3,3-Bis(hydroxymethyl)-2-butanone
TL;DR: 3,3-Bis(hydroxymethyl)-2-butanone (CAS 6868-97-9) is a chemical compound with molecular formula C6H12O3 and molecular weight 132.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-hydroxy-3-(hydroxymethyl)-3-methylbutan-2-one
Also Known As: 3,3-Bis(hydroxymethyl)-2-butanone, 2-Butanone, 3,3-bis(hydroxymethyl)-, 3,3-bis(Hydroxymethyl)butanone, 3,3-dihydroxymethyl-2-butanone, 2-Butanone, 4-hydroxy-3-(hydroxymethyl)-3-methyl-
| Molecular Formula | C6H12O3 |
|---|---|
| Molecular Weight | 132.08 g/mol |
| LogP | -1.1 |
| Topological Polar Surface Area | 57.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 132.07864 |
| Heavy Atoms | 9 |
| Complexity | 105.0 |
Chemical Identifiers
| CAS Number | 6868-97-9 |
|---|---|
| SMILES | CC(=O)C(C)(CO)CO |
| InChIKey | CITZTYCVNHPCQL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-Bis(hydroxymethyl)-2-butanone (CAS 6868-97-9), with molecular formula C6H12O3 and molecular weight 132.08 g/mol. IUPAC: 4-hydroxy-3-(hydroxymethyl)-3-methylbutan-2-one.
Chemical Property Profile of 3,3-Bis(hydroxymethyl)-2-butanone
Property Insights of 3,3-Bis(hydroxymethyl)-2-butanone
The XLogP value of -1.1 indicates that 3,3-Bis(hydroxymethyl)-2-butanone is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 57.5 Ų, 3,3-Bis(hydroxymethyl)-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Bis(hydroxymethyl)-2-butanone has 2 hydrogen bond donor(s) and 3 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 3,3-Bis(hydroxymethyl)-2-butanone?
The CAS number of 3,3-Bis(hydroxymethyl)-2-butanone is 6868-97-9.
What is the molecular formula of 3,3-Bis(hydroxymethyl)-2-butanone?
The molecular formula of 3,3-Bis(hydroxymethyl)-2-butanone is C6H12O3.
What is the molecular weight of 3,3-Bis(hydroxymethyl)-2-butanone?
The molecular weight of 3,3-Bis(hydroxymethyl)-2-butanone is 132.08 g/mol.
Where can I buy 3,3-Bis(hydroxymethyl)-2-butanone?
You can request a quote for 3,3-Bis(hydroxymethyl)-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Bis(hydroxymethyl)-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Bis(hydroxymethyl)-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.