Ethyl 3-octenoate
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Ethyl 3-octenoate |
| IUPAC name: | ethyl oct-3-enoate |
| SMILES: | CCCCC=CCC(=O)OCC |
| CAS: | 1117-65-3, 69668-87-7 |
| Flavor Profile: | Not Available |
| FEMA Flavor Profile: | Fruit |
| FEMA Number: | 4361 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carboxylic acid derivative, carboxylic acid ester, alkene |
External IDs
| PubChem ID: | 161528 |
|---|---|
| FooDB ID: | NA |
| SuperSweet ID: | NA |
| BitterDB ID: | NA |
Entities that contain Ethyl 3-octenoate
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 170.252 g/mol
- HBD count: 0
- HBA count: 2
- Number of rotatable bonds: 7
- Complexity: 139.0
- Topological Polor Surface Area: 26.3 A^2
- Monoisotopic Mass: 170.131 g/mol
- Exact Mass: 170.131 g/mol
- XlogP: 3.0
- Charge: 0 C(coulomb)
- Heavy Atom Count: 12
- Atom Stereocenter Count: 0
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Bond Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3
- Volume 3D: 149.5
Nomenclature
- Common name: Ethyl 3-octenoate
- IUPAC name: ethyl oct-3-enoate
- CAS numbers: 1117-65-3, 69668-87-7
- SMILES: CCCCC=CCC(=O)OCC
- InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3
- FlavorDB/FEMA name: ETHYL 3-OCTENOATE
- Synonyms: Ethyl oct-3-enoate; 3-Octenoic acid, ethyl ester
- FL number: 9.377
- CoE number: 10618
- JECFA number: 1632
Description
- FEMA flavor profile: Fruit
- Functional groups: carboxylic acid derivative, carboxylic acid ester, alkene
- Bitter compound: No
- Source description: Colorless liquid; tropical fruity aroma
Regulatory Status
- JECFA status: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (2007)
Aroma/Taste Threshold Values
- Aroma threshold values: Fruity-type, medium-strength odor; recommend smelling in a 10.00% solution or less
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
- Documented natural occurrence: Not reported found in nature
Composition
- Molecular formula: C10H18O2
- Molecular composition: C: 0.705, H: 0.107, O: 0.188
- Number of atoms: 12
ADMET Properties
- ADMET Solubility: -2.608
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.319
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -13.0538
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 9.04763
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.43310299999999996
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -0.9384950000000001
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 9.49996
- ADMET EXT PPB applicability mdpvalue: 0.977525
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.873
- ADMET PSA 2D: 26.23
2D/3D Properties
- Number of atoms: 12
- Molecular formula: C10H18O2
- Molecular composition: C: 0.705, H: 0.107, O: 0.188
- Molecular mass: 170.13099999999997 g/mol
- Energy: 2.37 Kcal/M
- AlogP: 2.873
- LogD: 2.873
- Molecular Solubilty: -2.9739999999999998
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 2
- Number of H acceptor lipinski: 2
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 0
- Surface area(SA): 217.24 A^2
- Molecular SASA(Solvent accessible SA): 397.086 A^2
- Radius of gyration: 1.9303599999999999 A
- Molecular 3D SASA: 377.116 A^2
Consumption
- Trade association guidelines: 0.056 mg
Specifications
- Specifications: (JECFA, 2008); Assay (min); 95%; Solubility; Insoluble in water; soluble in most ; organic solvents and ethanol; Boiling point; 65–70°C (1 mmHg); 215–216°C ; Specific gravity; 0.881–0.887 (25°C); Refractive index; 1.434–1.438 (20°C)
Reported Uses
- Reported uses (ppm): (FEMA, 2007)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Alcoholic beverages 0.50 2.50 Jams, jellies 0.80 4.00 Fruit ices 0.50 2.50 Nonalcoholic beverages 0.30 1.50 Hard candy 1.50 7.50 Soft candy 0.50 0.50
Physical-Chemical Characteristics
- Empirical formula / MW: C10H18O2/170.25CH3OOCH3
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.