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Phomalone - ≥95% (LC/MS-UV), high purity , CAS No.159768-89-5
Basic Description
Synonyms
Phomalone, >=95% (LC/MS-UV) | DTXSID10166722 | 1-(2,4-Dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl)butan-1-one | 1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one | AKOS040735667 | CHEBI:182590 | 1-Butanone, 1-(2,4-dihydroxy-3-(2-hydroxyethy
Specifications & Purity
≥95%(LC/MS-UV)
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Description
Natural product derived from fungal source.Antifungal metabolite
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Butyrophenones Tyrosols and derivatives Methoxyphenols Anisoles Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes Resorcinols Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Hydrocarbon derivatives Organic oxides Primary alcohols
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Butyrophenone - Methoxyphenol - Tyrosol derivative - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Resorcinol - Aryl alkyl ketone - Methoxybenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ether - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one
INCHI
InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3
InChIKey
PTBQWWHUOMDVFS-UHFFFAOYSA-N
Smiles
CCCC(=O)C1=C(C=C(C(=C1O)CCO)O)OC
Isomeric SMILES
CCCC(=O)C1=C(C=C(C(=C1O)CCO)O)OC
PubChem CID
178026
Molecular Weight
254.28
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
DMSO: 1mg/mL
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
254.280 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
254.115 Da
Monoisotopic Mass
254.115 Da
Topological Polar Surface Area
87.000 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
268.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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