丁烯酮
TL;DR: 丁烯酮 (CAS 78-94-4) is a chemical compound with molecular formula C4H6O and molecular weight 70.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
丁烯酮
but-3-en-2-one
Also Known As: METHYL VINYL KETONE, 3-Buten-2-one, Butenone, but-3-en-2-one, Methylvinylketon
| Molecular Formula | C4H6O |
|---|---|
| Molecular Weight | 70.04 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 70.04186 |
| Heavy Atoms | 5 |
| Complexity | 54.0 |
| Melting Point | -6.7 °C |
| Boiling Point | 81.7 °C at 760 mmHg |
| Density | 0.8407 to 0.8636 at 68 to 77 °F |
| Solubility | greater than or equal to 100 mg/mL at 72 °F (NTP, 1992) |
| Flash Point | -6.7 °C |
| Vapor Pressure | 86 mmHg at 22.2 °C ; 276 mmHg at 51.1 °C; 661 mmHg at 75.0 °C |
| Refractive Index | 1.4086 at 20 °C |
Chemical Identifiers
| CAS Number | 78-94-4 |
|---|---|
| SMILES | CC(=O)C=C |
| InChIKey | FUSUHKVFWTUUBE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
丁烯酮 (CAS 78-94-4), with molecular formula C4H6O and molecular weight 70.04 g/mol. IUPAC: but-3-en-2-one.
Chemical Property Profile of 丁烯酮
Property Insights of 丁烯酮
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 丁烯酮. With a topological polar surface area (TPSA) of 17.1 Ų, 丁烯酮 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 丁烯酮 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 丁烯酮?
The CAS number of 丁烯酮 is 78-94-4.
What is the molecular formula of 丁烯酮?
The molecular formula of 丁烯酮 is C4H6O.
What is the molecular weight of 丁烯酮?
The molecular weight of 丁烯酮 is 70.04 g/mol.
Where can I buy 丁烯酮?
You can request a quote for 丁烯酮 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 丁烯酮?
Yes, KEHONG BIO provides custom synthesis services for 丁烯酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.