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Metabolism
Butyl Isobutyl Phthalate - 10mM in DMSO, high purity , CAS No.17851-53-5
Butyl Isobutyl Phthalate - 10mM in DMSO, high purity , CAS No.17851-53-5
Basic Description
Synonyms
BUTYL ISOBUTYL PHTHALATE | 17851-53-5 | Phthalic acid, butyl isobutyl ester | 1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester | 1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate | ButylIsobutylPhthalate | ZFJ3BJ8E4K | MFCD11114531 | 1,2-Benzenedicarboxyli
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acid esters
Alternative Parents
Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
INCHI
InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
UVIVWIFUPKGWGF-UHFFFAOYSA-N
Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Isomeric SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Molecular Weight
278.34
Reaxy-Rn
3096495
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3096495&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
278.340 g/mol
XLogP3
4.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
9
Exact Mass
278.152 Da
Monoisotopic Mass
278.152 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
312.000
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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