4-Ethyloctanoic acid - 10mM in DMSO , CAS No.16493-80-4

CAS: 16493-80-4 Cat. No.: E422046 분자식: C₁₀H₂₀O₂ 분자량: 172.26 EC 번호: 240-560-5

GRADE & PURITY 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

동의어

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

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

• Pubchem Sid: 528759956
• 정식 스마일: 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)
• 이성체 SMILES: CCCCC(CC)CCC(=O)O
• WGK 독일: 3
• 분자량: 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
    • 분류 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.439
• 끓는점(°C): 163°C
• 분자량: 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

참고 문헌

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]