Taxonomic Classification

Taxonomy Tree

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
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. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CXCL8 Tchem Interleukin-8 (642 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
I2207384	Certificate of Analysis	Jun 10, 2025	D350552
I2207571	Certificate of Analysis	Jun 10, 2025	D350552
I2207572	Certificate of Analysis	Jun 10, 2025	D350552
I2207573	Certificate of Analysis	Jun 10, 2025	D350552
K2413267	Certificate of Analysis	Jun 22, 2024	D350552
K2413295	Certificate of Analysis	Jun 22, 2024	D350552

Chemical and Physical Properties

Solubility	Chloroform (Slightly), Ethyl Acetate (Slightly)
Boil Point(°C)	267° C at 0.4 kPa
Melt Point(°C)	155.88° C (Predicted)
Molecular Weight	474.700 g/mol
XLogP3	12.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	24
Exact Mass	474.371 Da
Monoisotopic Mass	474.371 Da
Topological Polar Surface Area	52.600 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	446.000
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

Solution Calculators

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Reviews

Pubchem Sid	504752931
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504752931
Canonical Smiles	CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC
IUPAC Name	diundecyl benzene-1,2-dicarboxylate
InChIKey	QQVHEQUEHCEAKS-UHFFFAOYSA-N
INCHI	1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3
Isomeric SMILES	CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC
Molecular Weight	474.72
Reaxy-Rn	1894045
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1894045&ln=

Specifications

Documentation