3-Decen-2-one
| Molecular & Flavor Profile | |
|---|---|
| Common name: | 3-Decen-2-one |
| IUPAC name: | (E)-dec-3-en-2-one |
| SMILES: | CCCCCCC=CC(=O)C |
| CAS: | 18402-84-1, 10519-33-2 |
| Flavor Profile: | citrus, apple, jasmine, wine_like, jasmin, vegetable, fatty, floral, earthy, woody, fruity, nutty, herbaceous, pear, meaty, spicy, green |
| FEMA Flavor Profile: | Savory |
| FEMA Number: | 3532 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carbonyl compound, ketone, alkene |
Entities that contain 3-Decen-2-one
- This compound is Naturally occurring but the source is not available
Physicochemical Properties
- Molecular weight: 154.253 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 6
- Complexity: 125.0
- Topological Polor Surface Area: 17.1 A^2
- Monoisotopic Mass: 154.136 g/mol
- Exact Mass: 154.136 g/mol
- XlogP: 3.4
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 0
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Bond Stereocenter Count: 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+
- Volume 3D: 141.2
Nomenclature
- Common name: 3-Decen-2-one
- IUPAC name: (E)-dec-3-en-2-one
- CAS numbers: 18402-84-1, 10519-33-2
- SMILES: CCCCCCC=CC(=O)C
- InChI: InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+
- FlavorDB/FEMA name: 3-DECEN-2-ONE
- Synonyms: Heptylidene acetone; Oenanthylidene acetone
- FL number: 7.121
- NAS number: 3532
- CoE number: 11751
- EINECS number: 234-059-0
- JECFA number: 1130
Description
- Flavor profile: citrus, apple, jasmine, wine_like, jasmin, vegetable, fatty, floral, earthy, woody, fruity, nutty, herbaceous, pear, meaty, spicy, green
- FooDB flavor profile: citrus, apple, jasmine, wine_like, jasmin, vegetable, fatty, floral, earthy, woody, fruity, nutty, herbaceous, pear, meaty, spicy, green
- FEMA flavor profile: Savory
- Functional groups: carbonyl compound, ketone, alkene
- Bitter compound: No
- Source description: 2-Decen-2-one has a fruity-floral, jasmine-like aroma
Regulatory Status
- FDA status: 21 CFR 172.515
- JECFA status: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (2002)
Aroma/Taste Threshold Values
- Taste threshold values: Taste characteristics at 15 ppm; waxy, green, creamy with a buttery, lactonic note
Natural Occurence
- Occurrence summary: Naturally occurring; Natural occurrence unresolved
- Source entity count: 0
- Documented natural occurrence: Reported found in Boletus edulis mushrooms
Composition
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -2.992
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.585
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -9.67334
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 10.7599
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.012928100000000001
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -0.42787299999999995
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 10.1301
- ADMET EXT PPB applicability mdpvalue: 0.870776
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 3.2760000000000002
- ADMET PSA 2D: 17.3
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Molecular mass: 154.136 g/mol
- Energy: 4.02 Kcal/M
- AlogP: 3.2760000000000002
- LogD: 3.2760000000000002
- Molecular Solubilty: -3.5239999999999996
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 1
- Number of H acceptor lipinski: 1
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 0
- Surface area(SA): 203.74 A^2
- Molecular SASA(Solvent accessible SA): 380.39599999999996 A^2
- Radius of gyration: 1.8043 A
- Molecular 3D SASA: 347.89599999999996 A^2
Consumption
- Consumption: <1.00 lb
- Individual intake: 0.00001754 mg/kg/day
- Trade association guidelines: 1.722 mg
- IOFI: Nature Identical
Specifications
- Specifications: JECFA, 2008); Appearance; Colorless liquid; Refractive index; 1.446–1.452 (20°C); Assay (min); 95%; Solubility; Almost insoluble in water; soluble in ; perfume oils; miscible in ethanol at ; room temperature; Boiling point; 125–126°C; Specific gravity; 0.809–0.813 (25°C)
Reported Uses
- Reported uses (ppm): (FEMA, 1994)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Alcoholic beverages 2.00 4.00 Gelatins, puddings 2.00 4.75 Baked goods 9.50 19.00 Nonalcoholic beverages 2.20 4.25 Frozen dairy 2.50 5.75 Soft candy 3.50 7.75
Synthesis
- Synthesis: From acetone and heptyl alcohol in 1% sodium hydroxide solution; by dehydration upon heating of 4-decanol-2-one over pumice or clay; also by condensation of heptaldehyde and acetone
Physical-Chemical Characteristics
- Empirical formula / MW: C10H18O/154.25
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.