t-Butyl isobutyl ketone
TL;DR: t-Butyl isobutyl ketone (CAS 17510-55-3) is a chemical compound with molecular formula C9H18O and molecular weight 142.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,5-trimethylhexan-3-one
Also Known As: 2,2,5-trimethylhexan-3-one, t-Butyl isobutyl ketone, isobutyl-tert.-butylketon, 2,2,5-Trimethyl-3-hexanone, isobutyl tert-butyl ketone
| Molecular Formula | C9H18O |
|---|---|
| Molecular Weight | 142.14 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 142.13577 |
| Heavy Atoms | 10 |
| Complexity | 117.0 |
Chemical Identifiers
| CAS Number | 17510-55-3 |
|---|---|
| SMILES | CC(C)CC(=O)C(C)(C)C |
| InChIKey | LXFHNTKYSUCXRB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
t-Butyl isobutyl ketone (CAS 17510-55-3), with molecular formula C9H18O and molecular weight 142.14 g/mol. IUPAC: 2,2,5-trimethylhexan-3-one.
Chemical Property Profile of t-Butyl isobutyl ketone
Property Insights of t-Butyl isobutyl ketone
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for t-Butyl isobutyl ketone. With a topological polar surface area (TPSA) of 17.1 Ų, t-Butyl isobutyl ketone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, t-Butyl isobutyl ketone 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 t-Butyl isobutyl ketone?
The CAS number of t-Butyl isobutyl ketone is 17510-55-3.
What is the molecular formula of t-Butyl isobutyl ketone?
The molecular formula of t-Butyl isobutyl ketone is C9H18O.
What is the molecular weight of t-Butyl isobutyl ketone?
The molecular weight of t-Butyl isobutyl ketone is 142.14 g/mol.
Where can I buy t-Butyl isobutyl ketone?
You can request a quote for t-Butyl isobutyl ketone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for t-Butyl isobutyl ketone?
Yes, KEHONG BIO provides custom synthesis services for t-Butyl isobutyl ketone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.