tert-Butyl(phenylacetylenyl)ketone
TL;DR: tert-Butyl(phenylacetylenyl)ketone (CAS 32398-67-7) is a chemical compound with molecular formula C13H14O and molecular weight 186.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dimethyl-1-phenylpent-1-yn-3-one
Also Known As: tert-Butyl(phenylacetylenyl)ketone, 4,4-dimethyl-1-phenylpent-1-yn-3-one, Phenylethynyl tert-butyl ketone, tert-Butyl(phenylethynyl) ketone, 1-Phenyl-4,4-dimethyl-1-pentyn-3-one
| Molecular Formula | C13H14O |
|---|---|
| Molecular Weight | 186.10 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 186.10446 |
| Heavy Atoms | 14 |
| Complexity | 263.0 |
Chemical Identifiers
| CAS Number | 32398-67-7 |
|---|---|
| SMILES | CC(C)(C)C(=O)C#CC1=CC=CC=C1 |
| InChIKey | QXGIWMOPVOXYCX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl(phenylacetylenyl)ketone (CAS 32398-67-7), with molecular formula C13H14O and molecular weight 186.10 g/mol. IUPAC: 4,4-dimethyl-1-phenylpent-1-yn-3-one.
Chemical Property Profile of tert-Butyl(phenylacetylenyl)ketone
Property Insights of tert-Butyl(phenylacetylenyl)ketone
The XLogP value of 3.6 indicates that tert-Butyl(phenylacetylenyl)ketone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.1 Ų, tert-Butyl(phenylacetylenyl)ketone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl(phenylacetylenyl)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 tert-Butyl(phenylacetylenyl)ketone?
The CAS number of tert-Butyl(phenylacetylenyl)ketone is 32398-67-7.
What is the molecular formula of tert-Butyl(phenylacetylenyl)ketone?
The molecular formula of tert-Butyl(phenylacetylenyl)ketone is C13H14O.
What is the molecular weight of tert-Butyl(phenylacetylenyl)ketone?
The molecular weight of tert-Butyl(phenylacetylenyl)ketone is 186.10 g/mol.
Where can I buy tert-Butyl(phenylacetylenyl)ketone?
You can request a quote for tert-Butyl(phenylacetylenyl)ketone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl(phenylacetylenyl)ketone?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl(phenylacetylenyl)ketone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.