Di-n-octyl phthalate solution - analytical standard, 1000ug/ml in methanol , CAS No.117-84-0

CAS: 117-84-0 Cat. No.: D108625 Formula: C₂₄H₃₈O₄ Molecular Weight: 390.56 Beilstein Registry Number: 1915994 EC Number: 204-214-7

GRADE & PURITY Analytical standard, 1000ug/ml in methanol

Synonyms

Dioctyl phthalate|DI-N-OCTYL PHTHALATE|117-84-0|dioctyl benzene-1,2-dicarboxylate|DNOP|Vinicizer 85|Dinopol NOP|n-Octyl phthalate|Phthalic acid, dioctyl ester|Phthalic acid di-n-octyl ester|1,2-Benzenedicarboxylic acid, 1,2-dioctyl ester|Dioctyl 1,2-benze

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Dioctyl phthalate | DI-N-OCTYL PHTHALATE | 117-84-0 | dioctyl benzene-1,2-dicarboxylate | DNOP | Vinicizer 85 | Dinopol NOP | n-Octyl phthalate | Phthalic acid, dioctyl ester | Phthalic acid di-n-octyl ester | 1,2-Benzenedicarboxylic acid, 1,2-dioctyl ester | Dioctyl 1,2-benze

Specifications & Purity

analytical standard, 1000ug/ml in methanol

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

528775890

Canonical Smiles

CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

IUPAC Name

dioctyl benzene-1,2-dicarboxylate

InChIKey

MQIUGAXCHLFZKX-UHFFFAOYSA-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

Isomeric SMILES

CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

WGK Germany

2

RTECS

TI1925000

UN Number

3082

Packing Group

III

Molecular Weight

390.56

Beilstein

1915994

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
    • 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: 2-hydroxyisophthalic acid

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4852
• Flash Point(°F): 217℃
• Flash Point(°C): 217℃
• Boil Point(°C): 386.9°C
• Melt Point(°C): -55°C
• Molecular Weight: 390.600 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• Exact Mass: 390.277 Da
• Monoisotopic Mass: 390.277 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 369.000
• 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