4-Hexanolide
PubChem CID: 12756
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| Compound Synonyms | gamma-Caprolactone, 695-06-7, gamma-Hexalactone, gamma-Hexanolactone, 4-Hexanolide, 6-Caprolactone, 5-Ethyldihydrofuran-2(3H)-one, 5-ethyloxolan-2-one, Tonkalide, Toukalide, 2(3H)-Furanone, 5-ethyldihydro-, Hexanolide-1,4, Hexan-4-olide, 4-Ethyl-4-butanolide, 4-Hydroxyhexanoic acid lactone, gamma-Ethylbutyrolactone, 5-Ethyltetrahydro-2-furanone, .gamma.-Caprolactone, gamma-Ethyl-n-butyrolactone, 5-ETHYLDIHYDRO-2(3H)-FURANONE, .gamma.-Hexalactone, FEMA No. 2556, .gamma.-Ethylbutyrolactone, NSC 24255, Frutinal, NSC 134769, Dihydro-5-ethyl-2(3H)-furanone, .gamma.-Ethyl-.gamma.-butyrolactone, EINECS 211-778-8, MFCD00005401, 4-Ethyl-4-hydroxybutanoic acid lactone, BRN 0107260, gamma-Ethyl-gamma-butyrolactone, J16NAT1G41, .gamma.-Hexanolactone, DTXSID8041298, CHEBI:85235, Hexanoic acid, 4-hydroxy-, gamma-lactone, AI3-36655, NSC-24255, NSC-134769, (R)-5-Ethyldihydrofuran-2(3H)-one, .GAMMA.-CAPROLACTONE-, g-Hexalactone, CHEMBL192458, GAMMA-HEXALACTONE [FCC], DTXCID6021298, .GAMMA.-HEXALACTONE [FHFI], 5-17-09-00040 (Beilstein Handbook Reference), (+/-)-.GAMMA.-HEXALACTONE, (+/-)-4-ETHYLBUTYROLACTONE, 63357-95-9, (+/-)-.GAMMA.-ETHYL-.GAMMA.-BUTYROLACTONE, Hexanoic acid, .gamma.-lactone, UNII-J16NAT1G41, 6caprolactone, gammaHexalactone, -Hexalactone, gammacaprolactone, Hexan4olide, gammaHexanolactone, 4-Ethylbutanolide, 4Ethyl4butanolide, hexa-4-olide, Hexanolide1,4, 4-Hydroxyhexanoate, gamma -Caprolactone, 4-hydroxy-Hexanoate, gammaEthylbutyrolactone, gammaEthylnbutyrolactone, starbld0016506, .GAMMA.-LACTONE, 5Ethyltetrahydro2furanone, gamma-Caprolactone, 98%, GAMMA-CAPROLACTONE-, , A-Hexalactone (Standard), 5Ethyldihydro2(3H)furanone, SCHEMBL36360, 4Hydroxyhexanoic acid lactone, .gamma.-Ethyl-n-butyrolactone, 5-Ethyl-dihydro-furan-2-one, 2(3H)Furanone, 5ethyldihydro, 4-hydroxy-Hexanoic acid lactone, GAMMA-CAPROLACTONE [INCI], (+/-)-GAMMA-HEXALACTONE, 4Ethyl4hydroxybutanoic acid lactone, 5-Ethyldihydro-2(3H)-furanone #, HY-W015892R, NSC24255, Hexanoic acid, 4-hydroxy-, lactone, Tox21_300875, AC2069, BDBM50167994, LMFA07040010, NSC134769, s6265, 4-ethylbutanolide (gamma-hexalactone), 4-hydroxy-Hexanoic acid gamma-lactone, gamma-Hexalactone, analytical standard, Hexanoic acid, 4hydroxy, gammalactone, AKOS015908187, CS-W016608, DS-6470, gamma-Hexalactone, natural, 97%, FG, HY-W015892, SB47678, gamma-Hexalactone, >=98%, FCC, FG, NCGC00248198-01, NCGC00254779-01, CAS-695-06-7, SY015382, 2(3H)-Furanone, 5-ethyldihydro-, (R)-, DB-055288, DS-016225, H0514, Hexanoic acid, 4-hydroxy-, .gamma.-lactone, NS00012560, (+/-)-GAMMA-ETHYL-GAMMA-BUTYROLACTONE, EN300-156820, gamma-Caprolactone, Vetec(TM) reagent grade, 98%, gamma-Ethyl-gamma-butyrolactone, gamma-Caprolactone, Q27158424, Z1255423463 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCC=O)O5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Lactones |
| Description | Constituent of fruits, e.g. apple, raspberry, strawberry, wine grapes, quince etcand is) also present in French fried potato, wheat bread, crispbread, butter, red or white wine and cooked beef. xi-5-Ethyldihydro-2(3H)-furanone is found in many foods, some of which are animal foods, fruits, pomes, and potato. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177 |
| Iupac Name | 5-ethyloxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT208 |
| Xlogp | 0.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBFHTYHTHYHCDJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.29 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.896 |
| Synonyms | 4-Ethyl-4-butanolide, 4-Hexanolide, 4-Hydroxyhexanoic acid lactone, 5-Ethyltetrahydro-2-furanone, 6-Caprolactone, Dihydro-5-ethyl-2(3H)-furanone, gamma-Ethyl-N-butyrolactone, gamma-Ethylbutyrolactone, gamma-Hexanolactone, 4-Hydroxyhexanoate lactone, g-Ethyl-N-butyrolactone, Γ-ethyl-N-butyrolactone, g-Ethylbutyrolactone, Γ-ethylbutyrolactone, g-Hexanolactone, Γ-hexanolactone, g-Caprolactone, Γ-caprolactone, 4-Ethylbutanolide (gamma-hexalactone), 4-Hydroxy-hexanoate, 4-Hydroxy-hexanoic acid, 4-Hydroxy-hexanoic acid gamma-lactone, 4-Hydroxy-hexanoic acid lactone, 4-Hydroxyhexanoate, 4-Hydroxyhexanoic acid, 5-Ethyldihydro-2(3H)-furanone, 5-Ethyldihydrofuran-2(3H)-one, gamma-Ethyl-gamma-butyrolactone, gamma-Hexalactone, Hexa-4-olide, Hexanolide-1,4, Tonkalide, Toukalide, 5-ethyldihydro-2(3h)-furanone (γ-caprolactone), gamma-hexalactone, hexalactone, gamma, y•hexalactone, γ-caprolactone |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 4-Hexanolide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.9478927999999998 |
| Inchi | InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 |
| Smiles | CCC1CCC(=O)O1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9788172362140 - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:ISBN:9788185042084