alpha-Sinensal - ≥95% , CAS No.17909-77-2

CAS: 17909-77-2 Cat. No.: A1346109 Número EC: 241-854-6 PubChem CID: 5281534

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=CCC=C(C)C=C)CCC=C(C)C=O
• IUPAC Name: (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
• InChIKey: PFSTYGCNVAVZBK-JQGMZEBDSA-N
• INCHI: 1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+
• Isómeros SMILES: C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O
• CAS alternativo: 4955-32-2,17909-77-2
• PubChem CID: 5281534

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Medium-chain aldehydes Enals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Farsesane sesquiterpenoid - Sesquiterpenoid - Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• External Descriptors: Sesquiterpenoids (C15)

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

• Peso molecular: 218.330 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 218.167 Da
• Monoisotopic Mass: 218.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1

Referencias

1. Changyue Deng, Tao Sheng, Hui Zhu, Yujie Wu, Sanxu Shi, Yibin Zhou.  (2025)  Large-ring cyclodextrins for efficient encapsulation of diverse aroma molecules: Exploring mechanism of inclusion complex formation and stabilization.  FOOD CHEMISTRY,      [PMID:40974646] [10.1016/j.foodchem.2025.146441]