Tiglic acid aldehyde
PubChem CID: 6028462
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| Compound Synonyms | (Z)-2-methylbut-2-enal, 2-Methyl-2(E)-butenal, 2-Methylbut-(E)-2-enal, 2-Methyl-2-butenal, trans, (2E)-2-Methyl-2-butenal, 2-Methyl-2-butenal, (E), Tiglic acid aldehyde, (e)-2-methyl-2-butenal, trans-2-Methylcrotonaldehyde, 2-METHYL-2-BUTENAL, (2Z)-2-methylbut-2-enal, 2-Butenal,2-methyl-(Z)-, NSC 2179, trans-Tigaldehyde, Dimethylacrylaldehyd, 2-Methyl-Crotonaldehyde, CH3CH=C(CH3)CHO, (E)-2-Methylcrotonaldehyde, (Z)-2-Butenal,2-methyl-, 2-Methyl-(E)-Crotonaldehyde, 2-Methyl-(2E)-2-Butenal, (E)-2-Methylbut-2-en-1-al, CHEBI:88419, FEMA 3407, ACWQBUSCFPJUPN-HYXAFXHYSA-N, Tiglaldehyde (2-Methyl-2-butenal), Crotonaldehyde, 2-methyl-, (E)- (8CI), Q27160277 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Description | Tiglic aldehyde, also known as 2-methyl-2-butenal, is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. Tiglic aldehyde is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Tiglic aldehyde is a strong, fruit, and green tasting compound and can be found in a number of food items such as safflower, garden tomato, herbs and spices, and spearmint, which makes tiglic aldehyde a potential biomarker for the consumption of these food products. Tiglic aldehyde can be found primarily in feces and saliva. Tiglic aldehyde is an organic compound with the formula CH3CH=C(CH3)CHO. This colorless liquid is a building block in organic synthesis. It is an α,β-unsaturated aldehyde related to the better-known crotonaldehyde. The European rabbit, Oryctolagus cuniculus, uses 2-methyl-2-butenal as a pheromone. The rabbit pheromone, trans-2-methyl-2-butenal, was reported to be involved in the communication between species, defined under the class of "interomone." . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-methylbut-2-enal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Xlogp | 0.9 |
| Superclass | Organooxygen compounds |
| Subclass | Alpha,beta-unsaturated carbonyl compounds |
| Molecular Formula | C5H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACWQBUSCFPJUPN-HYXAFXHYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.009 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.869 |
| Synonyms | 2-Methylcrotonaldehyde, 2,3-Dimethylacrolein, (2E)-2-Methyl-2-butenal, (e)-2-Methyl-2-butenal, (e)-2-Methylbut-2-en-1-al, (E)-2-Methylbut-2-enal, (e)-2-Methylcrotonaldehyde, 2-Butenal, 2-methyl-, 2-Butenal, 2-methyl-, (2E)-, 2-Butenal, 2-methyl-, (E)-, 2-Butenal,2-methyl-, (Z)-, 2-Butenal,2-methyl-(Z)-, 2-Methyl-(2e)-2-butenal, 2-Methyl-(E)-2-butenal, 2-Methyl-(e)-crotonaldehyde, 2-Methyl-2-butenal, 2-Methyl-2-butenal, (e), 2-Methyl-2-butenal, (E)-, 2-Methyl-2-butenal, trans, 2-Methyl-2-butenal, trans-, 2-Methyl-2(E)-butenal, 2-Methyl-crotonaldehyde, 2-Methylbut-(E)-2-enal, 2-Methylbut-2-en-1-al, (E)-, 2-Methylcrotonaldehyde, (E)-, CH3CH=C(CH3)CHO, Crotonaldehyde, 2-methyl-, Crotonaldehyde, 2-methyl-, (E)-, Crotonaldehyde, 2-methyl-, (e)- (8ci), E-2-Methyl-2-butenal, FEMA 3407, Tiglaldehyde, Tiglaldehyde (2-methyl-2-butenal), Tiglic acid aldehyde, Tiglic aldehyde, Tiglinaldehyde, trans-2-Methyl-2-butenal, trans-2-Methylcrotonaldehyde, trans-2,3-Dimethylacrolein, trans-Tigaldehyde, trans-Tiglaldehyde, (e)-2-Methylbut-2-enal, 2-Methyl-(2E)-2-butenal, 2-Methyl-(e)-2-butenal, 2-Methyl-2(e)-butenal, 2-Methylbut-(e)-2-enal, CH3CH=C(CH3)cho, e-2-Methyl-2-butenal, 2-Methylbut-2-enal |
| Substituent Name | Enal, Hydrocarbon derivative, Short-chain aldehyde, Aldehyde, Aliphatic acyclic compound |
| Compound Name | Tiglic acid aldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 84.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 84.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 84.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.8751315999999998 |
| Inchi | InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3- |
| Smiles | C/C=C(/C)\C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Enals |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all