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Di-n-octyl phthalate - analytical standard,>99%(GC), high purity , CAS No.117-84-0
Basic Description
Synonyms
di-n-octylphthalate | HSDB 1345 | Dioctyl o-phthalate | Dioctyl phthalate | di-octyl phthalate | AI3-15071 (USDA) | O-Benzenedicarboxylicacid Dioctylester | BIDD:ER0319 | P0304 | Tox21_300549 | BRN 1915994 | CAS-117-84-0 | 1,2-dioctyl benzene-1,2-dicarbox
Specifications & Purity
analytical standard, ≥99%(GC)
Shipped In
Normal
Grade
analytical standard
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
2-hydroxyisophthalic acid
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)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504751650
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504751650
IUPAC Name
dioctyl benzene-1,2-dicarboxylate
INCHI
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKey
MQIUGAXCHLFZKX-UHFFFAOYSA-N
Smiles
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
Isomeric SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
WGK Germany
2
RTECS
TI1925000
UN Number
3082
Packing Group
III
Molecular Weight
390.56
Beilstein
1915994
Reaxy-Rn
1915994
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1915994&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.4852
Flash Point(°F)
217℃
Flash Point(°C)
217℃
Boil Point(°C)
386.9°C
Melt Point(°C)
-55°C
Molecular Weight
390.600 g/mol
XLogP3
9.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
18
Exact Mass
390.277 Da
Monoisotopic Mass
390.277 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
369.000
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
Citations of This Product
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37 Citations
C2328324