Dimethyl sebacate

• Catalog Number: ACM106796-3
• Product Name: Dimethyl sebacate
• CAS: 106-79-6
• Category: Polymer/Macromolecule
• Description: Dimethyl sebacate (DMS) is a plasticizer that can be synthesized by esterification of sebacic acid.
• Synonyms: Sebacic acid dimethyl ester, NSC 9415, Decanedioic acid 1,10-dimethyl ester, Dimethyl decanedioate
• IUPAC Name: Dimethyl decanedioate
• Molecular Weight: 230.30
• Molecular Formula: CH3OCO(CH2)8COOCH3
• Canonical SMILES: COC(=O)CCCCCCCCC(=O)OC
• InChI: 1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
• InChI Key: ALOUNLDAKADEEB-UHFFFAOYSA-N
• Boiling Point: 158 °C/10 mmHg (lit.)
• Melting Point: 29-31 °C (lit.)
• Flash Point: 293 °F
• Density: 0.988 g/mL at 25 °C (lit.)
• Solubility: 5.21e-04 M
• Application: DMS can be used in the synthesis of decanedihydrazide which can be used as a precursor for isocyanates for the synthesis of thermoplastic polyurethanes. Transesterification of DMS with 2-ethylhexanol can be used to synthesize bis(2-ethylhexyl)sebacate for further use in petroleum based lubricants.
• Alpha Sort: Dimethyl sebacate
• Assay: 99%
• Complexity: 179
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• EC Number: 203-431-4
• Exact Mass: 230.15180918
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• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 16
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• MDL Number: MFCD00008472
• Monoisotopic Mass: 230.15180918
• NSC Number: 9415
• Packaging: Packaging; 500 g in glass bottle
• Physical State: Solid
• PubChem ID: 24853366
• Quality Level: 100
• Rotatable Bond Count: 11
• Topological Polar Surface Area: 52.6 Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• UNII: G87745M355
• Viscosity: 4cs (35°C)
• XLogP3: 3

Custom Q&A

What is the molecular formula of dimethyl sebacate?

The molecular formula of dimethyl sebacate is C12H22O4.

What is the molecular weight of dimethyl sebacate?

The molecular weight of dimethyl sebacate is 230.30 g/mol.

What is the IUPAC name of dimethyl sebacate?

The IUPAC name of dimethyl sebacate is dimethyl decanedioate.

What is the InChI of dimethyl sebacate?

The InChI of dimethyl sebacate is InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3.

What is the InChIKey of dimethyl sebacate?

The InChIKey of dimethyl sebacate is ALOUNLDAKADEEB-UHFFFAOYSA-N.

What is the canonical SMILES of dimethyl sebacate?

The canonical SMILES of dimethyl sebacate is COC(=O)CCCCCCCCC(=O)OC.

What is the CAS number of dimethyl sebacate?

The CAS number of dimethyl sebacate is 106-79-6.

What is the EC number of dimethyl sebacate?

The EC number of dimethyl sebacate is 203-431-4.

What is the UNII of dimethyl sebacate?

The UNII of dimethyl sebacate is G87745M355.

What is the ChEMBL ID of dimethyl sebacate?

The ChEMBL ID of dimethyl sebacate is CHEMBL3186083.