camphor
| Molecular & Flavor Profile | |
|---|---|
| Common name: | camphor |
| IUPAC name: | 4,7,7-trimethylbicyclo[2.2.1]heptan-3-one |
| SMILES: | CC1(C2CCC1(C(=O)C2)C)C |
| CAS: | 21368-68-3, 76-22-2, 8008-51-3, 464-48-2 |
| Flavor Profile: | camphoreous, camphor |
| FEMA Flavor Profile: | Mint , Cool |
| FEMA Number: | 4513 |
| Taste: | pungent aromatic taste |
| Odor: |
fragrant and penetrating odor penetrating aromatic odor |
| Functional Groups: | carbonyl compound, ketone |
Entities that contain camphor
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 152.237 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 0
- Complexity: 217.0
- Topological Polor Surface Area: 17.1 A^2
- Monoisotopic Mass: 152.12 g/mol
- Exact Mass: 152.12 g/mol
- XlogP: 2.2
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 2
- 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/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
- Volume 3D: 131.3
Nomenclature
- Common name: camphor
- IUPAC name: 4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
- CAS numbers: 21368-68-3, 76-22-2, 8008-51-3, 464-48-2
- SMILES: CC1(C2CCC1(C(=O)C2)C)C
- InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
- FlavorDB/FEMA name: CAMPHOR JAPANESE WHITE OIL
- Synonyms: Oils, camphor; Camphor oil brown; Camphor oil rectified; Camphor oil white; Camphor oil yellow; Japanese, oil of camphor; Liquid camphor; Oil camphor sassafrassy
- NAS number: 2231
Description
- Flavor profile: camphoreous, camphor
- FooDB flavor profile: camphoreous, camphor
- FEMA flavor profile: Mint, Cool
-
Odor:
fragrant and penetrating odor
penetrating aromatic odor - Taste: pungent aromatic taste
- Functional groups: carbonyl compound, ketone
- Bitter compound: No
- Source description: The oil is produced by fractional distillation of the crude camphor oil after the camphor has been crystallized. It is obtained from the bark and tree. The white oil contains cineole as the principal component along with monoterpenes
Regulatory Status
- FDA status: 21 CFR 172.510 (safrole free); 27 CFR 21 et seq
- FDA notes: Approved for OTC use (21 CFR 310.526, 310.531, 310.545, 341.14, 346.16); HOC (1992)
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
Composition
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -3.142
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.214
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -4.41772
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 7.1219399999999995
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.9926360000000001
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -0.439594
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 7.0209
- ADMET EXT PPB applicability mdpvalue: 1.0
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.075
- 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: 29.79 Kcal/M
- AlogP: 2.075
- LogD: 2.075
- Molecular Solubilty: -2.4130000000000003
- 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): 181.82 A^2
- Molecular SASA(Solvent accessible SA): 305.688 A^2
- Radius of gyration: 1.25537 A
- Molecular 3D SASA: 299.14099999999996 A^2
Consumption
- Consumption: 2200.00 lb
- Individual intake: 0.0018 mg/kg/day
- IOFI: Natural
Specifications
- Specifications: (Burdock, 1997); Flash point; 114°C; Vapor pressure; ~0.2 mmHg; Specific gravity; 0.881
Physical-Chemical Characteristics
- Physical-chemical characteristics: A white viscous liquid
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.