Octacosanoic acid - analytical standard , CAS No.506-48-9

CAS: 506-48-9 Cat. No.: O114412 Molecular Weight: 424.74 EC Number: 208-041-8

GRADE & PURITY Analytical standard

Synonyms

M1342 | n-octaeicosanoic acid | Octacosansaeure | Octacosanoic acid, synthetic, >=98% | C21933 | UNII-4BKL1A0KJY | 1-octacosanoic acid | 4BKL1A0KJY | NSC407311 | NSC-407311 | OCTACOSANOIC ACID | octacosoic acid | CH3-[CH2]26-COOH | MONTAN ACID ESTER | Oct

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

M1342 | n-octaeicosanoic acid | Octacosansaeure | Octacosanoic acid, synthetic, >=98% | C21933 | UNII-4BKL1A0KJY | 1-octacosanoic acid | 4BKL1A0KJY | NSC407311 | NSC-407311 | OCTACOSANOIC ACID | octacosoic acid | CH3-[CH2]26-COOH | MONTAN ACID ESTER | Oct

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• IUPAC Name: octacosanoic acid
• InChIKey: UTOPWMOLSKOLTQ-UHFFFAOYSA-N
• INCHI: 1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• Molecular Weight: 424.74
• Reaxy-Rn: 1801616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1801616&ln=

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: Very long-chain fatty acids
• Alternative Parents: Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Very long-chain fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - 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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
• External Descriptors: Straight chain fatty acids

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(non-human)

Streptococcus mutans (2687 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 91-93℃
• Molecular Weight: 424.700 g/mol
• XLogP3: 12.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 26
• Exact Mass: 424.428 Da
• Monoisotopic Mass: 424.428 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 327.000
• 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. He Jinhua, Wang Chenhui, Liu Mingrui, Ramzan Muhammad, Long Zhiwei, Wu Xian-gang, Chen Yu, Zhong Haizheng.  (2024)  Overcoming side reaction effects in the colloidal synthesis of ZnSe/ZnS core/shell quantum dots with an etching strategy.  Nano Research,      [PMID:] [10.1007/s12274-024-6732-0]