(S)-4-Benzyloxy-1,2-butanediol - ≥95%(GC) , CAS No.69985-32-6

CAS: 69985-32-6 Cat. No.: S160994 Peso molecular: 196.25 PubChem CID: 9794180

GRADE & PURITY ≥95%(GC)

Synonyms

MFCD10000950 | B2900 | AKOS015839470 | DTXSID30430770 | T71246 | (S)-4-O-Benzyl-1,2,4-butanetriol | (S)-4-(Benzyloxy)butane-1,2-diol | SCHEMBL4185933 | TVRPDIKPMQUOSL-NSHDSACASA-N | (S)-4-Benzyloxy-1,2-butanediol | (2S)-4-phenylmethoxybutane-1,2-diol

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD10000950 | B2900 | AKOS015839470 | DTXSID30430770 | T71246 | (S)-4-O-Benzyl-1, 2, 4-butanetriol | (S)-4-(Benzyloxy)butane-1, 2-diol | SCHEMBL4185933 | TVRPDIKPMQUOSL-NSHDSACASA-N | (S)-4-Benzyloxy-1, 2-butanediol | (2S)-4-phenylmethoxybutane-1, 2-diol

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)COCCC(CO)O
• IUPAC Name: (2S)-4-phenylmethoxybutane-1,2-diol
• InChIKey: TVRPDIKPMQUOSL-NSHDSACASA-N
• INCHI: 1S/C11H16O3/c12-8-11(13)6-7-14-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-/m0/s1
• Isómeros SMILES: C1=CC=C(C=C1)COCC[C@@H](CO)O
• PubChem CID: 9794180
• Peso molecular: 196.25
• Reaxy-Rn: 3542812

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Secondary alcohols 1,2-diols Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

• Sensibilidad: Hygroscopic
• Índice de refracción: 1.53
• Rotación específica [α]: -23° (C=5,EtOH)
• Punto de ebullición (°C): 170°C/3mmHg
• Peso molecular: 196.240 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 196.11 Da
• Monoisotopic Mass: 196.11 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 132.000
• 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