4-Ethyloctanoic acid - ≥98% , CAS No.16493-80-4

CAS: 16493-80-4 Cat. No.: E102646 Formula: C₁₀H₂₀O₂ Peso molecolare: 172.26 Numero EC: 240-560-5

GRADE & PURITY ≥98%

Synonyms

4-Ethylcaprylic acid | s6039 | A810607 | FEMA 3800 | 4-Ethyloctanoic acid | PD124098 | LMFA01030983 | FEMA NO. 3800 | Octanoic acid, 4-ethyl- | AS-15968 | SCHEMBL180777 | SY060410 | AKOS009157817 | PWKJMPFEQOHBAC-UHFFFAOYSA-N | CHEBI:179551 | 4-ETHYLOCTAN

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

4-Ethylcaprylic acid | s6039 | A810607 | FEMA 3800 | 4-Ethyloctanoic acid | PD124098 | LMFA01030983 | FEMA NO. 3800 | Octanoic acid, 4-ethyl- | AS-15968 | SCHEMBL180777 | SY060410 | AKOS009157817 | PWKJMPFEQOHBAC-UHFFFAOYSA-N | CHEBI:179551 | 4-ETHYLOCTAN

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488183534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183534
• Sorrisi canonici: CCCCC(CC)CCC(=O)O
• IUPAC Name: 4-ethyloctanoic acid
• InChIKey: PWKJMPFEQOHBAC-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
• Isomeri SMILES: CCCCC(CC)CCC(=O)O
• WGK Germania: 3
• Peso molecolare: 172.26
• Reaxy-Rn: 1757963
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1757963&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Slightly soluble in water(0.13 mg/mL). Soluble in hexane
• Indice di rifrazione: 1.439
• Punto di ebollizione (°C): 163°C
• Peso molecolare: 172.260 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• 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: 121.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Riferimenti

1. Yuqi Ke, Wenbin Jin, Qiwei Yang, Xian Suo, Yiwen Yang, Qilong Ren, Huabin Xing.  (2018)  Nanostructured Branched-Chain Carboxylate Ionic Liquids: Synthesis, Characterization, and Extraordinary Solubility for Bioactive Molecules.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.8b01353]

2. Zhichao Zhang, Xiaoqi Wang, Li Wang, Renan Wu, Yan Jin, Ziyuan Duan.  (2025)  Identification and comparison of mutton flavor related branched-chain fatty acids among 4 Chinese indigenous sheep.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.107918]

3. Jinqiu Xu, Peipei Lu, Liangliang Cai, Wenyi Wu, Qing Zhu, Xiaofei Ma.  (2025)  Novel Y-shaped nanomicelles based on γ-cyclodextrin as chiral selector and pseudostationary phase for enantioseparation in capillary electrophoresis.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.116487]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 16493-80-4, the molecular formula is C10H20O2, and the molecular weight is 172.26 g/mol. InChIKey PWKJMPFEQOHBAC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.