neo-decanoic acid - Reagent grade , CAS No.26896-20-8

CAS: 26896-20-8 Cat. No.: N483713 Molecular Weight: 172.27 EC Number: 248-093-9

GRADE & PURITY Reagent Grade

Synonyms

AS-17386 | A818664 | H10667 | New decanoate | DECANOIC ACID, TERT- | 2,2-DIMETHYLCAPRYLIC ACID | 3HN3T2UTE6 | SY066765 | 7,7-Dimethyloctanoicacid | 7,7-dimethyloctanoic acid | SCHEMBL23925 | neo-Decanoic acid, prime grade | NEO-DECANOICACID | AKOS00634551

Storage

Room temperature

Specifications

Synonyms

AS-17386 | A818664 | H10667 | New decanoate | DECANOIC ACID, TERT- | 2, 2-DIMETHYLCAPRYLIC ACID | 3HN3T2UTE6 | SY066765 | 7, 7-Dimethyloctanoicacid | 7, 7-dimethyloctanoic acid | SCHEMBL23925 | neo-Decanoic acid, prime grade | NEO-DECANOICACID | AKOS00634551

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: CC(C)(C)CCCCCC(=O)O
• IUPAC Name: 7,7-dimethyloctanoic acid
• InChIKey: YPIFGDQKSSMYHQ-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)
• Isomeric SMILES: CC(C)(C)CCCCCC(=O)O
• Alternate CAS: 26896-20-8
• Molecular Weight: 172.27
• Reaxy-Rn: 1753260
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753260&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: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Branched 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 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

• Molecular Weight: 172.260 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 133.000
• 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. Xintong Li, Xiaoya Li, Xin Ma, Zhanfang Cao, Hong Zhong, Shuai Wang.  (2025)  Machine learning-driven QSAR study on efficient extractants for Mn2+-Mg2+ separation: Impact of steric hindrance and electronic characteristics on extraction performance.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.133550]