甲基异丙烯基酮
TL;DR: 甲基异丙烯基酮 (CAS 814-78-8) 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.
甲基异丙烯基酮
3-methylbut-3-en-2-one
Also Known As: 3-Methyl-3-buten-2-one, 3-Methylbut-3-en-2-one, Methyl butenone, Isopropenyl methyl ketone, 3-Buten-2-one, 3-methyl-
| Molecular Formula | C5H8O |
|---|---|
| Molecular Weight | 84.06 g/mol |
| LogP | 0.9 |
| 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 | 81.0 |
| Melting Point | -53.9 °C |
| Boiling Point | 97.8 °C at 760 mmHg |
| Density | 0.85 at 20.0 °C - Less dense than water; will float |
| Solubility | SOL IN ALCOHOL |
| Flash Point | less than 22.8 °C |
| Vapor Pressure | 42.0 [mmHg] |
| Refractive Index | 1.4220 AT 20 °C |
Chemical Identifiers
| CAS Number | 814-78-8 |
|---|---|
| SMILES | CC(=C)C(=O)C |
| InChIKey | ZGHFDIIVVIFNPS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
甲基异丙烯基酮 (CAS 814-78-8), with molecular formula C5H8O and molecular weight 84.06 g/mol. IUPAC: 3-methylbut-3-en-2-one.
Chemical Property Profile of 甲基异丙烯基酮
Property Insights of 甲基异丙烯基酮
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 甲基异丙烯基酮. With a topological polar surface area (TPSA) of 17.1 Ų, 甲基异丙烯基酮 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 甲基异丙烯基酮 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 甲基异丙烯基酮?
The CAS number of 甲基异丙烯基酮 is 814-78-8.
What is the molecular formula of 甲基异丙烯基酮?
The molecular formula of 甲基异丙烯基酮 is C5H8O.
What is the molecular weight of 甲基异丙烯基酮?
The molecular weight of 甲基异丙烯基酮 is 84.06 g/mol.
Where can I buy 甲基异丙烯基酮?
You can request a quote for 甲基异丙烯基酮 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 甲基异丙烯基酮?
Yes, KEHONG BIO provides custom synthesis services for 甲基异丙烯基酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.