2-Ethylhexanal
PubChem CID: 31241
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| Compound Synonyms | 2-Ethylhexanal, 123-05-7, Hexanal, 2-ethyl-, 2-Ethylhexaldehyde, 3-Formylheptane, 2-Ethylcaproaldehyde, 2-Ethylhexylaldehyde, Butylethylacetaldehyde, Ethylbutylacetaldehyde, ETHYLHEXALDEHYDE, Butyl ethyl acetaldehyde, alpha-Ethylcaproaldehyde, .alpha.-Ethylcaproaldehyde, 2-Ethylhexan-1-al, ethylhexanal, beta-Propyl-alpha-ethylacrolein, CCRIS 4643, HSDB 5142, 2-ethyl-hexanal, UNII-SEN8S34O6U, EINECS 204-596-5, NSC 42871, BRN 1700556, .alpha.-Ethylhexanal, 2-Ethylcapronaldehyde, DTXSID9025291, CHEBI:87809, AI3-26805, NSC-42871, SEN8S34O6U, DTXCID005291, EC 204-596-5, 4-01-00-03345 (Beilstein Handbook Reference), 2-ETHYLHEXANAL, (+/-)-, CAPROALDEHYDE, .ALPHA.-ETHYL-, 2-Ethylhexanal (>90%), CAS-123-05-7, 2ethylhexanal, 3Formylheptane, a-Ethyl-caproaldehyde, 2-Ethylhexaldehyde, Butylethylacetaldehyde, 2-ethyl hexanal, Hexanal, 2ethyl, alpha-Ethylhexanal, 2Ethylcaproaldehyde, 2Ethylhexylaldehyde, 2-ethyl hexaldehyde, MFCD00006987, UN1191, EHALD, alphaEthylcaproaldehyde, 2-Ethylhexyl Aldehyde, 2-Ethylhexanal, 96%, betaPropylalphaethylacrolein, 2-ETHYL-1-HEXANAL, SCHEMBL15760, 2-EH, (+-)-2-ETHYLHEXANAL, CHEMBL1558074, WLN: VHY4 & 2, (.+-.)-2-ETHYLHEXANAL, CAPROALDEHYDE, ALPHA-ETHYL-, 2-Ethylhexanal, analytical standard, 2-ETHYLHEXYLALDEHYDE [HSDB], NSC42871, Tox21_202095, Tox21_303326, BBL010642, STK801684, AKOS005607756, AT44181, NCGC00091728-01, NCGC00091728-02, NCGC00256965-01, NCGC00259644-01, FE167210, VS-02601, .BETA.-PROPYL-.ALPHA.-ETHYLACROLEIN, DB-041706, E0125, NS00008138, EN300-321440, Q209379 |
|---|---|
| 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 | CCCCCC=O))CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 69.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16637, P16473 |
| Iupac Name | 2-ethylhexanal |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT93, NPT210 |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGYNIFWIKSEESD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.123 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.534 |
| Synonyms | 2-ethylhexanal |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | 2-Ethylhexanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9240329999999997 |
| Inchi | InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCCC(CC)C=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279