Ethyl 3-hydroxyhexanoate
PubChem CID: 61293
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| Compound Synonyms | Ethyl 3-hydroxyhexanoate, 2305-25-1, Hexanoic acid, 3-hydroxy-, ethyl ester, Ethyl beta-hydroxycaproate, FEMA No. 3545, Ethyl 3-hydroxycaproate, ethyl 3-hydroxy-hexanoate, 2M3L6B34FF, 3-hydroxy-hexanoic acid ethyl ester, EINECS 218-973-7, MFCD00036604, Ethyl hydroxy-3-hexanoate, WE(2:0/6:0(3OH)), CHEBI:23997, DTXSID10862898, 3-HYDROXYHEXANOIC ACID ETHYL ESTER, ETHYL 3-HYDROXYHEXANOATE [FHFI], (+/-)-ETHYL 3-HYDROXYHEXANOATE, ETHYL 3-HYDROXYHEXANOATE, (+/-)-, CAPROIC ACID, .BETA.-HYDROXY-, ETHYL ESTER, UNII-2M3L6B34FF, ethyl 3-hydroxy hexanoate, SCHEMBL873010, ETHYL-3-HYDROXYHEXANOATE, racemic ethyl 3-hydroxyhexanoate, FEMA 3545, DTXCID30811601, Ethyl (+/-)-3-hydroxyhexanoate, GLXC-25681, BCP24429, LMFA07010516, AKOS009159203, CS-W013272, Ethyl 3-hydroxyhexanoate, >=98%, FG, SY048396, DB-114492, E0788, NS00012411, D70264, EN300-111675, CAPROIC ACID, BETA-HYDROXY-, ETHYL ESTER, Q27109826, 218-973-7 |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCC=O)OCC)))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | Ethyl (±)-3-hydroxyhexanoate is a food flavourant. It is found in alcoholic beverages such as cognac, scotch and whisky, and in citrus, and fruits. |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-hydroxyhexanoate |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O3 |
| Inchi Key | LYRIITRHDCNUHV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-Hydroxyhexanoic acid ethyl ester, Ethyl (±)-3-hydroxyhexanoate, Ethyl 3-hydroxyhexanoate, Ethyl hydroxy-3-hexanoate, FEMA 3545, Ethyl (±)-3-hydroxyhexanoic acid, Ethyl 3-hydroxy-hexanoic acid, 3-hydroxy-ethyl-hexanoate, ethyl 3-hydroxy-hexanoate, ethyl 3-hydroxyhexanoate, ethyl3-hydroxy hexanoate |
| Substituent Name | Fatty acid ester, Beta-hydroxy acid, Fatty acyl, Secondary alcohol, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Ethyl 3-hydroxyhexanoate |
| Kingdom | Organic compounds |
| Exact Mass | 160.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| 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/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3 |
| Smiles | CCCC(CC(=O)OCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta hydroxy acids and derivatives |
| Np Classifier Superclass | Fatty esters |
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