3-Ethyl-4-methylhexane
PubChem CID: 18314
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| Compound Synonyms | 3-ETHYL-4-METHYLHEXANE, Hexane, 3-ethyl-4-methyl-, 3-Methyl-4-ethylhexane, 3074-77-9, 4-Ethyl-3-methylhexane, Hexane, 4-ethyl-3-methyl, DTXSID90871009, Q5652279 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | 3-methyl-4-ethylhexane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-methyl-4-ethylhexane can be found in wild celery, which makes 3-methyl-4-ethylhexane a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethyl-4-methylhexane |
| Nih Violation | False |
| Class | Saturated hydrocarbons |
| Xlogp | 4.5 |
| Superclass | Hydrocarbons |
| Is Pains | False |
| Subclass | Alkanes |
| Molecular Formula | C9H20 |
| Inchi Key | OKCRKWVABWILDR-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-Ethyl-4-methylhexane, 3-Methyl-4-ethylhexane, 4-Ethyl-3-methylhexane, Hexane, 3-ethyl-4-methyl-, Hexane, 4-ethyl-3-methyl |
| Compound Name | 3-Ethyl-4-methylhexane |
| Kingdom | Organic compounds |
| Exact Mass | 128.157 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 128.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 128.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3 |
| Smiles | CCC(C)C(CC)CC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Branched alkanes |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all