5,6-Isopropylidene-L-ascorbic acid - ≥97% , CAS No.15042-01-0

CAS: 15042-01-0 Cat. No.: I107892 Fórmula: C₉H₁₂O₆ Peso molecular: 216.19 Beilstein Registry Number: 86893

GRADE & PURITY ≥97%

Synonyms

(+)-5,6-O-Isopropylidene-L-ascorbic acid

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

(+)-5,6-O-Isopropylidene-L-ascorbic acid

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

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Pureza

≥97%

Nombres e identificadores

Pubchem Sid

508809790

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809790

Sonrisas canónicas

CC1(OCC(O1)C2C(=C(C(=O)O2)O)O)C

IUPAC Name

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one

InChIKey

POXUQBFHDHCZAD-MHTLYPKNSA-N

INCHI

1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4,7,10-11H,3H2,1-2H3/t4-,7+/m0/s1

Isómeros SMILES

CC1(OC[C@H](O1)[C@@H]2C(=C(C(=O)O2)O)O)C

WGK Alemania

3

Peso molecular

216.19

Beilstein

86893

Reaxy-Rn

214512

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=214512&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Butenolides Vinylogous acids Enoate esters 1,3-dioxolanes Lactones Enediols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - 2-furanone - Meta-dioxolane - Dihydrofuran - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Enediol - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in acetone, ethanol, methanol, DMSO, and water (reacts).
• Sensibilidad: Moisture sensitive.
• Rotación específica [α]: 10 ° (C=5, MeOH)
• Punto de fusión (°C): 210°C
• Peso molecular: 216.190 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 216.063 Da
• Monoisotopic Mass: 216.063 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 331.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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