cis-3-Hexenyl salicylate - ≥97% , CAS No.65405-77-8

CAS: 65405-77-8 Cat. No.: H117506 Peso molecular: 220.26 Número EC: 265-745-8

GRADE & PURITY ≥97%

Synonyms

8H-Benzo[g]-1,5,4-de]quinolin-8-one | (3Z)-hex-3-en-1-yl 2-hydroxybenzoate | (3Z)-Hexenyl salicylate | AKOS027320532 | Q27160820 | Salicylic acid, 3-hexenyl ester, (Z)- | IEPWIPZLLIOZLU-ARJAWSKDSA- | 3Z-Hexenyl Salicylate | [(E)-hex-3-enyl] 2-hydroxybenzo

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

8H-Benzo[g]-1, 5, 4-de]quinolin-8-one | (3Z)-hex-3-en-1-yl 2-hydroxybenzoate | (3Z)-Hexenyl salicylate | AKOS027320532 | Q27160820 | Salicylic acid, 3-hexenyl ester, (Z)- | IEPWIPZLLIOZLU-ARJAWSKDSA- | 3Z-Hexenyl Salicylate | [(E)-hex-3-enyl] 2-hydroxybenzo

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature, Argon charged

Enviado en

Normal

Nota

Stay away from oxidants

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504763775
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763775
• Sonrisas canónicas: CCC=CCCOC(=O)C1=CC=CC=C1O
• IUPAC Name: [(Z)-hex-3-enyl] 2-hydroxybenzoate
• InChIKey: IEPWIPZLLIOZLU-ARJAWSKDSA-N
• INCHI: 1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-
• Isómeros SMILES: CC/C=C\CCOC(=O)C1=CC=CC=C1O
• WGK Alemania: 2
• RTECS: VO3500000
• Peso molecular: 220.26
• Reaxy-Rn: 14968427
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14968427&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Índice de refracción: 1.521
• Punto de inflamación (°F): 156℃
• Punto de inflamación (°C): 156℃
• Punto de ebullición (°C): 271°C
• Peso molecular: 220.260 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 220.11 Da
• Monoisotopic Mass: 220.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1