Suberic acid monomethyl ester - ≥97% , CAS No.3946-32-5

CAS: 3946-32-5 Cat. No.: S119949 Molecular Weight: 188.22 Beilstein Registry Number: 2(4)2029 EC Number: 609-687-7 PubChem CID: 554191

GRADE & PURITY ≥97%

Synonyms

8-Methoxy-8-oxooctanoic acid | Monomethyl Suberate | Subericacidmonomethylester | 8-Methoxy-8-oxooctanoic acid # | A873652 | S0440 | Octanedioic Acid Monomethyl Ester | DTXSID90339174 | SCHEMBL623551 | Suberic acid MonoMethy ester | MFCD00004427 | Suberic

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

8-Methoxy-8-oxooctanoic acid | Monomethyl Suberate | Subericacidmonomethylester | 8-Methoxy-8-oxooctanoic acid # | A873652 | S0440 | Octanedioic Acid Monomethyl Ester | DTXSID90339174 | SCHEMBL623551 | Suberic acid MonoMethy ester | MFCD00004427 | Suberic

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759236
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759236
• Canonical Smiles: COC(=O)CCCCCCC(=O)O
• IUPAC Name: 8-methoxy-8-oxooctanoic acid
• InChIKey: KOVPXZDUVJGGFU-UHFFFAOYSA-N
• INCHI: 1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
• Isomeric SMILES: COC(=O)CCCCCCC(=O)O
• WGK Germany: 3
• PubChem CID: 554191
• Molecular Weight: 188.22
• Beilstein: 2(4)2029
• Reaxy-Rn: 1774584

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Fatty acid methyl ester - Fatty acid ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.444
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 185-186 °C/18 mmHg
• Melt Point(°C): 17-19°C
• Molecular Weight: 188.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 188.105 Da
• Monoisotopic Mass: 188.105 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 165.000
• 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