Ethyl 3-Hydroxybutyrate
PubChem CID: 62572
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| Compound Synonyms | Ethyl 3-hydroxybutyrate, Ethyl 3-hydroxybutanoate, 5405-41-4, Butanoic acid, 3-hydroxy-, ethyl ester, Ethyl beta-hydroxybutyrate, 35608-64-1, Ethyl dl-3-hydroxybutyrate, grape butyrate, Ethyl (R)-(-)-3-hydroxybutyrate, FEMA No. 3428, Butyric acid, 3-hydroxy-, ethyl ester, NSC 8115, Ethyl (1)-3-hydroxybutyrate, NSC 42916, Ethyl 3-hydroxybutyrate (natural), EINECS 226-456-2, EINECS 252-642-8, Ethyl .beta.-hydroxybutyrate, DTXSID6025305, UNII-52008C87PV, AI3-11592, NSC-8115, DL-3-Hydroxy-n-butyrate ethyl ester, NSC-42916, 52008C87PV, (s)-ethyl 3-hydroxybutyrate, (R)-Ethyl 3-hydroxybutyrate, DTXCID105305, CHEBI:87685, FEMA 3428, 3-hydroxybutyric acid ethyl ester, CH3CH(OH)CH2C(O)OC2H5, DL-3-HYDROXY-N-BUTYRIC ACID ETHYL ESTER, 3-hydroxybutanoic acid ethyl ester, Ethyl-dl-.beta.-hydroxy n-butyrate, ETHYL 3-HYDROXYBUTYRATE [FHFI], (+/-)-ETHYL 3-HYDROXYBUTYRATE, ETHYL (+/-)-3-HYDROXYBUTANOATE, Ethyl3-hydroxybutyrate, Butyric acid, .beta.-hydroxy-, ethyl ester, dl-.beta.-Hydroxy-n-butyric acid ethyl ester, (+/-)-3-HYDROXYBUTANOIC ACID ETHYL ESTER, Butanoic acid, 3-hydroxy-, ethyl ester, (.+/-.)-, (S)-3-hydroxybutyric acid ethyl ester, MFCD00004545, Ethyl b-hydroxybutyrate, Ethyl I2-hydroxybutyrate, ethyl 3-hydroxy-n-butyrate, Ethyl b-hydroxybutyric acid, Ethyl 3-hydroxybutanoate #, Ethyl 3-hydroxybutyric acid, Ethyl I2-hydroxybutyric acid, SCHEMBL76382, Ethyl beta-hydroxybutyric acid, ETHYL-3-HYDROXYBUTYRATE, Racemic ethyl 3-hydroxybutyrate, Ethyl (+/-)-3-hydroxybutyrate, Ethyl-dl-beta-hydroxy n-butyrate, NSC8115, Ethyl 3-hydroxybutyrate, >=98%, 3-hydroxy-butyric acid ethyl ester, Ethyl 3-hydroxybutyrate (Standard), HY-W012701R, NSC42916, (R)-(-)-ethyl 3-hydroxybutanoate, EINECS 260-393-1, Ethyl (A+-)-3-hydroxybutyric acid, Tox21_303950, Ethyl 3-hydroxybutyrate, natural, FG, AKOS009157139, DL-3-Hydroxybutyric Acid Ethyl Ester, (+-)-ETHYL 3-HYDROXYBUTYRATE, AB88672, CS-W013417, Ethyl 3-hydroxybutyrate, >=97%, FG, HY-W012701, SB45075, ETHYL (+-)-3-HYDROXYBUTANOATE, NCGC00357184-01, (.+-.)-ETHYL 3-HYDROXYBUTYRATE, Butyric acid, beta-hydroxy-, ethyl ester, DS-15292, SY017544, SY017547, CAS-5405-41-4, dl-beta-Hydroxy-n-butyric acid ethyl ester, ETHYL (.+-.)-3-HYDROXYBUTANOATE, DB-011716, DB-264963, Ethyl 3-hydroxybutyrate, analytical standard, H0230, NS00012409, D70263, EN300-123226, (+-)-3-HYDROXYBUTANOIC ACID ETHYL ESTER, Butanoic acid, 3-hydroxy-, ethyl ester, (+/-)-, (.+-.)-3-HYDROXYBUTANOIC ACID ETHYL ESTER, Q27159827, 226-456-2 |
|---|---|
| Ghose Rule | False |
| 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 | CCOC=O)CCO)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-hydroxybutanoate |
| Prediction Hob | 1.0 |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMSUIQOIVADKIM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Ethyl (±)-3-hydroxybutyrate, Ethyl 3-hydroxybutyrate, FEMA 3428, Ethyl beta-hydroxybutyrate, Ethyl b-hydroxybutyrate, Ethyl b-hydroxybutyric acid, Ethyl beta-hydroxybutyric acid, Ethyl β-hydroxybutyrate, Ethyl β-hydroxybutyric acid, Ethyl (±)-3-hydroxybutyric acid, Ethyl 3-hydroxybutyric acid, (S)-Ethyl 3-hydroxybutyrate, (R)-Ethyl 3-hydroxybutyrate, ethyl 3-hydroxybutanoate, ethyl 3-hydroxybutyrate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Ethyl 3-Hydroxybutyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 132.16 |
| 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 | -0.5024858 |
| Inchi | InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 |
| Smiles | CCOC(=O)CC(C)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 |
- 1. Outgoing r'ship
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FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1931 - 4. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603 - 5. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 6. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 7. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095 - 8. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812 - 9. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608 - 10. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 11. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269 - 12. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all