Dihexyl Phthalate - ≥97% , CAS No.84-75-3

CAS: 84-75-3 Cat. No.: P101985 Fórmula: C₂₀H₃₀O₄ Peso molecular: 334.45 Número EC: 201-559-5

GRADE & PURITY ≥97%

Synonyms

Dihexyl 1,2-benzenedicarboxylate | KCXZNSGUUQJJTR-UHFFFAOYSA-N | N-Dihexyl phthalate | AI3-04274 | Dihexylester kyseliny ftalove | Q26841288 | DTXCID505068 | 1,2-Benzenedioic acid dihexyl ester | S10762 | 42MAH1QFG5 | Dihexyl phthalate, analytical standar

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Dihexyl 1,2-benzenedicarboxylate | KCXZNSGUUQJJTR-UHFFFAOYSA-N | N-Dihexyl phthalate | AI3-04274 | Dihexylester kyseliny ftalove | Q26841288 | DTXCID505068 | 1,2-Benzenedioic acid dihexyl ester | S10762 | 42MAH1QFG5 | Dihexyl phthalate, analytical standar

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488180159
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180159
• Sonrisas canónicas: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
• IUPAC Name: dihexyl benzene-1,2-dicarboxylate
• InChIKey: KCXZNSGUUQJJTR-UHFFFAOYSA-N
• INCHI: 1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
• Isómeros SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
• Número ONU: 3082
• Grupo de embalaje: III
• Peso molecular: 334.45
• Reaxy-Rn: 1886839
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1886839&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Phthalates

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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Índice de refracción: 1.49
• Punto de inflamación (°F): 177 °C
• Punto de inflamación (°C): 177°C
• Punto de ebullición (°C): 185°C
• Peso molecular: 334.400 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 334.214 Da
• Monoisotopic Mass: 334.214 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 320.000
• 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

Referencias

1. Wenhui Li, Xuecheng Zhang, Haojie Zhang, Cheng Zhang, Yingjie Chen, Cong Li, Yonghong Hu, Xiaoping Yu, Biao Zhang, Xiaodong Lin.  (2023)  A Nanozymatic-Mediated Smartphone Colorimetric Sensing Platform for the Detection of Dimethyl Phthalate (DMP) and Dibutyl Phthalate (DBP).  Biosensors-Basel,  13  (10): (919).  [PMID:37887112] [10.3390/bios13100919]

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. Zhe Zhai, Xiao Wang, Yan Huang, Hao Yang, Yuchao Zhao.  (2023)  Fabrication of advanced positively charged polyamide nanofiltration membrane for effective removal of heavy metal ions via surfactant-plasticizer-synergy assisted interfacial polymerization.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.124216]

4. Yan-Yan Liu, Yi-Xin Zhang, Hua-Mei Wen, Xiao-Long Liu, Xin-Jiong Fan.  (2023)  Cloning and rational modification of a cold-adapted esterase for phthalate esters and parabens degradation.  CHEMOSPHERE,      [PMID:36925017] [10.1016/j.chemosphere.2023.138393]

5. Ya Wu, Rongmiao Fang, Hao Li, Jingyao Li, Dan Zhao, NaNa Chang, Huaming Sun, Jun Shi.  (2022)  Synergistic effect of ferrous ion-activated hydrogen peroxide and persulfate on the degradation of phthalates in aquatic environments by non-target analysis.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.139100]

6. Yan Wu, Panpan Cao, Yanhao Jiang, Yanjuan Liu, Yuefei Zhang, Wei Chen, Zhengwu Bai, Sheng Tang.  (2022)  Ingenious introduction of aminopropylimidazole to tune the hydrophobic selectivity of dodecyl-bonded stationary phase for environmental organic pollutants.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.107933]

7. Ning Zhang, Dan Li, Mengyao Mu, Minghua Lu.  (2022)  Partially fluorinated UiO-66-NH2(Zr): Positive effect of the fluorine moiety on the adsorption capacity for environmental pollutants of metal–organic frameworks.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.137467]

8. Qidong Yu, Yaping Wu, Wenmin Zhang, Wende Ma, Juan Wang, Hui Chen, Qingqing Ding, Lan Zhang.  (2022)  Rapidly covalent immobilization of β-ketoenamine-linked covalent organic framework on fibers for efficient solid-phase microextraction of phthalic acid esters.  TALANTA,      [PMID:35334434] [10.1016/j.talanta.2022.123380]

