4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
TL;DR: 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS 14901-07-6) is a chemical compound with molecular formula C13H20O and molecular weight 192.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Also Known As: beta-Jonone, BETA-IONONE, Irisone, b-ionone, EC-Lonone
| Molecular Formula | C13H20O |
|---|---|
| Molecular Weight | 192.15 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 192.15141 |
| Heavy Atoms | 14 |
| Complexity | 292.0 |
| Melting Point | -35 °C |
| Boiling Point | 140.0 °C at 18 mmHg |
| Density | 0.9462 - Less dense than water; will float |
| Solubility | Slightly soluble (NTP, 1992) |
| Flash Point | greater than 112.8 °C |
| Vapor Pressure | 0.054 mm Hg at 25 °C |
| Refractive Index | 1.5202 at 20 °C |
Chemical Identifiers
| CAS Number | 14901-07-6 |
|---|---|
| SMILES | CC1=C(C(CCC1)(C)C)C=CC(=O)C |
| InChIKey | PSQYTAPXSHCGMF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS 14901-07-6), with molecular formula C13H20O and molecular weight 192.15 g/mol. IUPAC: 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
Chemical Property Profile of 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
Property Insights of 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one. With a topological polar surface area (TPSA) of 17.1 Ų, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one 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 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
The CAS number of 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one is 14901-07-6.
What is the molecular formula of 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
The molecular formula of 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one is C13H20O.
What is the molecular weight of 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
The molecular weight of 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one is 192.15 g/mol.
Where can I buy 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
You can request a quote for 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
Yes, KEHONG BIO provides custom synthesis services for 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.