二丙酮醇
TL;DR: 二丙酮醇 (CAS 123-42-2) is a chemical compound with molecular formula C6H12O2 and molecular weight 116.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
二丙酮醇
4-hydroxy-4-methylpentan-2-one
Also Known As: Diacetone alcohol, Diacetonalkohol, 4-HYDROXY-4-METHYL-2-PENTANONE, Diacetonalcohol, Tyranton
| Molecular Formula | C6H12O2 |
|---|---|
| Molecular Weight | 116.08 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 116.08373 |
| Heavy Atoms | 8 |
| Complexity | 94.0 |
| Melting Point | -42.8 °C |
| Boiling Point | 164.4 °C at 760 mmHg |
| Density | 0.938 at 20.0 °C - Less dense than water; will float |
| Solubility | Miscible (NIOSH, 2024) |
| Flash Point | 51.7 °C |
| Vapor Pressure | 3.62 mmHg |
| Refractive Index | 1.4232 AT 20 °C |
Chemical Identifiers
| CAS Number | 123-42-2 |
|---|---|
| SMILES | CC(=O)CC(C)(C)O |
| InChIKey | SWXVUIWOUIDPGS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
二丙酮醇 (CAS 123-42-2), with molecular formula C6H12O2 and molecular weight 116.08 g/mol. IUPAC: 4-hydroxy-4-methylpentan-2-one.
Chemical Property Profile of 二丙酮醇
Property Insights of 二丙酮醇
The XLogP value of -0.2 indicates that 二丙酮醇 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 37.3 Ų, 二丙酮醇 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 二丙酮醇 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
Frequently Asked Questions
What is the CAS number of 二丙酮醇?
The CAS number of 二丙酮醇 is 123-42-2.
What is the molecular formula of 二丙酮醇?
The molecular formula of 二丙酮醇 is C6H12O2.
What is the molecular weight of 二丙酮醇?
The molecular weight of 二丙酮醇 is 116.08 g/mol.
Where can I buy 二丙酮醇?
You can request a quote for 二丙酮醇 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 二丙酮醇?
Yes, KEHONG BIO provides custom synthesis services for 二丙酮醇 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.