3-Hydroxy-3-methyl-2-heptanone
TL;DR: 3-Hydroxy-3-methyl-2-heptanone (CAS 13757-91-0) is a chemical compound with molecular formula C8H16O2 and molecular weight 144.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-hydroxy-3-methylheptan-2-one
Also Known As: 3-hydroxy-3-methylheptan-2-one, 3-Hydroxy-3-methyl-2-heptanone, QUINTERENOL SULFATE, 2-Heptanone, 3-hydroxy-3-methyl-, 3-Hydroxy-3-methyl-heptan-2-on
| Molecular Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.12 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 144.11504 |
| Heavy Atoms | 10 |
| Complexity | 120.0 |
Chemical Identifiers
| CAS Number | 13757-91-0 |
|---|---|
| SMILES | CCCCC(C)(C(=O)C)O |
| InChIKey | LXVANNOZOKMRGM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Hydroxy-3-methyl-2-heptanone (CAS 13757-91-0), with molecular formula C8H16O2 and molecular weight 144.12 g/mol. IUPAC: 3-hydroxy-3-methylheptan-2-one.
Chemical Property Profile of 3-Hydroxy-3-methyl-2-heptanone
Property Insights of 3-Hydroxy-3-methyl-2-heptanone
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Hydroxy-3-methyl-2-heptanone. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Hydroxy-3-methyl-2-heptanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Hydroxy-3-methyl-2-heptanone 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 3-Hydroxy-3-methyl-2-heptanone?
The CAS number of 3-Hydroxy-3-methyl-2-heptanone is 13757-91-0.
What is the molecular formula of 3-Hydroxy-3-methyl-2-heptanone?
The molecular formula of 3-Hydroxy-3-methyl-2-heptanone is C8H16O2.
What is the molecular weight of 3-Hydroxy-3-methyl-2-heptanone?
The molecular weight of 3-Hydroxy-3-methyl-2-heptanone is 144.12 g/mol.
Where can I buy 3-Hydroxy-3-methyl-2-heptanone?
You can request a quote for 3-Hydroxy-3-methyl-2-heptanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxy-3-methyl-2-heptanone?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxy-3-methyl-2-heptanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.