(+)-trans-Chrysanthemic acid - Moligand™,≥97% , CAS No.4638-92-0

CAS: 4638-92-0 Cat. No.: T464507 Molecular Weight: 168.23 EC Number: 225-067-5 PubChem CID: 16747

GRADE & PURITY Moligand™, ≥97%

Synonyms

UNII-23FP207VLY | (.+/-.)-trans-Chrysanthemumic Acid | LMPR0102060001 | (1R,3R)-trans-2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropane-1-carboxylic acid | trans-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid | (1R,3R) 2,2-dimethyl-3-(2-me

Storage

Room temperature

Overview

(+)-trans-Chrysanthemic acid is a component of pyrethroids that inhibits Orlando strain mosquitoes.

Description

(+)-trans-Chrysanthemic acid is the acidic component of synthetic pyrethroid insecticides. It can be prepared from (+)-Δ3-carene.(+)-trans-Chrysanthemic acid may be used in the preparation of (+)-trans-pyrethric acid, a building block for rethrin II.

Specifications

Synonyms

UNII-23FP207VLY | (.+/-.)-trans-Chrysanthemumic Acid | LMPR0102060001 | (1R, 3R)-trans-2, 2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropane-1-carboxylic acid | trans-2, 2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid | (1R, 3R) 2, 2-dimethyl-3-(2-me

Specifications & Purity

Moligand™, ≥97%

Storage

Room temperature

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=CC1C(C1(C)C)C(=O)O)C
• IUPAC Name: (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
• InChIKey: XLOPRKKSAJMMEW-SFYZADRCSA-N
• INCHI: 1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1
• Isomeric SMILES: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C
• PubChem CID: 16747
• Molecular Weight: 168.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monocyclic monoterpenoids
• Alternative Parents: Cyclopropanecarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Cyclopropanecarboxylic acid or derivatives - Cyclopropanecarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
• External Descriptors: Cyclopropane and cyclobutane 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

Chemical and Physical Properties

• Molecular Weight: 168.230 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 168.115 Da
• Monoisotopic Mass: 168.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 234.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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