Benzaldehyde propylene glycol acetal(mixture of isomers) - ≥98% , CAS No.2568-25-4

CAS: 2568-25-4 Cat. No.: B117532 Peso molecular: 164.2 Número EC: 219-906-4

GRADE & PURITY ≥98%

Synonyms

D70175 | 4-methyl-2-phenyl-[1,3]dioxolane | Benzaldehydepropyleneglycolacetal; 98% | CHEBI:180409 | UNII-ELQ3FTL5B1 | W-107226 | 1,3-Dioxolane, 4-methyl-2-phenyl- | AS-61304 | A817972 | 4-Methyl-2-phenyl-1,3-dioxolane | benzaldehyde 1,2-propanediol | FT-0

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

D70175 | 4-methyl-2-phenyl-[1, 3]dioxolane | Benzaldehydepropyleneglycolacetal; 98% | CHEBI:180409 | UNII-ELQ3FTL5B1 | W-107226 | 1, 3-Dioxolane, 4-methyl-2-phenyl- | AS-61304 | A817972 | 4-Methyl-2-phenyl-1, 3-dioxolane | benzaldehyde 1, 2-propanediol | FT-0

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1COC(O1)C2=CC=CC=C2
• IUPAC Name: 4-methyl-2-phenyl-1,3-dioxolane
• InChIKey: CDIKGISJRLTLRA-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
• Isómeros SMILES: CC1COC(O1)C2=CC=CC=C2
• RTECS: JI3870000
• Peso molecular: 164.2
• Reaxy-Rn: 130996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=130996&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: 1,3-dioxolanes Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of 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

• Índice de refracción: 1.51
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 125°C/24mmHg
• Peso molecular: 164.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Hui Mao, Yang Song, Dongmei Qian, Daliang Liu, Shuyao Wu, Yu Zhang, Yoshio Hisaeda, Xi-Ming Song.  (2015)  One-step preparation of flower-like poly(styrene-co-zwitterionic ionic liquid) microspheres with hierarchical structures for supported acidic heterogeneous catalysts.  RSC Advances,  5  (111): (91654-91664).  [PMID:] [10.1039/C5RA16463J]