Dimethyl adipate(DMA) - AR, ≥99% , CAS No.627-93-0

CAS: 627-93-0 Cat. No.: D103057 Summenformel: C₈H₁₄O₄ Molekulargewicht: 174.19 Beilstein Registry Number: 1707443 EG-Nummer: 211-020-6

GRADE & PURITY AR, ≥99%

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

Übersicht

Micro/nanoencapsulation for cool thermal energy storage: Dimethyl adipate has been encapsulated into a polymer shell, improving its thermal properties and making it suitable for cool thermal energy storage applications (Trivedi & Parameshwaran, 2022).
Sustainable production via non-heme iron (III) catalysis: A method for producing dimethyl adipate through oxidative cleavage of catechol using non-heme iron (III) catalysts highlights an environmentally friendly approach (Jastrzebski et al., 2015).
Boosted nitrilation for adiponitrile production: The development of bimetallic oxide catalysts for the nitrilation of dimethyl adipate to adiponitrile shows enhanced activity and selectivity, important for industrial applications (Guo et al., 2023).

Specifications

Synonyme

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]

Spezifikationen & Reinheit

AR, ≥99%

Storage

Room temperature

Verschickt in

Normal

Note

AR

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

504752307

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752307

Kanonisches Lächeln

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

Isomere SMILES

COC(=O)CCCCC(=O)OC

WGK Deutschland

1

RTECS

AV1645000

Molekulargewicht

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
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Miscible with alcohols and ether. Immiscible with water.
• Empfindlichkeit: Moisture sensitive.
• Brechungsindex: 1.4285
• Flammpunkt (°F): 107℃
• Flammpunkt (°C): 107℃
• Siedepunkt (°C): 215-225 °C
• Schmelzpunkt (°C): 8°C
• Molekulargewicht: 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