1,3-Adamantanediol - ≥99% , CAS No.5001-18-3

CAS: 5001-18-3 Cat. No.: A121783 Fórmula: C₁₀H₁₆O₂ Peso molecular: 168.23 Beilstein Registry Number: 7013501 Número EC: 677-075-7

CALIDAD & PUREZA ≥99%

Synonyms

BBL012286 | 1,3-Adamantanediol | 1,3-adamantane-diol | SR-01000396850 | ?1,3-Adamantanediol | STK803145 | N-Butyl Alcohol,(S) | Z1509059210 | SCHEMBL424418 | 1,3-Dihydroxyadamantane | tricyclo[3.3.1.1~3,7~]decane-1,3-diol | AKOS016034998 | FT-0606540 | MF

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

BBL012286 | 1,3-Adamantanediol | 1,3-adamantane-diol | SR-01000396850 | ?1,3-Adamantanediol | STK803145 | N-Butyl Alcohol,(S) | Z1509059210 | SCHEMBL424418 | 1,3-Dihydroxyadamantane | tricyclo[3.3.1.1~3,7~]decane-1,3-diol | AKOS016034998 | FT-0606540 | MF

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

504759321

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759321

Sonrisas canónicas

C1C2CC3(CC1CC(C2)(C3)O)O

IUPAC Name

adamantane-1,3-diol

InChIKey

MOLCWHCSXCKHAP-UHFFFAOYSA-N

INCHI

1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2

Isómeros SMILES

C1C2CC3(CC1CC(C2)(C3)O)O

WGK Alemania

3

Peso molecular

168.23

Beilstein

7013501

Reaxy-Rn

2039954

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2039954&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Tertiary alcohol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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: Solubility in Methanol very faint turbidity
• Punto de inflamación (°C): 158.5±13.6 °C
• Punto de ebullición (°C): 320.4±10.0 °C
• Punto de fusión (°C): 258°C
• Peso molecular: 168.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.115 Da
• Monoisotopic Mass: 168.115 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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