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

CAS: 3391-90-0 Cat. No.: S472409 分子式: C₁₀H₁₆O 分子量: 152.23 EC番号: 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

同義語

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 | (-)-

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: C[C@H]1CCC(=C(C)C)C(=O)C1
• WGKドイツ: 3
• PubChem CID: 638012
• 分子量: 152.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 引火点（°F）: 185 °F
• 引火点（°C）: 85 °C
• 分子量: 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

参考文献

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]

よくある質問

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.