Dimethyl adipate(DMA) - Standard for GC, ≥99.5%(GC) , CAS No.627-93-0

CAS: 627-93-0 Cat. No.: D103059 Fórmula: C₈H₁₄O₄ Peso molecular: 174.19 Beilstein Registry Number: 1707443 Número EC: 211-020-6

CALIDAD & PUREZA Standard for GC, ≥99.5%(GC)

Synonyms

Dimethyl adipate|627-93-0|Dimethyl hexanedioate|HEXANEDIOIC ACID, DIMETHYL ESTER|Dimethyladipate|Adipic acid dimethyl ester|Adipic acid, dimethyl ester|1,6-Dimethylhexanedioate|DBE 6|1,6-dimethyl hexanedioate|hexanedioic acid dimethyl ester|MFCD00008469|a

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

Dimethyl adipate | 627-93-0 | Dimethyl hexanedioate | HEXANEDIOIC ACID, DIMETHYL ESTER | Dimethyladipate | Adipic acid dimethyl ester | Adipic acid, dimethyl ester | 1,6-Dimethylhexanedioate | DBE 6 | 1,6-dimethyl hexanedioate | hexanedioic acid dimethyl ester | MFCD00008469 | a

Especificaciones y pureza

Standard for GC, ≥99.5%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Standard for GC

Pureza

≥99.5%(GC)

Nombres e identificadores

Pubchem Sid

528771591

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771591

Sonrisas canónicas

COC(=O)CCCCC(=O)OC

IUPAC Name

dimethyl hexanedioate

InChIKey

UDSFAEKRVUSQDD-UHFFFAOYSA-N

INCHI

1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3

Isómeros SMILES

COC(=O)CCCCC(=O)OC

WGK Alemania

1

RTECS

AV1645000

Peso molecular

174.19

Beilstein

1707443

Reaxy-Rn

1707443

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1707443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Dicarboxylic acids and derivatives Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• External Descriptors: fatty acid methyl ester

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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.4285
• Punto de inflamación (°F): 107℃
• Punto de inflamación (°C): 107℃
• Punto de ebullición (°C): 215-225 °C
• Punto de fusión (°C): 8°C
• Peso molecular: 174.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 174.089 Da
• Monoisotopic Mass: 174.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 135.000
• 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