Isocaproaldehyde
PubChem CID: 129
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| Compound Synonyms | 4-methylpentanal, 4-Methylvaleraldehyde, 1119-16-0, isocaproaldehyde, Pentanal, 4-methyl-, isohexanal, 4-Methyl valeraldehyde, Valeraldehyde, 4-methyl-, 4-Methyl-1-pentanal, 4-Methylpentan-1-one, EINECS 214-273-0, T0AO9E93RH, BRN 0506059, AI3-30050, MFCD00871507, DTXSID8061509, CHEBI:17998, .GAMMA.-METHYLVALERALDEHYDE, 3-01-00-02836 (Beilstein Handbook Reference), 4-Methylpentanal (up to 75% hydrated form), 4-METHYLPENTALDEHYDE, isohexana, 4-methyl-pentanal, 4-methyl-Valeraldehyde, gamma-methylvaleraldehyde, UNII-T0AO9E93RH, SCHEMBL107778, DTXCID6033245, isocaproaldehyde: 4-methyl-Pentanal, AKOS011896097, BS-12750, SY224895, HY-148614, CS-0645781, NS00021523, C02373, EN300-105963, Q17517938, 214-273-0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Pathway Kegg Map Id | map00140 |
| Description | 4-Methylpentanal is an intermediate in the metabolism of C21-Steroid hormone. It is a substrate for Cytochrome P450 11A1 (mitochondrial). [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 48.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentanal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Xlogp | 1.3 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Molecular Formula | C6H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGEGJYXHCFUMJF-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.244 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.637 |
| Synonyms | 4-Methyl valeraldehyde, 4-methyl-Valeraldehyde, 4-methylpentanal, 4-Methylvaleraldehyde, Isocaproaldehyde, isocaproaldehyde: 4-methyl-Pentanal, isohexana, Isohexanal |
| Substituent Name | Alpha-hydrogen aldehyde, Hydrocarbon derivative, Aliphatic acyclic compound |
| Compound Name | Isocaproaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 100.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1134982 |
| Inchi | InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 |
| Smiles | CC(C)CCC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients