Methyl O-Acetylricinoleate - ≥80%(GC) , CAS No.140-03-4

CAS: 140-03-4 Cat. No.: M158397 Molecular Weight: 354.53 EC Number: 205-392-9

GRADE & PURITY ≥80%(GC)

Synonyms

9-Octadecenoic acid, 12-(acetyloxy)-, methyl ester, (R-(Z))- | RICSIZER C 101 | SCHEMBL449967 | 5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine | EINECS 205-392-9 | TIARAMIDE [WHO-DD] | 1GNA03S90I | CMOYPQWMTBSLJK-ACQXMXPUSA-N | 9-Octadecenoi

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

9-Octadecenoic acid, 12-(acetyloxy)-, methyl ester, (R-(Z))- | RICSIZER C 101 | SCHEMBL449967 | 5-[(2-chlorophenyl)methyl]-4H, 5H, 6H, 7H-thieno[3, 2-c]pyridine | EINECS 205-392-9 | TIARAMIDE [WHO-DD] | 1GNA03S90I | CMOYPQWMTBSLJK-ACQXMXPUSA-N | 9-Octadecenoi

Specifications & Purity

≥80%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥80%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCC(CC=CCCCCCCCC(=O)OC)OC(=O)C
• IUPAC Name: methyl (Z,12R)-12-acetyloxyoctadec-9-enoate
• InChIKey: CMOYPQWMTBSLJK-ACQXMXPUSA-N
• INCHI: 1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1
• Isomeric SMILES: CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)OC(=O)C
• RTECS: VJ3410000
• Molecular Weight: 354.53
• Reaxy-Rn: 1729462
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1729462&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol ester - Fatty acid methyl ester - Fatty acid 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 alcohol esters. These are ester derivatives of a fatty alcohol.
• 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: Air Sensitive
• Refractive Index: 1.46
• Flash Point(°F): 198°C(lit.)
• Flash Point(°C): 198°C(lit.)
• Boil Point(°C): 260°C/13mmHg(lit.)
• Molecular Weight: 354.500 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• Exact Mass: 354.277 Da
• Monoisotopic Mass: 354.277 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 363.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Qiaozhi Zhang, Shiyu Fan, Hujun Xie, Yan Zhang, Linglin Fu.  (2023)  Polyphenols from pigmented quinoa as potential modulators of maize starch digestion: Role of the starch-polyphenol inclusion and non-inclusion complexes.  FOOD HYDROCOLLOIDS,      [PMID:] [10.1016/j.foodhyd.2023.108975]