2-Methylpentaldehyde
PubChem CID: 31245
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| Compound Synonyms | 2-Methylpentanal, 2-Methylvaleraldehyde, 123-15-9, Pentanal, 2-methyl-, Methyl valeraldehyde, 2-Formylpentane, 2-METHYLPENTALDEHYDE, Valeraldehyde, 2-methyl-, Pentanal, methyl-, 2-Methylvaleric aldehyde, alpha-Methylpentanal, alpha-Methylpentenal, 2-METHYL VALERALDEHYDE, Methylpentaldehyde, FEMA No. 3413, FEMA Number 3413, 2-methyl-pentanal, NSC 49351, .alpha.-Methylpentanal, HSDB 1129, 2-Methylpental, EINECS 204-605-2, UN2367, DTXSID9021978, AI3-25464, alpha-Methylvaleraldehyde, 2-Methyl-n-valeraldehyde, NSC-49351, n-C3H7CH(CH3)CHO, DTXCID201978, 2-METHYLPENTANAL [FHFI], 64L45T2504, CHEBI:89986, FTZILAQGHINQQR-UHFFFAOYSA-, EC 204-605-2, (+/-)-2-METHYLPENTANAL, .ALPHA.-METHYLVALERALDEHYDE, 2-METHYLPENTALDEHYDE [HSDB], 73513-30-1, 2-Methylvaleraldehyde (>90%), 2methylpentanal, methyl-pentanal, 2Formylpentane, alphaMethylpentanal, 2-methyl pentanal, Pentanal, 2methyl, UNII-64L45T2504, 2Methylvaleraldehyde, MFCD00006986, alpha -methylpentenal, 2-methylpentan-1-al, 2-methyl-valeraldehyde, alphaMethylvaleraldehyde, .alpha.-Methylpentenal, 2Methylvaleric aldehyde, Valeraldehyde, 2methyl, 2-Methylpentanal, 98%, alpha -methyl valeraldehyde, .alpha.-Methyl valeraldehyde, SCHEMBL43746, 2-Methylpentanal, >=97%, alpha-Methylvaleraldehyde [UN2367] [Flammable liquid], CHEMBL2270061, FEMA 3413, Valeraldehyde, 2-methyl-(8CI), Valeraldehyde, 2-methyl- (8CI), NSC49351, STR04185, METHYL VALERALDEHYDE (ALPHA), Tox21_303754, AKOS000121097, FM33386, UN 2367, NCGC00356941-01, CAS-123-15-9, PD123974, DB-041709, M0596, NS00004366, EN300-26308, Q27162196, alpha-Methylvaleraldehyde [UN2367] [Flammable liquid], F2190-0605, 204-605-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCC=O))CCC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organic oxides |
| Description | It is used as a food additive . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 50.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpentanal |
| Prediction Hob | 1.0 |
| Class | Organic oxides |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTZILAQGHINQQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.174 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.098 |
| Synonyms | &alpha, -methyl valeraldehyde, &alpha, -methylpentenal, 2-Formylpentane, 2-Methyl-n-valeraldehyde, 2-Methylpental, 2-Methylpentaldehyde, 2-Methylvaleraldehyde, 2-Methylvaleric aldehyde, Alpha-methylpentanal, Alpha-methylpentenal, alpha-Methylvaleraldehyde [UN2367] [Flammable liquid], FEMA 3413, Methylpentaldehyde, n-C3H7CH(CH3)CHO, Pentanal, 2-methyl-, Pentanal, methyl-, Valeraldehyde, 2-methyl-, Valeraldehyde, 2-methyl- (8CI), 2-Methyl-N-valeraldehyde, 2-Methyl-pentanal, 2-Methyl-valeraldehyde, alpha -Methyl valeraldehyde, alpha -Methylpentenal, alpha-Methylpentanal, alpha-Methylpentenal, alpha-Methylvaleraldehyde, Methyl-pentanal, N-C3H7CH(CH3)CHO, Valeraldehyde, 2-methyl- (8ci), 2-methylpentanal |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | 2-Methylpentaldehyde |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3150982 |
| Inchi | InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3 |
| Smiles | CCCC(C)C=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic oxides |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all