≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(=CC(=O)O)C=CC=C(C)C1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)OCC(F)F |
|---|---|
| IUPAC Name | (2E,4E,6Z)-7-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-3-methylocta-2,4,6-trienoic acid |
| InChIKey | BHIBZAZKKARFIM-XRYBSMBUSA-N |
| INCHI | 1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)/b10-9+,16-12+,17-11- |
| Isomeric SMILES | C/C(=C\C(=O)O)/C=C/C=C(/C)\C1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)OCC(F)F |
| Molecular Weight | 420.53 |
| Reaxy-Rn | 47497214 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47497214&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | Phenylpropenes Phenylpropanes Medium-chain fatty acids Styrenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Halogenated fatty acids Methyl-branched fatty acids Unsaturated fatty acids Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Sesquiterpenoid - Phenylpropane - Phenylpropene - Phenoxy compound - Phenol ether - Styrene - Medium-chain fatty acid - Alkyl aryl ether - Branched fatty acid - Halogenated fatty acid - Methyl-branched fatty acid - Fatty acyl - Benzenoid - Unsaturated fatty acid - Fatty acid - Monocyclic benzene moiety - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alkyl fluoride - Organooxygen compound - Alkyl halide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
| External Descriptors | Not available |
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| Solubility | Solvent:DMSO, Max Conc. mg/mL: 42.05, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 21.03, Max Conc. mM: 50 |
|---|---|
| Molecular Weight | 420.500 g/mol |
| XLogP3 | 8.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Exact Mass | 420.248 Da |
| Monoisotopic Mass | 420.248 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 663.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 3 |
| Covalently-Bonded Unit Count | 1 |
