Hedione (24851-98-7)

Molecule structure of Hedione (CAS NO.24851-98-7):

IUPAC Name: Methyl 2-(3-oxo-2-pentylcyclopentyl)acetate 
Molecular Weight: 226.31198 g/mol
Molecular Formula: C₁₃H₂₂O₃ 
Density: 0.984 g/cm³ 
Boiling Point: 307.8 °C at 760 mmHg 
Flash Point: 130.8 °C
Index of Refraction: 1.453
Molar Refractivity: 62.14 cm³
Molar Volume: 229.8 cm³ 
Surface Tension: 32.2 dyne/cm 
Enthalpy of Vaporization: 54.84 kJ/mol
Vapour Pressure: 0.00071 mmHg at 25 °C 
Water solubility: insoluble
XLogP3-AA: 2.7
H-Bond Acceptor: 3
Rotatable Bond Count: 7
Tautomer Count: 3
Exact Mass: 226.156895
MonoIsotopic Mass: 226.156895
Topological Polar Surface Area: 43.4
Heavy Atom Count: 16
Canonical SMILES: CCCCCC1C(CCC1=O)CC(=O)OC
InChI: 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
InChIKey: KVWWIYGFBYDJQC-UHFFFAOYSA-N
EINECS: 246-495-9
Product Categories: Alphabetical Listings;Flavors and Fragrances;M-N

 Hedione is commonly used as synthesis spice, and it is commonly used in the preparation of jasmine, lily of the valley, and  east type essence. It can be both applicated in cosmetics and food.

Reported in EPA TSCA Inventory.

Safety Statements: 23-24/25 
S23:Do not breathe vapour. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: GY2453800
Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.

 Hedione (CAS NO.24851-98-7) is also named as Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester ; FEMA No. 3408 ; Kharismal ; Methyl (2-pentyl-3-oxocyclopentyl)acetate ; Methyl (3-oxo-2-pentylcyclopentyl)acetate ; Methyl 3-oxo-2-pentyl-cyclopentaneacetate ; Methyl 3-oxo-2-pentylcyclopentaneacetate ; Methyl dihydrojasmonate . Hedione (CAS NO.24851-98-7) is pale straw yellow to yellow transparent oily liquid. It is an ester and a diffusive aroma compound, with the smell vaguely similar to jasmine.