Dimethyl adipate(DMA) - CP, ≥98% , CAS No.627-93-0

CAS: 627-93-0 Cat. No.: D103058 Formule: C₈H₁₄O₄ Poids moléculaire: 174.19 Beilstein Registry Number: 1707443 Numéro CE: 211-020-6

QUALITÉ & PURETÉ CP, ≥98%

Synonyms

Dimethyl 1,6-hexanedioate | AI3-00668 | J-660024 | MLS001065612 | EC 211-020-6 | BY71RX0R62 | hexanedioic acid dimethyl ester | Hexanedioic acid, 1,6-dimethyl ester | Tox21_201912 | BBL011467 | CHEBI:34715 | Dimethyl adipate, 98% | DIMETHYL ADIPATE [INCI]

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

Dimethyl 1,6-hexanedioate | AI3-00668 | J-660024 | MLS001065612 | EC 211-020-6 | BY71RX0R62 | hexanedioic acid dimethyl ester | Hexanedioic acid, 1,6-dimethyl ester | Tox21_201912 | BBL011467 | CHEBI:34715 | Dimethyl adipate, 98% | DIMETHYL ADIPATE [INCI]

Spécifications et pureté

CP, ≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

CP

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528771590

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771590

Sourires canoniques

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

Isomères SMILES

COC(=O)CCCCC(=O)OC

WGK Allemagne

1

RTECS

AV1645000

Poids moléculaire

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
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive.
• Indice de réfraction: 1.4285
• Point d'éclair (°F): 107℃
• Point d'éclair (°C): 107℃
• Point d'ébullition (°C): 215-225 °C
• Point de fusion (°C): 8°C
• Poids moléculaire: 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