Allyl heptanoate
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Allyl heptanoate |
| IUPAC name: | prop-2-enyl heptanoate |
| SMILES: | CCCCCCC(=O)OCC=C |
| CAS: | 142-19-8 |
| Flavor Profile: | berry, pineapple, apricot, banana, waxy, sweet, fusel, fruity, cognac |
| FEMA Flavor Profile: | Banana , Wine |
| FEMA Number: | 2031 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carboxylic acid derivative, carboxylic acid ester, alkene |
Entities that contain Allyl heptanoate
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 170.252 g/mol
- HBD count: 0
- HBA count: 2
- Number of rotatable bonds: 8
- Complexity: 130.0
- Topological Polor Surface Area: 26.3 A^2
- Monoisotopic Mass: 170.131 g/mol
- Exact Mass: 170.131 g/mol
- XlogP: 3.2
- 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: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
- Volume 3D: 149.8
Nomenclature
- Common name: Allyl heptanoate
- IUPAC name: prop-2-enyl heptanoate
- CAS numbers: 142-19-8
- SMILES: CCCCCCC(=O)OCC=C
- InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
- FlavorDB/FEMA name: ALLYL HEPTANOATE
- Synonyms: Allyl heptoate; Allyl oenanthate; Allyl enanthate; Allyl heptylate; Heptanoic acid, allyl ester; Heptanoic acid, 2-propenyl ester; 2-Propenyl heptanoate; Heptanoic acid, 2-propen-1-yl ester
- FL number: 9.097
- NAS number: 2031
- CoE number: 369
- EINECS number: 205-527-1
- JECFA number: 4
Description
- Flavor profile: berry, pineapple, apricot, banana, waxy, sweet, fusel, fruity, cognac
- FooDB flavor profile: berry, pineapple, apricot, banana, waxy, sweet, fusel, fruity, cognac
- FEMA flavor profile: Banana, Wine
- Functional groups: carboxylic acid derivative, carboxylic acid ester, alkene
- Bitter compound: No
- Source description: A liquid with characteristic wine odor and a slight banana note and banana-like flavor
Regulatory Status
- CoE status: 10 ppm
- JECFA status: 0–0.15 mg/kg bw (1990). No safety concern when used at current levels as a flavoring agent (1996)
Aroma/Taste Threshold Values
- Taste threshold values: Taste characteristics at 10 ppm; fruity, pineapple-like with waxy tropical nuance
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
- Documented natural occurrence: Reported not 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: -2.739
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.39799999999999996
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -23.8904
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 8.57806
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.6685939999999999
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -2.66229
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 10.4108
- ADMET EXT PPB applicability mdpvalue: 0.7731439999999999
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 3.1289999999999996
- 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: 7.26 Kcal/M
- AlogP: 3.1289999999999996
- LogD: 3.1289999999999996
- Molecular Solubilty: -2.8930000000000002
- 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): 215.15 A^2
- Molecular SASA(Solvent accessible SA): 396.119 A^2
- Radius of gyration: 1.8438 A
- Molecular 3D SASA: 354.394 A^2
Consumption
- Consumption: 550.00 lb.
- Individual intake: 0.0004661 mg/kg/day
- Trade association guidelines: 0.388 mg
- IOFI: Artificial
Specifications
- Specifications: (JECFA, 1997); Acid value (max); 1.0; Refractive index; 1.426–1.430 (20°C); Appearance; Colorless to yellow liquid; Solubility; 1:1 in 95% ethanol; Assay (min); 97%; Specific gravity; 0.880–0.885 (25°C); Boiling point; 210°C
Reported Uses
- Reported uses (ppm): (FEMA, 1994)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Alcoholic beverages 0.80 0.90 Gravies 0.01 0.01 Baked goods 1.00 4.00 Hard candy 4.72 9.88 Chewing gum 2.80 4.80 Jams, jellies 0.45 0.45 Confectionary, frosting 1.00 24.00 Meat products 0.01 0.01 Frozen dairy 3.00 4.00 Nonalcoholic beverages 1.00 14.00 Fruit ices 2.50 5.00 Soft candy 2.00 10.00 Fruit juice 0.02 0.05 Sweet sauce 0.08 0.10 Gelatins, puddings 1.00 2.00
Physical-Chemical Characteristics
- Empirical formula / MW: C10H18O2/170.25
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.