ethanol
| Molecular & Flavor Profile | |
|---|---|
| Common name: | ethanol |
| IUPAC name: | ethanol |
| SMILES: | CCO |
| CAS: | 64-17-5, 97281-11-3, 71329-38-9, 68475-56-9, 68916-39-2, 71076-86-3, 64-17-5 |
| Flavor Profile: | alcoholic, ethereal, medical, sweet, strong |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | 2419 |
| Taste: | burning |
| Odor: |
mild, rather pleasant like wine or whiskey weak, ethereal, vinous odor |
| Functional Groups: | hydroxy compound, alcohol, primary alcohol |
Physicochemical Properties
- Molecular weight: 46.069 g/mol
- HBD count: 1
- HBA count: 1
- Number of rotatable bonds: 0
- Complexity: 2.8
- Topological Polor Surface Area: 20.2 A^2
- Monoisotopic Mass: 46.042 g/mol
- Exact Mass: 46.042 g/mol
- XlogP: -0.1
- Charge: 0 C(coulomb)
- Heavy Atom Count: 3
- 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/C2H6O/c1-2-3/h3H,2H2,1H3
- Volume 3D: 41.5
Nomenclature
- Common name: ethanol
- IUPAC name: ethanol
- CAS numbers: 64-17-5, 97281-11-3, 71329-38-9, 68475-56-9, 68916-39-2, 71076-86-3, 64-17-5
- SMILES: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- FlavorDB/FEMA name: ETHYL ALCOHOL
- Synonyms: Alcohol [USP]; Absolute ethanol; Alcohol; Alcohol anhydrous; Alcohol, anhydrous; Alcohol dehydrated; Alcohol, dehydrated; Alcohol, diluted; Alcohol, ethyl; SD Alcohol 23-hydrogen; Alcohols; Algrain; Anhydrol; Cologne spirit; Cologne spirits; Denatured alcohol CD-5; Denatured alcohol CD-5a; Denatured alcohol CD-10; Denatured alcohol SD-1; Denatured alcohol SD-3a; Denatured alcohol SD-13a; Denatured alcohol SD-17; Denatured alcohol SD-23a; Denatured alcohol SD-28; Denatured alcohol SD-30; Denatured alcohol SD-39b; Denatured alcohol SD-39c; Denatured alcohol SD-40m; Denatured etha-nol; Ethanol; Ethanol 200 proof; Ethanol solution; Ethanol, undenatured; Ethyl alc; Ethyl alcohol; Ethyl alcohol anhydrous; Ethyl alcohol, anhydrous; Ethyl alcohol, undenatured; Ethyl alcohol and water, 5%; Ethyl alcohol and water, 10%; Ethyl alco-hol and water, 20%; Ethyl alcohol and water, 30%; Ethyl alcohol and water, 40%; Ethyl alcohol and water, 50%; Ethyl alcohol and water, 60%; Ethyl alcohol and water, 70%; Ethyl alcohol and water, 80%; Ethyl alcohol and water, 95%; Ethyl alcohol and water, 96%; Ethyl hydrate; Ethyl hydroxide; Fermentation alcohol; Grain alcohol; Methylcarbinol; Molasses alcohol; Potato alcohol; Spirit; Spirits of wine
- FL number: 2.078
- NAS number: 2419
- CoE number: 11891
- EINECS number: 200-578-6
- JECFA number: 41
Description
- Flavor profile: alcoholic, ethereal, medical, sweet, strong
- FooDB flavor profile: alcoholic, ethereal, medical, sweet, strong
-
Odor:
mild, rather pleasant
like wine or whiskey
weak, ethereal, vinous odor - Taste: burning
- Functional groups: hydroxy compound, alcohol, primary alcohol
- Bitter compound: No
- Source description: Ethyl alcohol has a slight, characteristic odor and a burning taste
Regulatory Status
- FDA status: CFR 169.175, 169.3, 184.1293, 172.560, 169.176, 169.177, 169.178, 169.180, 169.181, 172.210, 172.340, 172.372, 173.25175.105, 176.200, 177.1200, 177.1650, 178.1010, 184.1295, 184.1408, 184.1848, 184.1911, 582.200; 27 CFR 1.10, 5.11, 17.11, 19 et seq , 20.11, 21 et seq , 22.11, 24 et seq , 26.11, 27.11, 29.45, 30.11, 194.11, 252.11
