DBE-5 dibasic ester - ≥98% , CAS No.1119-40-0

CAS: 1119-40-0 Cat. No.: D102756 Formula: CH₃OCO(CH₂)₃COOCH₃ Molecular Weight: 160.17 Beilstein Registry Number: 1771444 EC Number: 214-277-2

GRADE & PURITY ≥98%

Synonyms

Q-200994 | Glutaric acid, dimethyl ester | G0185 | MFCD00008468 | DTXCID105122 | NSC 58578 | 1,5-dimethyl pentanedioate | 1I9VFA346P | AI3-06026 | BBL011506 | Glutaric acid-dimethyl ester | DIMETHYL GLUTARATE | HSDB 5789 | pentanedioic acid dimethyl ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q-200994 | Glutaric acid, dimethyl ester | G0185 | MFCD00008468 | DTXCID105122 | NSC 58578 | 1,5-dimethyl pentanedioate | 1I9VFA346P | AI3-06026 | BBL011506 | Glutaric acid-dimethyl ester | DIMETHYL GLUTARATE | HSDB 5789 | pentanedioic acid dimethyl ester

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Product Line

D102756-100g

Names and Identifiers

Pubchem Sid

504752536

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752536

Canonical Smiles

COC(=O)CCCC(=O)OC

IUPAC Name

dimethyl pentanedioate

InChIKey

XTDYIOOONNVFMA-UHFFFAOYSA-N

INCHI

1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3

Isomeric SMILES

COC(=O)CCCC(=O)OC

WGK Germany

1

Molecular Weight

160.17

Beilstein

1771444

Reaxy-Rn

1771444

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1771444&ln=

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water. (53 g/L)
• Refractive Index: 1.424
• Flash Point(°F): 217.40°F
• Flash Point(°C): 103℃
• Boil Point(°C): 93-95°C/13mmHg
• Molecular Weight: 160.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 125.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1119-40-0, the molecular formula is C7H12O4, and the molecular weight is 160.17 g/mol. InChIKey XTDYIOOONNVFMA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.