Dioctyl phthalate-3,4,5,6-d₄ - ≥98%,≥98 atom% D , CAS No.93952-13-7

CAS: 93952-13-7 Cat. No.: D472068 Peso molecular: 394.58 Número EC: 106-342-8

GRADE & PURITY ≥98%,≥98 atom% D

Synonyms

Dioctyl phthalate-d4 | Di-N-octyl phthalate(ring-d4) | dioctyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate | AS-83339 | Dioctyl phthalate-3,4,5,6-d4, analytical standard | Phthalic acid, bis-n-octyl ester D4 100 microg/mL in Acetonitrile | 1,2-dioctyl

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Dioctyl phthalate-d4 is the deuterium labeled Dioctyl phthalate.

Specifications

Sinónimos

Dioctyl phthalate-d4 | Di-N-octyl phthalate(ring-d4) | dioctyl 3, 4, 5, 6-tetradeuteriobenzene-1, 2-dicarboxylate | AS-83339 | Dioctyl phthalate-3, 4, 5, 6-d4, analytical standard | Phthalic acid, bis-n-octyl ester D4 100 microg/mL in Acetonitrile | 1, 2-dioctyl

Especificaciones y pureza

≥98%, ≥98 atom% D

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%, ≥98 atom% D

Nombres e identificadores

• Sonrisas canónicas: [2H]c1c([2H])c([2H])c(C(=O)OCCCCCCCC)c(c1[2H])C(=O)OCCCCCCCC
• IUPAC Name: dioctyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
• InChIKey: MQIUGAXCHLFZKX-AMEAAFLOSA-N
• INCHI: 1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3/i13D,14D,17D,18D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCCCCCC)C(=O)OCCCCCCCC)[2H])[2H]
• CAS alternativo: 117-84-0（unlabelled）
• Número ONU: 3082
• Grupo de embalaje: III
• Peso molecular: 394.58
• Reaxy-Rn: 1915994
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1915994&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: 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

• Sensibilidad: Light sensitive
• Índice de refracción: 1.486 (lit.)
• Punto de ebullición (°C): 384 °C (lit.)
• Punto de fusión (°C): −50 °C (lit.)
• Peso molecular: 394.600 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• Exact Mass: 394.302 Da
• Monoisotopic Mass: 394.302 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 369.000
• 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