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

CAS: 117-84-0 Cat. No.: D108625 분자식: C₂₄H₃₈O₄ 분자량: 390.56 Beilstein Registry Number: 1915994 EC 번호: 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

동의어

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

사양 및 순도

analytical standard, 1000ug/ml in methanol

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

Pubchem Sid

528775890

정식 스마일

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

이성체 SMILES

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

WGK 독일

2

RTECS

TI1925000

UN 번호

3082

포장 그룹

III

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.4852
• 발화점(°F): 217℃
• 발화점(°C): 217℃
• 끓는점(°C): 386.9°C
• 녹는점(°C): -55°C
• 분자량: 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