Diisononyl cyclohexane-1,2-dicarboxylate - ≥95% , CAS No.166412-78-8

CAS: 166412-78-8 Cat. No.: D298750 Peso molecular: 422.64 Número EC: 605-439-7

GRADE & PURITY ≥95%

Synonyms

AKOS016005012 | DSSTox_CID_27395 | Flocare 35138 | C26H48O4 | HSDB 8098 | 1,2-Cyclohexanedicarboxylic acid, diisononyl ester | AC-24824 | AC-6688 | 1,2-Cyclohexanedicarboxylic acid, 1,2-diisononyl ester | NCGC00254351-01 | SCHEMBL337395 | DI-ISONONYL-CYCL

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS016005012 | DSSTox_CID_27395 | Flocare 35138 | C26H48O4 | HSDB 8098 | 1, 2-Cyclohexanedicarboxylic acid, diisononyl ester | AC-24824 | AC-6688 | 1, 2-Cyclohexanedicarboxylic acid, 1, 2-diisononyl ester | NCGC00254351-01 | SCHEMBL337395 | DI-ISONONYL-CYCL

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504766517
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766517
• Sonrisas canónicas: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
• IUPAC Name: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
• InChIKey: HORIEOQXBKUKGQ-UHFFFAOYSA-N
• INCHI: 1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3
• Isómeros SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
• Peso molecular: 422.64
• Reaxy-Rn: 14253835
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14253835&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Fatty alcohol ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
• 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

Propiedades químicas y físicas

• Peso molecular: 424.700 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• Exact Mass: 424.355 Da
• Monoisotopic Mass: 424.355 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 416.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Haoyue Tan, Pan Gao, Yiwen Luo, Xiao Gou, Pu Xia, Pingping Wang, Lu Yan, Shaoqing Zhang, Jing Guo, Xiaowei Zhang, Hongxia Yu, Wei Shi.  (2023)  Are New Phthalate Ester Substitutes Safer than Traditional DBP and DiBP? Comparative Endocrine-Disrupting Analyses on Zebrafish Using In Vivo, Transcriptome, and In Silico Approaches.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:37677100] [10.1021/acs.est.3c03282]

2. Yanbo Sun, Jia Li, Yan Du, Hongyu Niu, Chuang Li, Changhai Liang.  (2023)  Ultrauniform Ru Nanoclusters as Efficient Hydrogenation Catalysts for Phthalates.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c00130]

3. Bingzhe Dong, Jian Guo, Guangqiang Xu, Hongbin Hou, Rulin Yang, Xuanhua Guo, Qinggang Wang.  (2024)  Trash into treasure: Chemical upcycling of poly(ɛ-caprolactone) waste plastic to plasticizer with excellent plasticizing performance and migration resistance.  Sustainable Materials and Technologies,      [PMID:] [10.1016/j.susmat.2024.e00823]

4. Young-Min Lee, Youyoung Lim, Sohyun Kang, Sunmi Kim.  (2025)  Migration of phthalate and non-phthalate plasticizers from polyvinyl chloride (PVC) materials.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:41005168] [10.1016/j.scitotenv.2025.180559]