UNII-193IW486Z8
| Molecular & Flavor Profile | |
|---|---|
| Common name: | UNII-193IW486Z8 |
| IUPAC name: | (1S,3S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
| SMILES: | CC1C2CC2(CC1O)C(C)C |
| CAS: | 21653-20-3, 35732-37-7 |
| Flavor Profile: | Not Available |
| FEMA Flavor Profile: | Mint , Cool |
| FEMA Number: | 4079 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | hydroxy compound, alcohol, secondary alcohol |
External IDs
| PubChem ID: | 12304610 |
|---|---|
| FooDB ID: | NA |
| SuperSweet ID: | NA |
| BitterDB ID: | NA |
Physicochemical Properties
- Molecular weight: 154.253 g/mol
- HBD count: 1
- HBA count: 1
- Number of rotatable bonds: 1
- Complexity: 176.0
- Topological Polor Surface Area: 20.2 A^2
- Monoisotopic Mass: 154.136 g/mol
- Exact Mass: 154.136 g/mol
- XlogP: 2.6
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 4
- Defined Atom Stereocenter Count: 4
- 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/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m1/s1
- Volume 3D: 132.2
Nomenclature
- Common name: UNII-193IW486Z8
- IUPAC name: (1S,3S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
- CAS numbers: 21653-20-3, 35732-37-7
- SMILES: CC1C2CC2(CC1O)C(C)C
- InChI: InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m1/s1
- FlavorDB/FEMA name: THUJYL ALCOHOL
- Synonyms: Bicyclo[3 1 0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1S,3S,4R,5R)-; Bicyclo[3 1 0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-,[1S-(1alpha,3alpha,4alpha,5alpha)]-; (-)-3-Neoisothujanol; Tanacetyl alcohol; 3-Thujanol, (1S,3S,4R,5R)-(-)-; 3-Thujol; (-)-Thujol; Thujyl alcohol
- FL number: 2.207
- EINECS number: 244-504-0
- JECFA number: 1865
Description
- FEMA flavor profile: Mint, Cool
- Functional groups: hydroxy compound, alcohol, secondary alcohol
- Bitter compound: No
- Source description: Colorless crystals, minty camphorous aroma
Natural Occurence
- Occurrence summary: Naturally occurring; Reported in 1 FlavorDB source entity
- Source entity count: 1
- Representative sources: Artemisia
- Documented natural occurrence: Reported found in Artemisia vestita Wall. flower oil (3.2%) and Artemisia vestita Wall. leaf oil (2%)
Composition
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -2.2159999999999997
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.12
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -4.57832
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 5.38647
- ADMET EXT Hepatotoxic applicability mdpvalue: 1.0
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -4.32411
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 7.71973
- ADMET EXT PPB applicability mdpvalue: 0.9999979999999999
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 1.953
- ADMET PSA 2D: 20.815
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: 70.35 Kcal/M
- AlogP: 1.953
- LogD: 1.953
- Molecular Solubilty: -1.9340000000000002
- 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: 1
- Number of H donor lipinski: 1
- Number of H bonds: 0
- Number of rings: 2
- Surface area(SA): 177.08 A^2
- Molecular SASA(Solvent accessible SA): 312.567 A^2
- Radius of gyration: 1.6411 A
- Molecular 3D SASA: 323.504 A^2
Consumption
- Trade association guidelines: 1.457 mg
Specifications
- Specifications: (JECFA, 2008); Assay (min); 95%; Refractive index; 1.460–1.466 (20°C); Boiling point; 99.00–100°C (12 mmHg); Solubility; Practically insoluble to soluble in ; water soluble in nonpolar solvents; ; soluble in ethanol; Melting point; 28.00°C; Specific gravity; 0.919–0.925 (25°C)
Reported Uses
- Reported uses (ppm): (FEMA, 2005)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Baked goods 5.00 25.00 Imitation dairy 3.00 15.00 Breakfast cereals 2.00 10.00 Meat products 1.00 5.00 Cheese 3.00 15.00 Milk products 3.00 15.00 Condiments, relishes 2.00 10.00 Poultry 1.00 5.00 Confection, frosting 4.00 20.00 Processed fruits 2.00 10.00 Fats, oils 2.00 10.00 Seasonings, flavors 2.00 10.00 Fish products 1.00 5.00 Soft candy 5.00 25.00 Frozen dairy 3.00 15.00 Soups 2.00 10.00 Fruit ices 3.00 15.00 Sweet sauce 2.00 10.00 Hard candy 5.00 25.00
Physical-Chemical Characteristics
- Empirical formula / MW: C10H18O/154.25CH3OHCH3CH3
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.