Dinonyl phthalate(mixture of isomers) - Standard for GC, ≥99.5%(GC) , CAS No.84-76-4

CAS: 84-76-4 Cat. No.: D109044 Molecular Weight: 418.61 EC Number: 201-560-0

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

Ditrimethylhexyl phthalate | 1,2-dinonyl benzene-1,2-dicarboxylate | 1,2-Benzenedicarboxylic acid, 1,2-dinonyl ester | 90UCU78V8R | DINONYL PHTHALATE [HSDB] | Dinonyl phthalate, mixture of isomers | Nonyl phthalate | 4-09-00-03183 (Beilstein Handbook Refe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ditrimethylhexyl phthalate | 1, 2-dinonyl benzene-1, 2-dicarboxylate | 1, 2-Benzenedicarboxylic acid, 1, 2-dinonyl ester | 90UCU78V8R | DINONYL PHTHALATE [HSDB] | Dinonyl phthalate, mixture of isomers | Nonyl phthalate | 4-09-00-03183 (Beilstein Handbook Refe

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC
• IUPAC Name: dinonyl benzene-1,2-dicarboxylate
• InChIKey: DROMNWUQASBTFM-UHFFFAOYSA-N
• INCHI: 1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
• Isomeric SMILES: CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC
• RTECS: TI1800000
• Molecular Weight: 418.61
• Reaxy-Rn: 1916263
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1916263&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Refractive Index: 1.4825-1.4845
• Flash Point(°F): 216℃
• Flash Point(°C): 216℃
• Boil Point(°C): 279-287°C
• Molecular Weight: 418.600 g/mol
• XLogP3: 10.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• Exact Mass: 418.308 Da
• Monoisotopic Mass: 418.308 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 395.000
• 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

References

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2. Min Wang, Haibo Wang, Chisheng Hu, Jianmian Deng, Baoyou Shi.  (2023)  Phthalate acid esters promoted the enrichment of chlorine dioxide-resistant bacteria and their functions related to human diseases in rural polyvinyl chloride distribution pipes.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:37406691] [10.1016/j.scitotenv.2023.165282]

3. Jianqiang Sun, Haofeng Zhu, Xindong Yang, Yan Zheng, Tianchi Sun, Honglei Xu, Jiaqi Meng, Anping Zhang.  (2022)  Carboxylesterase and lipase-catalyzed degradation of phthalate esters in soil and water: Congener structure selectivity and specificity.  Environmental Technology & Innovation,      [PMID:] [10.1016/j.eti.2022.102571]

4. Ying Zhang, Yidan Wang, Baoqing Bai, Xu Jing, Ligang Yu, Jinhua Zhang, Tao Bo, Huilin Liu, Ying Gu, Yukun Yang.  (2025)  Bimetallic lanthanide metal–organic framework supported ratiometric molecularly imprinted fluorescence sensor: An innovation for selective and visual detection of dimethyl phthalate.  FOOD CHEMISTRY,      [PMID:39983473] [10.1016/j.foodchem.2025.143373]

5. Mengjie Qin, Mengmeng Zhou, Dongxue Li, Xuejing Lou, Jiawen Zhu, Xiao Tian, Ning Zhang, Wende Ma, Minghua Lu.  (2024)  Boronic acid functionalized of covalent organic framework for high performance capture of trace phthalates.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39488121] [10.1016/j.chroma.2024.465481]

6. Haibo Wang, Min Wang, Yukang Li, Xinyuan Yang, Xueci Xing, Baoyou Shi.  (2025)  Chlorination enhances the phthalates release and increases the cytotoxicity and bacterial functions related to human disease of drinking water in plastic pipes.  WATER RESEARCH,      [PMID:39908590] [10.1016/j.watres.2025.123218]

7. Jianjun Shu, Pengfei Xie, Danni Lin, Rongfeng Chen, Jiang Wang, Beibei Zhang, Mingming Liu, Hanlan Liu, Fan Liu.  (2013)  Two highly stable and selective solid phase microextraction fibers coated with crown ether functionalized ionic liquids by different sol–gel reaction approaches.  ANALYTICA CHIMICA ACTA,      [PMID:24331051] [10.1016/j.aca.2013.11.006]

8. Yiwei Zhao, Qiao Li, Lei Huang, Xilei Ye, Huaixia Chen, Xueping Dang.  (2025)  Diethoxy-pillar[5]arenes doped poly(deep eutectic solvent-co-ethylene glycol dimethacrylate) monolithic column: An efficient sorbent for pipette tip micro solid-phase extraction and sensitive determination of eight phthalate esters in baijiu.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.116004]