3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
TL;DR: 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS 79-89-0) is a chemical compound with molecular formula C14H22O and molecular weight 206.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Also Known As: delta-Iraldeine, Isomethyl-?-ionone, beta-Isomethylionone, Methyl delta ionone, Methyl-delta-ionone
| Molecular Formula | C14H22O |
|---|---|
| Molecular Weight | 206.17 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 206.16707 |
| Heavy Atoms | 15 |
| Complexity | 329.0 |
| Solubility | Practically insoluble to insoluble |
Chemical Identifiers
| CAS Number | 79-89-0 |
|---|---|
| SMILES | CC1=C(C(CCC1)(C)C)C=C(C)C(=O)C |
| InChIKey | NSSHGPBKKVJJMM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS 79-89-0), with molecular formula C14H22O and molecular weight 206.17 g/mol. IUPAC: 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
Chemical Property Profile of 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
Property Insights of 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
The XLogP value of 3.3 indicates that 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.1 Ų, 3-Methyl-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, 3-Methyl-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 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
The CAS number of 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one is 79-89-0.
What is the molecular formula of 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
The molecular formula of 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one is C14H22O.
What is the molecular weight of 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
The molecular weight of 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one is 206.17 g/mol.
Where can I buy 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
You can request a quote for 3-Methyl-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 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-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.