3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-
TL;DR: 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- (CAS 127-51-5) 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-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Also Known As: Isonaline 70, Alpha-isomethylionone, a-iso-Methylionone, A-Cetone, Isomethyl-alpha-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 | 318.0 |
| Density | 0.925-0.934 |
| Refractive Index | 1.498-1.503 |
Chemical Identifiers
| CAS Number | 127-51-5 |
|---|---|
| SMILES | CC1=CCCC(C1C=C(C)C(=O)C)(C)C |
| InChIKey | JRJBVWJSTHECJK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- (CAS 127-51-5), with molecular formula C14H22O and molecular weight 206.17 g/mol. IUPAC: 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.
Chemical Property Profile of 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-
Property Insights of 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-
The XLogP value of 3.3 indicates that 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- 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-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- 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-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-?
The CAS number of 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- is 127-51-5.
What is the molecular formula of 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-?
The molecular formula of 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- is C14H22O.
What is the molecular weight of 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-?
The molecular weight of 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- is 206.17 g/mol.
Where can I buy 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-?
You can request a quote for 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-?
Yes, KEHONG BIO provides custom synthesis services for 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.