- JECFA status: Limited by GMP. No safety concern (1970)
Aroma/Taste Threshold Values
- Aroma threshold values: 8 to 900 ppb
Natural Occurence
- Occurrence summary: Naturally occurring; Reported in 27 FlavorDB source entities
- Source entity count: 27
- Representative sources: Bread, Coffee, Blue Cheese, Cheddar Cheese, Swiss Cheese, Milk Fat, Apple, Banana, Black Currant, Blackberry
- Documented natural occurrence: Reported found in apple, apple aroma, apple essence, apple juice, bacon fat, banana, bean, beef fat, beef extract, blackberry, black currant, bread, brussels sprout, cabbage, carrot root, cauliflower, blue cheese, cheddar cheese, Swiss cheese, cocoa bean, cherry, coffee, cream, cucumber, alcoholic beverages and many other sources
Composition
- Molecular formula: C2H6O
- Molecular composition: C: 0.521, H: 0.131, O: 0.347
- Number of atoms: 3
ADMET Properties
- ADMET Solubility: 0.545
- ADMET Solubility Level: 5.0
- ADMET BBB Level: 4.0
- ADMET EXT Hepatotoxic: -1.63376
- ADMET EXT Hepatotoxic prediction md: True
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 4.978269999999999
- ADMET EXT Hepatotoxic applicability mdpvalue: 1.0
- ADMET Absorption Level: 1.0
- ADMET EXT PPB: -3.90919
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 6.9562100000000004
- ADMET EXT PPB applicability mdpvalue: 1.0
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: -0.01
- ADMET PSA 2D: 20.815
2D/3D Properties
- Number of atoms: 3
- Molecular formula: C2H6O
- Molecular composition: C: 0.521, H: 0.131, O: 0.347
- Molecular mass: 46.0419 g/mol
- Energy: 0.48 Kcal/M
- AlogP: -0.01
- LogD: -0.01
- Molecular Solubilty: 0.474
- 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: 0
- Surface area(SA): 70.81 A^2
- Molecular SASA(Solvent accessible SA): 202.94299999999998 A^2
- Radius of gyration: 0.73333 A
- Molecular 3D SASA: 172.24 A^2
Consumption
- Consumption: 16,833,333.33
- Individual intake: 14.2655 mg/kg/day
- Trade association guidelines: 596.27 mg
- IOFI: Nature Identical
Specifications
- Specifications: (JECFA, 1997); Acid value (max); 0.003%; Refractive index; 1.364 (20°C); Appearance; Clear, colorless, mobile liquid; Solubility; Soluble in water; Assay (min); 94.9%; Specific gravity; <0.810 (25°C); Boiling point; 78°C
Reported Uses
- Reported uses (ppm): (FEMA, 1994)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Alcoholic beverages 594.00 2710.00 Gelatins, puddings 1120.00 1510.00 Baked goods 1120.00 1610.00 Gravies 200.00 5000.00 Chewing gum 181.90 1691.00 Hard candy 247.20 746.30 Condiments, relishes 190.00 1200.00 Milk products 125.00 150.00 Confection, frosting 457.00 457.00 Nonalcoholic beverages 1090.00 2420.00 Frozen dairy 1390.00 2179.00 Soft candy 1089.00 5460.00 Fruit juice 2000.00 3000.00
Synthesis
- Synthesis: There are several approaches to the production of ethanol; mainly ethanol is produced by fermentation
Physical-Chemical Characteristics
- Empirical formula / MW: C2H6O/46.07
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.