Dill ether
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Dill ether |
| IUPAC name: | 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
| SMILES: | CC1COC2C1CCC(=C2)C |
| CAS: | 70786-44-6 |
| Flavor Profile: | dill |
| FEMA Flavor Profile: | Dill , Floral |
| FEMA Number: | 4315 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | ether, dialkyl ether, alkene, heterocyclic compound |
Physicochemical Properties
- Molecular weight: 152.237 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 0
- Complexity: 183.0
- Topological Polor Surface Area: 9.2 A^2
- Monoisotopic Mass: 152.12 g/mol
- Exact Mass: 152.12 g/mol
- XlogP: 1.9
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 3
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3
- Volume 3D: 128.4
Nomenclature
- Common name: Dill ether
- IUPAC name: 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
- CAS numbers: 70786-44-6
- SMILES: CC1COC2C1CCC(=C2)C
- InChI: InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3
- FlavorDB/FEMA name: 3,6-DIMETHYL-2,3,3a,4,5,7a-HEXAHYDROBENZOFURAN
- Synonyms: Dill ether; Anethofuran; Benzofuran, 2,3,3a,4,5,7a-hexahydro-3,6-dimethyl-, (3S-(3alpha,3aalpha,7aalpha))-
Description
- Flavor profile: dill
- FooDB flavor profile: dill
- FEMA flavor profile: Dill, Floral
- Functional groups: ether, dialkyl ether, alkene, heterocyclic compound
- Bitter compound: No
- Source description: Dill aroma
Aroma/Taste Threshold Values
- Aroma threshold values: Herbal type medium strength odor, recommend smelling in a 10.00% solution or less
Natural Occurence
- Occurrence summary: Naturally occurring; Reported in 1 FlavorDB source entity
- Source entity count: 1
- Representative sources: Dill
- Documented natural occurrence: Reported found in dill weed oil Cuba (14.85%) and dill weed oil réunion (20.80%)
Composition
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -3.125
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.40700000000000003
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -6.606039999999999
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 11.4835
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.00119113
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -1.11239
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 11.2228
- ADMET EXT PPB applicability mdpvalue: 0.373225
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.272
- ADMET PSA 2D: 8.93
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Molecular mass: 152.12 g/mol
- Energy: 18.3 Kcal/M
- AlogP: 2.272
- LogD: 2.272
- Molecular Solubilty: -1.827
- 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: 2
- Surface area(SA): 168.62 A^2
- Molecular SASA(Solvent accessible SA): 331.664 A^2
- Radius of gyration: 1.5299399999999999 A
- Molecular 3D SASA: 310.716 A^2
Consumption
- Consumption: Odor and/or flavor used in dill, herbal and spicy.
- Trade association guidelines: 20.785 mg
Specifications
- Specifications: (The Good Scents Co , 2009); Boiling point; 207–208°C (760.00 mmHg); Solubility; Insoluble in water; soluble in ethanol
Reported Uses
- Reported uses (ppm): (FEMA, 2007)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Baked goods 100.00 500.00 Poultry 25.00 125.00 Cheese 25.00 125.00 Processed vegetables 25.00 125.00 Condiments, relishes 25.00 125.00 Reconstituted vegetables 25.00 125.00 Fats, oils 50.00 250.00 Seasonings/flavors 500.00 5000.00 Gravies 50.00 250.00 Snack foods 50.00 250.00 Imitation dairy 50.00 250.00 Soups 25.00 125.00 Meat products 25.00 125.00
Physical-Chemical Characteristics
- Empirical formula / MW: C10H16O/152.24CH3HOHHCH3
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.