Methyl Dihydrojasmonate(mixture of cis and trans) - ≥96% , CAS No.24851-98-7

CAS: 24851-98-7 Cat. No.: M107529 Molecular Weight: 226.31 EC Number: 246-495-9

GRADE & PURITY ≥96%

Synonyms

CAS-24851-98-7 | METHYL DIHYDROJASMONATE [MI] | methyl 2-pentyl-3-oxo-cyclopentylacetate | Spectrum2_000558 | MLS002696002 | Tox21_202172 | PROPOFOL IMPURITY C [EP IMPURITY] | D1431 | methyl 3-oxo-2-pentylcyclopentylacetate | NCGC00090723-03 | CCG-38726 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

product description：

Methyl dihydrojasmonate is a fragrance ingredient mainly used in the perfumes, fragrance formulations, personal care and cosmetic products. It occurs naturally in pine honey and rhododendron honey.

Specifications

Synonyms

CAS-24851-98-7 | METHYL DIHYDROJASMONATE [MI] | methyl 2-pentyl-3-oxo-cyclopentylacetate | Spectrum2_000558 | MLS002696002 | Tox21_202172 | PROPOFOL IMPURITY C [EP IMPURITY] | D1431 | methyl 3-oxo-2-pentylcyclopentylacetate | NCGC00090723-03 | CCG-38726 |

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488187317
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187317
• Canonical Smiles: CCCCCC1C(CCC1=O)CC(=O)OC
• IUPAC Name: methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
• InChIKey: KVWWIYGFBYDJQC-UHFFFAOYSA-N
• INCHI: 1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
• Isomeric SMILES: CCCCCC1C(CCC1=O)CC(=O)OC
• WGK Germany: 2
• RTECS: GY2453800
• Molecular Weight: 226.31
• Reaxy-Rn: 2213959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Lineolic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Lineolic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Jasmonic acids
• Alternative Parents: Methyl esters Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Jasmonic acid - Methyl ester - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.
• External Descriptors: Not available

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

Associated Targets(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, paraffin, and propylene glycol. Insoluble in water.
• Sensitivity: Light sensitive.
• Refractive Index: 1.459
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113°C
• Boil Point(°C): 110°C
• Molecular Weight: 226.310 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 226.157 Da
• Monoisotopic Mass: 226.157 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 248.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1