Compound: Methyl dihydrojasmonate
SMILES: O=C1C(C(CC(=O)OC)CC1)CCCCC
InChIKey: KVWWIYGFBYDJQC-UHFFFAOYSA-N
Synonyms: Methyl dihydrojasmonate, 24851-98-7, methyl 2-(3-oxo-2-pentylcyclopentyl)acetate, Hedione, Kharismal, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, Methyl (2-pentyl-3-oxocyclopentyl)acetate, Methyl (3-oxo-2-pentylcyclopentyl)acetate, FEMA No. 3408, 3GW44CIE3Y, DTXSID2029325, DTXCID109325, RefChem:817723, 246-495-9, DIHYDROJASMONIC ACID, METHYL ESTER, 128087-96-7, Methyl 3-oxo-2-pentyl-cyclopentaneacetate, CAS-24851-98-7, Methyl dihydrojasmonate, mixture of cis and trans, EINECS 246-495-9, Dihydrojasmonic acid methyl, UNII-3GW44CIE3Y, Jessamona, MFCD00085362, Spectrum_001583, Methyl2-(3-oxo-2-pentylcyclopentyl)acetate, Spectrum2_000558, Spectrum3_001924, Spectrum4_001758, Spectrum5_000616, methyl 2-(3-oxo-2-pentyl-cyclopentyl)acetate, EC 246-495-9, BSPBio_003524, KBioGR_002236, KBioSS_002063, MLS002696002, SCHEMBL113649, SPECTRUM1504910, 2-Amylcyclopentan-1-one-3-acetic Acid Methyl Ester, SPBio_000635, orb1305024, CHEMBL1530328, HY-N7084R, KBio2_002063, KBio2_004631, KBio2_007199, KBio3_002748, CHEBI:195265, HMS1617K17, Methyl dihydrojasmonate (Standard), HY-N7084, METHYL DIHYDROJASMONATE [MI], Tox21_202172, Tox21_303588, BBL009815, CCG-38726, FD7202, MSK001462, s5139, STK072613, METHYL DIHYDROJASMONATE [FHFI], AKOS001683947, CS-W014206, DS-6422, EBC-617233, FH44413, SDCCGMLS-0066789.P001, methyl 3-oxo-2-pentylcyclopentylacetate, methyl 2-pentyl-3-oxo-cyclopentylacetate, NCGC00095846-01, NCGC00095846-02, NCGC00095846-03, NCGC00257324-01, NCGC00259721-01, SMR000387079, METHYL DIHYDROJASMONATE (SYNTHETIC), DB-049906, D1431, EU-0083698, Methyl 3-Oxo-2-pentyl-1-cyclopentaneacetate, NS00004102, UNM000000712401, F240917, Methyl Dihydrojasmonate (cis- and trans- mixture), Methyl Dihydrojasmonate(mixture of cis and trans), SR-05000002474, SR-05000002474-1, 3-oxo-2-pentyl-cyclopentane-acetic acid methyl ester, Dihydrojasmonic acid methyl ester (cis- and trans- mixture), Methyl (3-Oxo-2-pentylcyclopentyl)acetate (cis- and trans- mixture), 2-(3-OXO-2-(PENTAN-1-YL)CYCLOPENTYL)ACETIC ACID METHYL ESTER, MDJ
Theoretical properties:
molecular_formula: C13H22O3
molecular_weight: 226.31 g/mol
exact_mass: 226.15689456 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 16
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.997-1.008 (20Â°)
solubility: Soluble in oils; very slightly soluble in water
Descriptions:
pubchem: Methyl 2-(3-oxo-2-pentylcyclopentyl)acetate is a lipid. It is functionally related to a jasmonic acid.
chembl: DIHYDROJASMONIC ACID, METHYL ESTER is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl dihydrojasmonate (often referred to by its trade names of hedione or kharismal) is an aroma compound with an odor similar to that of jasmine. It is a synthetic relative of methyl jasmonate, a naturally occurring compound in floral scents such as jasmine, tuberose and magnolia. In racemic mixtures the odor is floral and citrus, while epimerized mixtures exhibit a dense buttery-floral odor with odor recognition thresholds of 15 parts per billion. Considered one of the compounds responsible for the projection of the scent in living flowers, it was first fully characterised and synthesized between 1957 and 1962 in jasmine absolute (0.8%) by the fragrance chemist Edouard Demole, who was working at Firmenich. and is used in fine fragrances as well as cosmetics, toiletries, and detergents.