2-Methoxybenzoic Acid
| Molecular & Flavor Profile | |
|---|---|
| Common name: | 2-Methoxybenzoic Acid |
| IUPAC name: | 2-methoxybenzoic acid |
| SMILES: | COC1=CC=CC=C1C(=O)O |
| CAS: | 579-75-9 |
| Flavor Profile: | Not Available |
| FEMA Flavor Profile: | Spice |
| FEMA Number: | 3943 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | ether, alkyl aryl ether, carboxylic acid derivative, carboxylic acid, aromatic compound |
External IDs
| PubChem ID: | 11370 |
|---|---|
| FooDB ID: | NA |
| SuperSweet ID: | NA |
| BitterDB ID: | NA |
Entities that contain 2-Methoxybenzoic Acid
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 152.149 g/mol
- HBD count: 1
- HBA count: 3
- Number of rotatable bonds: 2
- Complexity: 144.0
- Topological Polor Surface Area: 46.5 A^2
- Monoisotopic Mass: 152.047 g/mol
- Exact Mass: 152.047 g/mol
- XlogP: 1.6
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- 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/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
- Volume 3D: 118.2
Nomenclature
- Common name: 2-Methoxybenzoic Acid
- IUPAC name: 2-methoxybenzoic acid
- CAS numbers: 579-75-9
- SMILES: COC1=CC=CC=C1C(=O)O
- InChI: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
- FlavorDB/FEMA name: 2-METHOXYBENZOIC ACID
- Synonyms: o-Anisic acid; Benzoic acid, 2-methoxy; o-Methoxybenzoic acid; Salicylic acid methyl ether
- EINECS number: 209-447-8
- JECFA number: 881
Description
- FEMA flavor profile: Spice
- Functional groups: ether, alkyl aryl ether, carboxylic acid derivative, carboxylic acid, aromatic compound
- Bitter compound: No
- Source description: 2-Methoxybenzoic acid is odorless
Regulatory Status
- JECFA status: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (2001)
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
- Documented natural occurrence: Not reported found in nature
Composition
- Molecular formula: C8H8O3
- Molecular composition: C: 0.632, H: 0.053, O: 0.315
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -1.57
- ADMET Solubility Level: 4.0
- ADMET BBB: -0.452
- ADMET BBB Level: 2.0
- ADMET EXT Hepatotoxic: -2.36992
- ADMET EXT Hepatotoxic prediction md: True
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 9.18452
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.36644499999999997
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -1.4157899999999999
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 9.65655
- ADMET EXT PPB applicability mdpvalue: 0.962866
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 1.443
- ADMET PSA 2D: 47.04600000000001
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C8H8O3
- Molecular composition: C: 0.632, H: 0.053, O: 0.315
- Molecular mass: 152.047 g/mol
- Energy: 40.36 Kcal/M
- AlogP: 1.443
- LogD: -0.025
- Molecular Solubilty: -1.56
- pKa: 4.09
- Number of aromatic bonds: 6
- Number of aromatic rings: 1
- Number of H acceptor: 3
- Number of H acceptor lipinski: 3
- Number of H donor: 1
- Number of H donor lipinski: 1
- Number of H bonds: 0
- Number of rings: 1
- Surface area(SA): 163.14 A^2
- Molecular SASA(Solvent accessible SA): 318.846 A^2
- Radius of gyration: 1.7672700000000001 A
- Molecular 3D SASA: 295.823 A^2
Consumption
- Trade association guidelines: 0.429630 mg
Specifications
- Specifications: (JECFA, 2008); Appearance; White, crystalline needles; Melting point; 98–99°C; Assay (min); 98%; Solubility; Soluble in boiling water and organic ; solvents; freely soluble in ethanol; Boiling point; 200°C
Reported Uses
- Reported uses (ppm): (FEMA, 2000)
-
Food category usual/max:
Food category Usual (ppm) Max (ppm) Alcoholic beverages 0.50 1.00 Nonalcoholic beverages 1.00 2.00 Baked goods 2.00 5.00 Soft candy 2.50 5.00 Frozen dairy 0.80 1.50
Physical-Chemical Characteristics
- Empirical formula / MW: C8H8O3/152.15OHOOCH3
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.