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Irone - technical, mixture of isomers (mainly the α-isomer), ≥90% (GC), high purity , CAS No.79-69-6
Basic Description
Synonyms
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)- | EINECS 201-219-6 | Q27108610 | 4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one | 2,6-cis-(2(1),2(2))-alpha-Ionone, cis- | alpha-Ionone, methyl- | UNII-19V3ECX465 | Ionone 6-Methyl, alpha | D
Specifications & Purity
technical grade, ≥90%(GC), mixture of isomers (mainly the α-isomer)
Grade
technical grade
Product Description
Description
Irone is a bioactive compound that is produced by an endophytic fungus in the rhizomes ofIris germanica.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Sesquiterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Sesquiterpenoids
Alternative Parents
Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Sesquiterpenoid - Ionone derivative - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic 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
enone - methyl ketone
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
(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
INCHI
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+
InChIKey
JZQOJFLIJNRDHK-CMDGGOBGSA-N
Smiles
CC1CC=C(C(C1(C)C)C=CC(=O)C)C
Isomeric SMILES
CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C
WGK Germany
2
RTECS
EN0335000
Molecular Weight
206.32
Reaxy-Rn
2209779
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209779&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
206.320 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
206.167 Da
Monoisotopic Mass
206.167 Da
Topological Polar Surface Area
17.100 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
307.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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