Dicyclohexyl Disulfide
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Dicyclohexyl Disulfide |
| IUPAC name: | (cyclohexyldisulfanyl)cyclohexane |
| SMILES: | C1CCC(CC1)SSC2CCCCC2 |
| CAS: | 2550-40-5 |
| Flavor Profile: | berry, onion, egg, musty, coffee, nut skin, clam, crab, alliaceous |
| FEMA Flavor Profile: | Savory |
| FEMA Number: | 3448 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | disulfide, sulfenic acid derivative |
Entities that contain Dicyclohexyl Disulfide
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 230.428 g/mol
- HBD count: 0
- HBA count: 2
- Number of rotatable bonds: 3
- Complexity: 128.0
- Topological Polor Surface Area: 50.6 A^2
- Monoisotopic Mass: 230.116 g/mol
- Exact Mass: 230.116 g/mol
- XlogP: 4.5
- Charge: 0 C(coulomb)
- Heavy Atom Count: 14
- 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/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2
- Volume 3D: 182.8
Nomenclature
- Common name: Dicyclohexyl Disulfide
- IUPAC name: (cyclohexyldisulfanyl)cyclohexane
- CAS numbers: 2550-40-5
- SMILES: C1CCC(CC1)SSC2CCCCC2
- InChI: InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2
- FlavorDB/FEMA name: DICYCLOHEXYL DISULFIDE
- Synonyms: Disulfide, dicyclohexyl; bis-(Cyclohexyl)disulfide; Dicyclohexyl disulfide
- FL number: 12.028
- NAS number: 3448
- CoE number: 2320
- EINECS number: 219-851-6
- JECFA number: 575
Description
- Flavor profile: berry, onion, egg, musty, coffee, nut skin, clam, crab, alliaceous
- FooDB flavor profile: berry, onion, egg, musty, coffee, nut skin, clam, crab, alliaceous
- FEMA flavor profile: Savory
- Functional groups: disulfide, sulfenic acid derivative
- Bitter compound: No
- Source description: Dicyclohexyl disulfide has a berry, musty, green, alliaceous odor
Regulatory Status
- CoE status: 0.05 ppm
- JECFA status: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (1999)
Aroma/Taste Threshold Values
- Taste threshold values: Taste characteristics at 5 ppm; onion, meaty, clam, crab, coffee and cocoa
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
- Documented natural occurrence: Not reported found in nature
Composition
- Molecular formula: C12H22S2
- Molecular composition: C: 0.625, H: 0.096, S: 0.278
- Number of atoms: 14
ADMET Properties
- ADMET Solubility: -5.39
- ADMET Solubility Level: 2.0
- ADMET BBB: 1.423
- ADMET BBB Level: 0.0
- ADMET EXT Hepatotoxic: -5.10499
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 7.00418
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.9954790000000001
- ADMET Absorption Level: 1.0
- ADMET EXT PPB: -1.36375
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 8.26193
- ADMET EXT PPB applicability mdpvalue: 0.9999319999999999
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 5.102
- ADMET PSA 2D: 0.0
2D/3D Properties
- Number of atoms: 14
- Molecular formula: C12H22S2
- Molecular composition: C: 0.625, H: 0.096, S: 0.278
- Molecular mass: 230.11599999999999 g/mol
- Energy: 9.0 Kcal/M
- AlogP: 5.102
- LogD: 5.102
- Molecular Solubilty: -5.531000000000001
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 2
- Number of H acceptor lipinski: 0
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 2
- Surface area(SA): 238.81 A^2
- Molecular SASA(Solvent accessible SA): 449.55 A^2
- Radius of gyration: 2.13901 A
- Molecular 3D SASA: 386.79699999999997 A^2
Consumption
- Consumption: 3.33 lb
- Individual intake: 0.00000282 mg/kg/day
- Trade association guidelines: 0.020 mg
- IOFI: Artificial
Specifications
- Specifications: (JECFA, 2008); Assay (min); 97%; Solubility; Insoluble in water; slightly soluble in ; alcohol; soluble in fat; Boiling point; 162–163°C (6 mmHg); Specific gravity; 1.042–1.049 (25°C); Refractive index; 1.543–1.553 (20°C)
Reported Uses
- Reported uses (ppm): (FEMA, 1994)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Alcoholic beverages 0.05 0.05 Meat products 0.05 0.05 Baked goods 0.05 0.05 Nonalcoholic beverages 0.05 0.05 Frozen dairy 0.05 0.05 Soft candy 0.01 0.01 Gelatins, puddings 0.05 0.05
Physical-Chemical Characteristics
- Empirical formula / MW: C12H22S2/230.44
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.