1-p-Menthen-9-al
| Molecular & Flavor Profile | |
|---|---|
| Common name: | 1-p-Menthen-9-al |
| IUPAC name: | 2-(4-methylcyclohex-3-en-1-yl)propanal |
| SMILES: | CC1=CCC(CC1)C(C)C=O |
| CAS: | 29548-14-9 |
| Flavor Profile: | Not Available |
| FEMA Flavor Profile: | Spice |
| FEMA Number: | 3178 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carbonyl compound, aldehyde, alkene |
External IDs
| PubChem ID: | 520440 |
|---|---|
| FooDB ID: | NA |
| SuperSweet ID: | NA |
| BitterDB ID: | NA |
Physicochemical Properties
- Molecular weight: 152.237 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 2
- Complexity: 170.0
- Topological Polor Surface Area: 17.1 A^2
- Monoisotopic Mass: 152.12 g/mol
- Exact Mass: 152.12 g/mol
- XlogP: 2.1
- 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/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3
- Volume 3D: 131.7
Nomenclature
- Common name: 1-p-Menthen-9-al
- IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propanal
- CAS numbers: 29548-14-9
- SMILES: CC1=CCC(CC1)C(C)C=O
- InChI: InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3
- FlavorDB/FEMA name: p-MENTH-1-ENE-9-AL
- Synonyms: Carvomenthenal; 3-Cyclohexene-1-acetaldehyde, alpha,4-dimethyl-; alpha,4-Dimethyl-3-cyclohexene-1-acetalde-hyde; alpha,4-Dimethylcyclohex-3-ene-1-acetaldehyde; p-Menth-1-en-9-al; p-Menth-1-ene-9-al
- FL number: 5.098
- NAS number: 3178
- CoE number: 10347
- EINECS number: 249-688-6
- JECFA number: 971
Description
- FEMA flavor profile: Spice
- Functional groups: carbonyl compound, aldehyde, alkene
- Bitter compound: No
Regulatory Status
- JECFA status: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (2002)
Natural Occurence
- Occurrence summary: Naturally occurring; Reported in 9 FlavorDB source entities
- Source entity count: 9
- Representative sources: Mate, Buchu, Mandarin Orange Peel Oil, Black Currant, Elderberry, Yellow Passionfruit, Lingonberry, Grapefruit, Parsley
- Documented natural occurrence: Reported found in grapefruit juice, mandarin peel oil, lingonberry, black currants, parsley seed oil, yellow passion fruit, elderberry, buchu oil and maté
Composition
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -3.0780000000000003
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.392
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -7.81354
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 9.455739999999999
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.24848499999999998
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -1.11945
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 8.76055
- ADMET EXT PPB applicability mdpvalue: 0.9989309999999999
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.653
- 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: 2.21 Kcal/M
- AlogP: 2.653
- LogD: 2.653
- Molecular Solubilty: -2.481
- 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: 1
- Surface area(SA): 182.23 A^2
- Molecular SASA(Solvent accessible SA): 346.904 A^2
- Radius of gyration: 1.86077 A
- Molecular 3D SASA: 322.42900000000003 A^2
Consumption
- Consumption: <1.00 lb
- Individual intake: 0.00000061 mg/kg/day
- Trade association guidelines: 0.919 mg
- IOFI: Nature Identical
Specifications
- Specifications: (JECFA, 2008); Appearance; Colorless liquid; Refractive index; 1.458–1.466 (20°C); Assay (min); 99%; Solubility; Insoluble in water; soluble in oils; ; miscible in ethanol at room ; temperature; Boiling point; 95°C (10 mmHg); Specific gravity; 0.904–0.916 (25°C)
Reported Uses
- Reported uses (ppm): (FEMA, 1994)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Alcoholic beverages 2.00 4.00 Meat products 0.50 1.00 Baked goods 4.25 8.50 Nonalcoholic beverages 0.83 1.67 Frozen dairy 2.83 5.67 Soft candy 5.50 11.00 Gelatins, puddings 2.00 4.00
Physical-Chemical Characteristics
- Empirical formula / MW: C10H16O/152.24CH3CH3O
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.