UNII-0RY0P8YIKM
| Molecular & Flavor Profile | |
|---|---|
| Common name: | UNII-0RY0P8YIKM |
| IUPAC name: | 4-prop-1-en-2-ylcyclohexane-1-carbaldehyde |
| SMILES: | CC(=C)C1CCC(CC1)C=O |
| CAS: | 137886-38-5, 22451-50-9, 22451-49-6 |
| Flavor Profile: | spicy |
| FEMA Flavor Profile: | Spice |
| FEMA Number: | 4312 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carbonyl compound, aldehyde, alkene |
Entities that contain UNII-0RY0P8YIKM
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 152.237 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 2
- Complexity: 152.0
- Topological Polor Surface Area: 17.1 A^2
- Monoisotopic Mass: 152.12 g/mol
- Exact Mass: 152.12 g/mol
- XlogP: 2.8
- 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: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3
- Volume 3D: 130.3
Nomenclature
- Common name: UNII-0RY0P8YIKM
- IUPAC name: 4-prop-1-en-2-ylcyclohexane-1-carbaldehyde
- CAS numbers: 137886-38-5, 22451-50-9, 22451-49-6
- SMILES: CC(=C)C1CCC(CC1)C=O
- InChI: InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3
- FlavorDB/FEMA name: (+/-)-cis- and trans-1,2-DIHYDROPERILLALDEHYDE
- Synonyms: (+/-)-Z- and E-1,2-Dihydroperillaldehyde; 4-Isopropenylcyclohexane-carboxaldehyde
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
- Documented natural occurrence: Not reported found in nature
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: 0.409
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -6.707339999999999
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 8.49973
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.704952
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -2.73216
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 9.00196
- ADMET EXT PPB applicability mdpvalue: 0.996714
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.707
- ADMET PSA 2D: 17.3
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: 13.76 Kcal/M
- AlogP: 2.707
- LogD: 2.707
- Molecular Solubilty: -2.428
- 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: 1
- Surface area(SA): 180.04 A^2
- Molecular SASA(Solvent accessible SA): 345.936 A^2
- Radius of gyration: 1.69638 A
- Molecular 3D SASA: 317.225 A^2
Consumption
- Trade association guidelines: 0.556 mg
Specifications
- Specifications: (JECFA, 2008); Assay (min); 92%; Solubility; Insoluble in water; soluble in ethanol; Boiling point; 211–213°C (760.00 mmHg)
Reported Uses
- Reported uses (ppm): (FEMA, 2007)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Alcoholic beverages 2.00 10.00 Gelatins, puddings 1.00 5.00 Baked goods 1.00 5.00 Hard candy 5.00 20.00 Breakfast cereal 1.00 5.00 Instant coffee/tea 1.00 5.00 Chewing gum 2.00 20.00 Milk products 1.00 5.00 Condiments, relishes 1.00 5.00 Nonalcoholic beverages 1.00 5.00 Confections, frosting 2.00 10.00 Seasonings, flavors 100.00 1000.00 Frozen dairy 1.00 5.00 Snack foods 2.00 10.00 Fruit ices 1.00 2.00 Soft candy 1.00 5.00
Physical-Chemical Characteristics
- Empirical formula / MW: C10H16O/152.23CH3CH2O
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.