9. Shasha Zhang, Ran Wang, Yijing Wu, Zhuling Chen, Ping Tong, Yu He, Zian Lin, Zongwei Cai.  (2022)  One-pot synthesis of magnetic covalent organic frameworks for highly efficient enrichment of phthalate esters from fine particulate matter.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:35202922] [10.1016/j.chroma.2022.462906]

10. Leng Yue, Sun Yonghai, Huang Wei, Lv Chengyu, Cui Jingyan, Li Tiezhu, Wang Yongjun.  (2021)  Identification of dicyclohexyl phthalate as a glucocorticoid receptor antagonist by molecular docking and multiple in vitro methods.  MOLECULAR BIOLOGY REPORTS,  48  (4): (3145-3154).  [PMID:33881729] [10.1007/s11033-021-06303-2]

11. Yi Hao, Yuan Gao, Luyao Gao, Yulian He, Yingying Niu, Sameer Hussain, Ruixia Gao, Lisa D. Pfefferle, M. Shahid, Sicen Wang.  (2021)  Amphiphilic core–shell magnetic adsorbents for efficient removal and detection of phthalate esters.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.129817]

12. Luyao Gao, Yuhai Tang, Chaofeng Wang, Lu Yao, Junjie Zhang, Ruixia Gao, Xiaoshuang Tang, Tie Chong, Huan Zhang.  (2019)  Highly-efficient amphiphilic magnetic nanocomposites based on a simple sol-gel modification for adsorption of phthalate esters.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:31121431] [10.1016/j.jcis.2019.05.031]

13. 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]

14. 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]

15. Xu Guo, Dandan Yang, Yanhua Chen, Jie Ding, Lan Ding, Daqian Song.  (2024)  Highly sensitive ratiometric fluorescence detection of dibutyl phthalate in liquor and water using bio-based fluorescent molecularly imprinted polymers.  TALANTA,      [PMID:39657521] [10.1016/j.talanta.2024.127329]

16. Yanbin Yu, Linlin Wang, Qing Yu, Qianru Wu, Yu He, Zongwei Cai.  (2024)  Investigation of interaction mechanism between polyvinyl chloride microplastics and phthalate acid esters using APGC-MS/MS.  TALANTA,      [PMID:39342673] [10.1016/j.talanta.2024.126942]

17. Ning Wang, Nan Zhang, Mei-Ling Sun, Yan Sun, Qing-Yu Dong, Yu Wang, Zeng-Tian Gu, Hai-Tao Ding, Qi-Long Qin, Yong Jiang, Xiu-Lan Chen, Yu-Zhong Zhang, Chao Gao, Chun-Yang Li.  (2024)  Molecular insights into the catalytic mechanism of a phthalate ester hydrolase.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:39013318] [10.1016/j.jhazmat.2024.135191]

18. Yaqiong Qin, Kunling Liu, Cong Nie, Fuwei Xie, Xiaoyu Wang, Ashraf Ali, Bing Wang, Qunye Hong, Wenjie Zhao.  (2025)  One pot preparation of magnetic benzylated cyclodextrin-based hyper-cross-linked polymer for phthalate esters extraction from tea beverages.  FOOD CHEMISTRY,      [PMID:39938268] [10.1016/j.foodchem.2025.143253]

19. Kaixing Luo, Yu Luo, Yanjuan Liu, Yuefei Zhang, Wei Chen, Zhengwu Bai, Sheng Tang.  (2022)  Hydrophobic and hydrophilic selectivity of a multifunctional carbonyldiimidazolium/dodecyl modified silica stationary phase.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:35810643] [10.1016/j.chroma.2022.463300]

20. Xiaojie Duan, Zhengqiang Jiang, Yu Liu, Qiaojuan Yan, Man Xiang, Shaoqing Yang.  (2019)  High-level expression of codon-optimized Thielavia terrestris cutinase suitable for ester biosynthesis and biodegradation.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:31129216] [10.1016/j.ijbiomac.2019.05.173]

21. Yaming Sun, Shiqi Chai, Junnan Li, Chenchen Song, Hailiang Zhao, Lijun He, Dongmei Liu.  (2026)  MOF-199/graphene aerogel-derived porous carbon as solid-phase microextraction coating for the highly sensitive determination of phthalate acid esters in condiments.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:41616631] [10.1016/j.chroma.2026.466749]

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 84-75-3, the molecular formula is C20H30O4, and the molecular weight is 334.45 g/mol. InChIKey KCXZNSGUUQJJTR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.