Diisodecyl Phthalate-d4 - ≥99 atom% D,≥98% , CAS No.1346604-79-2

CAS: 1346604-79-2 Cat. No.: D331466 分子式: C₂₈H₄₂D₄O₄ 分子量: 450.69

GRADE & PURITY ≥99 atom% D,≥98%

Synonyms

D99290 | Bis(8-methyl-1-nonyl) Phthalate-3,4,5,6-d4 | Diisodecyl Phthalate-d4 | 1,2-(Benzene-d4)dicarboxylic Acid 1,2-Bis(8-methylnonyl) Ester | Bis(8-methylnonyl) (~2~H_4_)benzene-1,2-dicarboxylate | 1346604-79-2 | bis(8-methylnonyl) 3,4,5,6-tetradeuteri

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

Application：

A labelled phtalate ester found in plastic gasket used in food packaging. Used in environmental toxicology studies as a present contaminant.

Specifications

同義語

D99290 | Bis(8-methyl-1-nonyl) Phthalate-3,4,5,6-d4 | Diisodecyl Phthalate-d4 | 1,2-(Benzene-d4)dicarboxylic Acid 1,2-Bis(8-methylnonyl) Ester | Bis(8-methylnonyl) (~2~H_4_)benzene-1,2-dicarboxylate | 1346604-79-2 | bis(8-methylnonyl) 3,4,5,6-tetradeuteri

仕様と純度

≥99 atom% D,≥98%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99 atom% D,≥98%

名前と識別子

• パブケム・シド: 508816701
• カノニカル・スマイル: CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
• IUPAC Name: bis(8-methylnonyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
• InChIKey: ZVFDTKUVRCTHQE-OLNJRPQYSA-N
• INCHI: 1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3/i13D,14D,19D,20D
• 異性体SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C)[2H])[2H]
• 分子量: 450.69
• Reaxy-Rn: 2171889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2171889&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 溶解度: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• 分子量: 450.700 g/mol
• XLogP3: 10.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• Exact Mass: 450.365 Da
• Monoisotopic Mass: 450.365 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 442.000
• Isotope Atom Count: 4
• 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