Diisononyl phthalate（DINP） - analytical standard, ≥99.5% , CAS No.28553-12-0

CAS: 28553-12-0 Cat. No.: D111290 Molecular Weight: 418.61 EC Number: 249-079-5

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

EINECS 271-090-9 | (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one | AKOS015838981 | BIDD:ER0440 | Bis(7-methyloctyl)phthalate | DSSTox_CID_2521 | EC 271-090-9 | Tox21_200745 | Tox21_303462 | DIISONONYL PHTHALATE | 1,2-Benzenedicarb

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EINECS 271-090-9 | (3S, 4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one | AKOS015838981 | BIDD:ER0440 | Bis(7-methyloctyl)phthalate | DSSTox_CID_2521 | EC 271-090-9 | Tox21_200745 | Tox21_303462 | DIISONONYL PHTHALATE | 1, 2-Benzenedicarb

Specifications & Purity

analytical standard, ≥99.5%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
• IUPAC Name: bis(7-methyloctyl) benzene-1,2-dicarboxylate
• InChIKey: HBGGXOJOCNVPFY-UHFFFAOYSA-N
• INCHI: 1S/C26H42O4/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/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
• Isomeric SMILES: CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
• Alternate CAS: 68515-48-0
• Molecular Weight: 418.61
• Reaxy-Rn: 2165205
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2165205&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: diester - phthalate ester

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

Associated Targets(Human)

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

Discover Target: THRB

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.485
• Flash Point(°C): 235 °C
• Boil Point(°C): 252 °C/5.3 mmHg
• Melt Point(°C): -43 °C
• Molecular Weight: 418.600 g/mol
• XLogP3: 9.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• 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: 416.000
• 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

1. Qing Zhang, Li-Chong Hao, Yu Hong.  (2020)  Exposure evaluation of diisononyl phthalate in the adults of Drosophila melanogaster: Potential risks in fertility, lifespan, behavior, and modes of action.  COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY C-TOXICOLOGY & PHARMACOLOGY,      [PMID:32781294] [10.1016/j.cbpc.2020.108847]

2. Nai-Xian Feng, Jiao Yu, Ce-Hui Mo, Hai-Ming Zhao, Yan-Wen Li, Bing-Xiao Wu, Quan-Ying Cai, Hui Li, Dong-Mei Zhou, Ming-Hung Wong.  (2017)  Biodegradation of di-n-butyl phthalate (DBP) by a novel endophytic Bacillus megaterium strain YJB3.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:29112835] [10.1016/j.scitotenv.2017.10.298]

3. Shidong Li, Xinran Yang, Lezhou Yi, Jiayi Wu, Xingxing Yang, Mei Wei, Feng Xiao, Xinhong Chen, Lina Huang.  (2026)  Mechanism Investigation and Standardized Equipment Development of Sequential Multi-Frequency Ultrasonic Extraction for Plasticizers in Polymer Materials.  Polymers,  18  (5):   [PMID:41829264] [10.3390/polym18050567]