(2S)-Octyl-alpha-hydroxyglutarate - ≥98% , CAS No.1391194-64-1

CAS: 1391194-64-1 Cat. No.: S1025321 분자식: C₁₃H₂₄O₅ 분자량: 260.33 PubChem CID: 71749056

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥98%

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• 정식 스마일: CCCCCCCCOC(=O)C(CCC(=O)O)O
• IUPAC Name: (4S)-4-hydroxy-5-octoxy-5-oxopentanoic acid
• InChIKey: UJZOKTKSGUOCCM-NSHDSACASA-N
• INCHI: 1S/C13H24O5/c1-2-3-4-5-6-7-10-18-13(17)11(14)8-9-12(15)16/h11,14H,2-10H2,1H3,(H,15,16)/t11-/m0/s1
• 이성체 SMILES: CCCCCCCCOC(=O)[C@H](CCC(=O)O)O
• PubChem CID: 71749056
• 분자량: 260.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Short-chain hydroxy acids and derivatives Monosaccharides Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Short-chain hydroxy acid - Fatty acid ester - Monosaccharide - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

• 분자량: 260.329 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 260.162 Da
• Monoisotopic Mass: 260.162 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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