(S)-(−)-Citronellal - ≥96% , CAS No.5949-05-3

CAS: 5949-05-3 Cat. No.: S468432 Peso molecular: 154.25 Beilstein Registry Number: 1(4)3515 Número EC: 227-707-9

GRADE & PURITY ≥96%

Synonyms

(S)-3,7-Dimethyloct-6-enal | 6-Octenal, 3,7-dimethyl-, (S)- | (S)-3,7-Dimethyl-6-octenal | (S)-(-)-Citronellal, 96% | (-) citronellal | (3S)-3,7-dimethyloct-6-enal | HY-111664A | NCGC00357204-01 | SR-01000597418-1 | (S)-(-)-itronellal | (3S)-3,7-dimethyl-

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Descripción general

(S)-(-)-Citronellal is a monoterpenoid compound mainly found inCorymbia citriodoraandCymbopogon nardusessential oils.(S)-(-)-Citronellal may be used in the synthesis of bioactive compounds like (+)-hexahydrocannabinol, (S)-isopulegol, machaeriols A and B.

Specifications

Sinónimos

(S)-3, 7-Dimethyloct-6-enal | 6-Octenal, 3, 7-dimethyl-, (S)- | (S)-3, 7-Dimethyl-6-octenal | (S)-(-)-Citronellal, 96% | (-) citronellal | (3S)-3, 7-dimethyloct-6-enal | HY-111664A | NCGC00357204-01 | SR-01000597418-1 | (S)-(-)-itronellal | (3S)-3, 7-dimethyl-

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged, Desiccated, Cool

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488189803
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189803
• Sonrisas canónicas: CC(CCC=C(C)C)CC=O
• IUPAC Name: (3S)-3,7-dimethyloct-6-enal
• InChIKey: NEHNMFOYXAPHSD-JTQLQIEISA-N
• INCHI: 1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
• Isómeros SMILES: C[C@@H](CCC=C(C)C)CC=O
• Peso molecular: 154.25
• Beilstein: 1(4)3515
• Reaxy-Rn: 1720789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720789&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic monoterpenoids
• Alternative Parents: Medium-chain aldehydes Alpha-hydrogen aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Medium-chain aldehyde - Alpha-hydrogen 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
• External Descriptors: Acyclic monoterpenoids

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

Objetivos asociados (no humanos)

Mycobacterium tuberculosis (203094 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Índice de refracción: 1.45
• Rotación específica [α]: -15.5° (neat)
• Punto de inflamación (°F): 167.0 °F
• Punto de inflamación (°C): 75°C(lit.)
• Peso molecular: 154.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 154.136 Da
• Monoisotopic Mass: 154.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• 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

Referencias

1. Wu S. J., Chen F., Ma X. J., Sun S. Y., Yan H. D., Li T. T., Qiu L. Q..  (2025)  Asymmetric Reduction of (E/Z)-citral to (R)-Citronellal by a Cyanobacterial-Derived Old Yellow Enzyme, CtOYE.  APPLIED BIOCHEMISTRY AND MICROBIOLOGY,      [PMID:] [10.1134/S0003683823602597]