut-1-en-1-one
Also Known As: Ethylmethylketene, 2-methylbut-1-en-1-one, methylethylketene, methyl ethyl ketene, 1-buten-1-one, 2-methyl-
| Molecular Formula | C5H8O |
|---|---|
| Molecular Weight | 84.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 84.05752 |
| Heavy Atoms | 6 |
| Complexity | 77.0 |
Chemical Identifiers
| CAS Number | 36854-53-2 |
|---|---|
| SMILES | CCC(=C=O)C |
| InChIKey | MCJYFCRORMMYBR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylbut-1-en-1-one (CAS 36854-53-2), with molecular formula C5H8O and molecular weight 84.06 g/mol. IUPAC: 2-methylbut-1-en-1-one.
Chemical Property Profile of 2-Methylbut-1-en-1-one
Property Insights of 2-Methylbut-1-en-1-one
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methylbut-1-en-1-one. With a topological polar surface area (TPSA) of 17.1 Ų, 2-Methylbut-1-en-1-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylbut-1-en-1-one has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Methylbut-1-en-1-one?
The CAS number of 2-Methylbut-1-en-1-one is 36854-53-2.
What is the molecular formula of 2-Methylbut-1-en-1-one?
The molecular formula of 2-Methylbut-1-en-1-one is C5H8O.
What is the molecular weight of 2-Methylbut-1-en-1-one?
The molecular weight of 2-Methylbut-1-en-1-one is 84.06 g/mol.
Where can I buy 2-Methylbut-1-en-1-one?
You can request a quote for 2-Methylbut-1-en-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylbut-1-en-1-one?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylbut-1-en-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.