Dimethyl terephthalate - analytical standard , CAS No.120-61-6

CAS: 120-61-6 Cat. No.: D106860 분자식: C₁₀H₁₀O₄ 분자량: 194.18 Beilstein Registry Number: 1107185 EC 번호: 204-411-8

GRADE & PURITY Analytical standard

Synonyms

DIMETHYL TEREPHTHALATE|120-61-6|Dimethyl p-phthalate|1,4-Benzenedicarboxylic acid, dimethyl ester|Dimethyl 4-phthalate|Di-Me terephthalate|Dimethyl 1,4-benzenedicarboxylate|Dimethyl p-benzenedicarboxylate|Terephthalic Acid Dimethyl Ester|Terephthalic acid

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

DIMETHYL TEREPHTHALATE | 120-61-6 | Dimethyl p-phthalate | 1,4-Benzenedicarboxylic acid, dimethyl ester | Dimethyl 4-phthalate | Di-Me terephthalate | Dimethyl 1,4-benzenedicarboxylate | Dimethyl p-benzenedicarboxylate | Terephthalic Acid Dimethyl Ester | Terephthalic acid

사양 및 순도

analytical standard

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

Pubchem Sid

504751679

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751679

정식 스마일

COC(=O)C1=CC=C(C=C1)C(=O)OC

IUPAC Name

dimethyl benzene-1,4-dicarboxylate

InChIKey

WOZVHXUHUFLZGK-UHFFFAOYSA-N

INCHI

1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3

이성체 SMILES

COC(=O)C1=CC=C(C=C1)C(=O)OC

WGK 독일

1

RTECS

WZ1225000

UN 번호

2811

포장 그룹

I

분자량

194.18

Beilstein

1107185

Reaxy-Rn

1107185

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1107185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives Benzoic acid esters Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - 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 p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.4752
• 발화점(°F): 141 °C
• 발화점(°C): 151°C
• 끓는점(°C): 283°C
• 녹는점(°C): 140.6°C
• 분자량: 194.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 192.000
• 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