3,5,5-Trimethylhexanal
PubChem CID: 21574
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| Compound Synonyms | 3,5,5-Trimethylhexanal, 5435-64-3, HEXANAL, 3,5,5-TRIMETHYL-, tert-Butylisopentanal, Isononylaldehyde, 3,5,5-Trimethylcapronaldehyde, green hexanal, FEMA No. 3524, 3,5,5-Trimethyl hexanal, Hexanal, 3,5,5-trimethl-, Isonylaldehyde, EINECS 226-603-0, U62H30BXPJ, NSC 21482, BRN 1740882, DTXSID6047107, AI3-22274, HSDB 7626, MFCD00010441, NSC-21482, 3,5,5-Trimethyl n-hexanal, DTXCID4027107, EC 226-603-0, 4-01-00-03362 (Beilstein Handbook Reference), 3,5,5-TRIMETHYLHEXANAL [FHFI], 3,5,5-TRIMETHYLHEXANAL [HSDB], 3,5,5-TRIMETHYL HEXANAL [FCC], (+/-)-3,5,5-TRIMETHYLHEXANAL, 3,5,5-TRIMETHYLHEXANAL, (+/-)-, UNII-U62H30BXPJ, NSC21482, 3,5-Trimethylhexanal, 3.5,5-trimethylhexanal, Hexanal,5,5-trimethyl-, 3,5,5,-trimethylhexanal, 3,5,5-Trimethl-Hexanal, 3,5,5-trimethyl-hexanal, 3,5,5-Trimethylhexanaldehyde, SCHEMBL272791, CHEMBL3185108, FEMA 3524, 3,5,5-Trimethylhexanal, 95%, CHEBI:179602, Tox21_302701, AKOS009157038, 3,5,5-Trimethylhexanal, >=97%, FG, NCGC00256906-01, LS-13704, SY051840, CAS-5435-64-3, NS00009605, T0940, E77184, EN300-6230265, A830120, Q27290734, InChI=1/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H, 226-603-0 |
|---|---|
| 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 | O=CCCCCC)C)C)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethylhexanal |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O |
| Inchi Key | WTPYRCJDOZVZON-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | 3,5,5-Trimethl-hexanal, 3,5,5-Trimethyl-hexanal, 3,5,5-Trimethyl N-hexanal, 3,5,5-Trimethylcapronaldehyde, FEMA 3524, Isononylaldehyde, Isonylaldehyde, Tert-butylisopentanal, 3,5,5-trimethyl-n-hexanal |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | 3,5,5-Trimethylhexanal |
| Kingdom | Organic compounds |
| Exact Mass | 142.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 142.24 |
| 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 |
| Inchi | InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3 |
| Smiles | CC(CC=O)CC(C)(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676