Diethyl sebacate - Standard for GC, ≥99.5%(GC) , CAS No.110-40-7

CAS: 110-40-7 Cat. No.: D104015 Molecular Weight: 258.35 Beilstein Registry Number: 1790779 EC Number: 203-764-5

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

Decanedioic acid, 1,10-diethyl ester | Tox21_301167 | AKOS015915696 | WLN: 2OV8VO2 | Diethyl sebacate, 98% | S0024 | STL280489 | Decanedioic acid, diethyl ester | Ethyl sebacate | I41B9FJK6V | DTXCID201915 | 1,10-diethyl decanedioate | Diethyl sebecate |

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

Decanedioic acid, 1, 10-diethyl ester | Tox21_301167 | AKOS015915696 | WLN: 2OV8VO2 | Diethyl sebacate, 98% | S0024 | STL280489 | Decanedioic acid, diethyl ester | Ethyl sebacate | I41B9FJK6V | DTXCID201915 | 1, 10-diethyl decanedioate | Diethyl sebecate |

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCCCCCCCC(=O)OCC
• IUPAC Name: diethyl decanedioate
• InChIKey: ONKUXPIBXRRIDU-UHFFFAOYSA-N
• INCHI: 1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
• Isomeric SMILES: CCOC(=O)CCCCCCCCC(=O)OCC
• WGK Germany: 2
• RTECS: VS1180000
• Molecular Weight: 258.35
• Beilstein: 1790779
• Reaxy-Rn: 1790779
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1790779&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 esters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - 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 esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, soluble in alcohol, ether, and acetone.
• Refractive Index: 1.4366
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110℃
• Boil Point(°C): 312°C
• Melt Point(°C): 1-2°C
• Molecular Weight: 258.350 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 258.183 Da
• Monoisotopic Mass: 258.183 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 202.000
• 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

References

1. Siyu Pan, Delong Hou, Jinming Chang, Zhou Xu, Songhang Wang, Sunxian Yan, Qi Zeng, Zhonghui Wang, Yi Chen.  (2019)  A potentially general approach to aliphatic ester-derived PVC plasticizers with suppressed migration as sustainable alternatives to DEHP.  GREEN CHEMISTRY,  21  (23): (6430-6440).  [PMID:] [10.1039/C9GC03077H]

2. Hongwei Li, Zhigang Tang, Zhimin He, Jingjie Cui, Dong Guo, Zhijun Zhao, Xian-zhong Mao.  (2017)  Performance evaluation of CO2 capture with diethyl succinate.  APPLIED ENERGY,      [PMID:] [10.1016/j.apenergy.2017.05.036]

3. Haowei Ma, Zhiqin Jiang, Chunbo Yuan, Changhe Cheng, Jian Wu, Yongjian Zhong, Jinxin Tie, Feng Gao, Xiaoli Zhan, Qinghua Zhang.  (2024)  Dynamical Adsorption Behavior Prediction of Dried Tobacco Leaf Heterogeneous Interfaces through Simulation and Image Recognition Techniques.  LANGMUIR,      [PMID:39192631] [10.1021/acs.langmuir.4c02358]