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MCPA-isooctyl Solution in Acetonitrile - 100μg/mL in Acetonitrile, high purity , CAS No.26544-20-7(Acetonitrile)
Basic Description
Synonyms
MCPA-isooctyl | MCPA-isooctyl [ISO] | mcpa isooctyl | MCPA ISOOCTYL ESTER | MCPAIsooctylEster | 26544-20-7 | 1238777-58-6 | (4-Chloro-2-methylphenoxy)acetic acid isooctyl ester | ZLQ3JF4KCB | Acetic acid, (4-chloro-2-methylphenoxy)-, isooctyl ester | ((4-Chloro-o-tolyl)oxy)a
Specifications & Purity
100μg/mL in Acetonitrile
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenoxyacetic acid derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
Phenoxy compounds Phenol ethers Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
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
6-methylheptyl 2-(4-chloro-2-methylphenoxy)acetate
INCHI
InChI=1S/C17H25ClO3/c1-13(2)7-5-4-6-10-20-17(19)12-21-16-9-8-15(18)11-14(16)3/h8-9,11,13H,4-7,10,12H2,1-3H3
InChIKey
PDIYKJRLQHHRAG-UHFFFAOYSA-N
Smiles
CC1=C(C=CC(=C1)Cl)OCC(=O)OCCCCCC(C)C
Isomeric SMILES
CC1=C(C=CC(=C1)Cl)OCC(=O)OCCCCCC(C)C
Molecular Weight
312.8
Reaxy-Rn
23084186
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23084186&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
312.800 g/mol
XLogP3
5.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
10
Exact Mass
312.149 Da
Monoisotopic Mass
312.149 Da
Topological Polar Surface Area
35.500 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
294.000
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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