3-Octen-2-Ol
| Molecular & Flavor Profile | |
|---|---|
| Common name: | 3-Octen-2-Ol |
| IUPAC name: | (E)-oct-3-en-2-ol |
| SMILES: | CCCCC=CC(C)O |
| CAS: | 57648-55-2, 76649-14-4 |
| Flavor Profile: | mushroom, creamy, melon rind, waxy |
| FEMA Flavor Profile: | Savory |
| FEMA Number: | 3602 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | hydroxy compound, alcohol, secondary alcohol, alkene |
Entities that contain 3-Octen-2-Ol
- This compound is Naturally occurring but the source is not available
Physicochemical Properties
- Molecular weight: 128.215 g/mol
- HBD count: 1
- HBA count: 1
- Number of rotatable bonds: 4
- Complexity: 76.6
- Topological Polor Surface Area: 20.2 A^2
- Monoisotopic Mass: 128.12 g/mol
- Exact Mass: 128.12 g/mol
- XlogP: 2.3
- Charge: 0 C(coulomb)
- Heavy Atom Count: 9
- Atom Stereocenter Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Bond Stereocenter Count: 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3/b7-6+
- Volume 3D: 116.9
Nomenclature
- Common name: 3-Octen-2-Ol
- IUPAC name: (E)-oct-3-en-2-ol
- CAS numbers: 57648-55-2, 76649-14-4
- SMILES: CCCCC=CC(C)O
- InChI: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3/b7-6+
- FlavorDB/FEMA name: 3-OCTEN-2-OL
- FL number: 2.102
- NAS number: 3602
- EINECS number: 278-508-9
- JECFA number: 1140
Description
- Flavor profile: mushroom, creamy, melon rind, waxy
- FooDB flavor profile: mushroom, creamy, melon rind, waxy
- FEMA flavor profile: Savory
- Functional groups: hydroxy compound, alcohol, secondary alcohol, alkene
- Bitter compound: No
- Source description: 3-Octen-2-ol has a sweet, creamy, buttery, lactone, coconut, coumarin, lavender, mushroom odor. The CAS No. 57648-55-2 for trans-3-octen-2-ol is recognized by FDA PAFA system; FEMA does not distinguish between isomers
Regulatory Status
- JECFA status: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (2002)
Aroma/Taste Threshold Values
- Taste threshold values: Taste characteristics at 20 ppm; mushroom, green, melon rind, earthy and nutty notes
Natural Occurence
- Occurrence summary: Naturally occurring; Natural occurrence unresolved
- Source entity count: 0
- Documented natural occurrence: Reported not found in nature
Composition
- Molecular formula: C8H16O
- Molecular composition: C: 0.749, H: 0.126, O: 0.125
- Number of atoms: 9
ADMET Properties
- ADMET Solubility: -1.659
- ADMET Solubility Level: 4.0
- ADMET BBB: 0.26
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -6.50692
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 10.1964
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.05775740000000001
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -1.35008
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: OPS PC36 out of range. Value: 4.0858. Training min, max, SD, explained variance: -2.9616, 3.7339, 0.958, 0.0076.
- ADMET EXT PPB applicability md: 10.3605
- ADMET EXT PPB applicability mdpvalue: 0.79306
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.407
- ADMET PSA 2D: 20.815
2D/3D Properties
- Number of atoms: 9
- Molecular formula: C8H16O
- Molecular composition: C: 0.749, H: 0.126, O: 0.125
- Molecular mass: 128.12 g/mol
- Energy: 4.44 Kcal/M
- AlogP: 2.407
- LogD: 2.407
- Molecular Solubilty: -2.324
- 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): 172.37 A^2
- Molecular SASA(Solvent accessible SA): 335.469 A^2
- Radius of gyration: 1.59524 A
- Molecular 3D SASA: 307.897 A^2
Consumption
- Consumption: <1.00 lb
- Individual intake: 0.00000149 mg/kg/day
- Trade association guidelines: 0.021 mg
- IOFI: Artificial
Specifications
- Specifications: (JECFA, 2008); Appearance; Colorless liquid; Refractive index; 1.422–1.428 (20°C); Assay (min); 98%; Solubility; Insoluble in water and fats; miscible in ; ethanol at room temperature; Boiling point; 73–76°C (10 mmHg); Specific gravity; 0.826–0.836 (25°C)
Reported Uses
- Reported uses (ppm): (FEMA, 1994)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Chewing gum 5.00 10.00 Hard candy 1.00 2.00 Confection, frosting 0.50 1.00 Imitation dairy 0.50 1.00 Gelatins, puddings 0.50 1.00 Nut products 0.50 1.00 Gravies 0.50 2.00 Soft candy 0.30 0.60
Physical-Chemical Characteristics
- Empirical formula / MW: C8H16O/128.21
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.