(S)-(−)-Pulegone - ≥98% , CAS No.3391-90-0

CAS: 3391-90-0 Cat. No.: S472409 Fórmula: C₁₀H₁₆O Peso molecular: 152.23 Número EC: 625-219-4 PubChem CID: 638012

GRADE & PURITY ≥98%

Synonyms

CHEBI:81226 | (s)-pulegone | L-PULEGONE | (S)-5-Methyl-2-(propan-2-ylidene)cyclohexanone | HL7Z89M60H | NZGWDASTMWDZIW-QMMMGPOBSA-N | FS-7316 | Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (S)- | (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one | (-)-

Storage

Room temperature

Specifications

Sinónimos

CHEBI:81226 | (s)-pulegone | L-PULEGONE | (S)-5-Methyl-2-(propan-2-ylidene)cyclohexanone | HL7Z89M60H | NZGWDASTMWDZIW-QMMMGPOBSA-N | FS-7316 | Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (S)- | (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one | (-)-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1CCC(=C(C)C)C(=O)C1
• IUPAC Name: (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
• InChIKey: NZGWDASTMWDZIW-QMMMGPOBSA-N
• INCHI: 1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1
• Isómeros SMILES: C[C@H]1CCC(=C(C)C)C(=O)C1
• WGK Alemania: 3
• PubChem CID: 638012
• Peso molecular: 152.23

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: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
• External Descriptors: Menthane monoterpenoids - Cyclic monoterpenes

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

• Punto de inflamación (°F): 185 °F
• Punto de inflamación (°C): 85 °C
• Peso molecular: 152.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 152.12 Da
• Monoisotopic Mass: 152.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 197.000
• 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. Huimin Liao, Jinghong Wang, Feiran Chen, Le Ya, Ningke Fan, Yinghua Shu, Zhenggao Xiao, Zhenyu Wang.  (2024)  Salicylic acid functionalized chitosan nanocomposite increases bioactive components and insect resistance of Agastache rugosa.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:39477584] [10.1016/j.pestbp.2024.106131]

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3391-90-0, the molecular formula is C10H16O, and the molecular weight is 152.23 g/mol. InChIKey NZGWDASTMWDZIW-QMMMGPOBSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.