Gamma-Decalactone
PubChem CID: 12813
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| Compound Synonyms | gamma-Decalactone, 706-14-9, gamma-Decanolactone, 4-Decanolide, Decan-4-olide, 5-hexyldihydrofuran-2(3H)-one, 5-hexyloxolan-2-one, 2(3H)-Furanone, 5-hexyldihydro-, .gamma.-Decalactone, 5-Hexyldihydro-2(3H)-furanone, 2-Decalactone, Decanolide-1,4, Decanolactone, 4-Hexyl-4-butanolide, 5-Hexyltetrahydro-2-furanone, gamma-N-Decalactone, gamma-Decalactone (natural), Gamma Decalactone, 2825-92-5, 4-Hexyl-gamma-butyrolactone, .gamma.-Decanolactone, MFCD00005404, FEMA No. 2360, gamma-Hexyl-gamma-butyrolactone, gamma-N-Hexyl-gamma-butyrolactone, 4-Decalactone, .gamma.-Hexylbutyrolactone, UNII-7HLS05KP9O, 4-Hydroxydecanoic acid gamma-lactone, EINECS 211-892-8, NSC 24248, NSC 26510, .gamma.-Decanolide, 4-Hexyl-4-hydroxybutanoic acid lactone, BRN 0117547, DTXSID4022109, AI3-36026, .gamma.-N-Decalactone, DECALACTONE GAMMA, NSC-24248, NSC-26510, 7HLS05KP9O, g-Decalactone, 4-Hexyl-.gamma.-butyrolactone, CHEMBL365740, DTXCID002109, GAMMA-DECALACTONE [FCC], Decanoic acid, .gamma.-lactone, CHEBI:145740, EC 211-892-8, (.+/-.)-.gamma.-Decanolactone, .GAMMA.-DECALACTONE [FHFI], 5-17-09-00093 (Beilstein Handbook Reference), .gamma.-Hexyl-.gamma.-butyrolactone, Hydroxydecanoic acid .gamma.-lactone, .gamma.-N-Hexyl-.gamma.-butyrolactone, 4-Hydroxydecanoic acid, .gamma.-lactone, WLN: T5OVTJ E6, gamma-lactone decanoic acid, Decanoic acid, gamma-lactone, Hydroxydecanoic acid gamma-lactone, Hydroxydecanoic acid, gamma-lactone, 4-Hydroxydecanoic acid, gamma-lactone, gammadecalactone, Decanoic acid, 4-hydroxy-, gamma-lactone, 4-Hydroxydecanoic acid lactone, 2Decalactone, Decan4olide, gamma-Decanolide, gammanDecalactone, ??Decalactone, Decanolide1,4, gamma -Decanolactone, 4Hexylgammabutyrolactone, gamma-Hexylbutyrolactone, 4-n-hexyl-4-hydroxybutanoic acid lactone, starbld0003214, 5Hexyltetrahydro2furanone, 4-n-hexyl-4-butanolide, gammaDecalactone (natural), gamma-Decanolactone, 98%, gamma-n-hexyl butyrolactone, Decanoic acid, gammalactone, Gamma-n-hexyl-butyrolactone, gammaNHexylgammabutyrolactone, 5Hexyldihydro2(3H)furanone, (+/-)-gamma-Decanolactone, Gamma-decalactone (Standard), 5-Hexyl-dihydro-furan-2-one, SCHEMBL113200, GAMMA-DECALACTONE [INCI], Hydroxydecanoic acid gammalactone, HY-N7105R, 4-Hydroxydecanoic acid ?-lactone, 4Hexyl4hydroxybutanoic acid lactone, 4Hydroxydecanoic acid, gammalactone, HY-N7105, NSC24248, NSC26510, xi-5-Hexyldihydro-2(3H)-furanone, Tox21_301095, BBL027521, BDBM50167997, s5375, STL372952, AKOS015905260, CCG-266362, CS-W017696, FD04173, gamma-Decalactone, >=98%, FCC, FG, 5-HEXYLDIHYDRO-2-(3H)-FURANONE, NCGC00248286-01, NCGC00254995-01, CAS-706-14-9, SY015566, VS-08558, Decanoic acid, 4-hydroxy-, .gamma.-lactone, H0233, NS00004009, D70097, gamma-Decalactone, analytical reference material, Q423956, 684-209-8 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCCCC=O)O5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Lactones |
| Description | Xi-5-hexyldihydro-2(3h)-furanone, also known as 4-decanolide or gamma-decanolactone, is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Xi-5-hexyldihydro-2(3h)-furanone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-5-hexyldihydro-2(3h)-furanone can be found in fruits, which makes xi-5-hexyldihydro-2(3h)-furanone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| 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-hexyloxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT208 |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFYYFLINQYPWGJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.037 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.681 |
| Synonyms | (±)-4-n-Hexylbutyrolactone, (±)-gamma-Decalactone, (±)-gamma-Decanolactone, (RS)-gamma-Decalactone, 2-Decalactone, 4-Decanolide, 4-Hexyl-4-butanolide, 4-Hexyl-gamma-butyrolactone, 4-Hydroxydecanoic acid gamma-lactone, 4-Hydroxydecanoic acid lactone, 8CI, 5-Hexyldihydro-2(3H)-furanone, Decanolactone, g-Decalactone, g-Hexylbutyrolactone, gamma-Decalactone, gamma-Decanolactone, gamma-Decanolide, gamma-Hexyl-gamma-butyrolactone, gamma-Hexylbutyrolactone, (+)-gamma-Decalactone, (5R)-5-Hexyldihydro-2(3H)-furanone, (R)-4-Decanolide, (R)-4-Hexyl-gamma-butyrolactone, (R)-4-N-Hexylbutyrolactone, (R)-5-Hexyldihydro-2(3H)-furanone, (R)-gamma-Decalactone, 2(3H)-Furanone, 5-hexyldihydro-, (R)-, 5-Hexyloxolan-2-one, 5-Hexyltetrahydro-2-furanone, Decan-4-olide, gamma-N-Decalactone, gamma-N-Hexyl-gamma-butyrolactone, 4-Hexyl-g-butyrolactone, 4-Hexyl-γ-butyrolactone, 4-Hydroxydecanoate g-lactone, 4-Hydroxydecanoate gamma-lactone, 4-Hydroxydecanoate γ-lactone, 4-Hydroxydecanoic acid g-lactone, 4-Hydroxydecanoic acid γ-lactone, g-Decanolactone, Γ-decanolactone, g-Hexyl-g-butyrolactone, Γ-hexyl-γ-butyrolactone, g-N-Decalactone, Γ-N-decalactone, g-N-Hexyl-g-butyrolactone, Γ-N-hexyl-γ-butyrolactone, gamma-Lactone decanoic acid, a-decalactone, decalactone gamma,, decalactone,gamma-, gamma-decalactone, γ-decalactone |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Gamma-Decalactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| 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 | -2.2791624 |
| Inchi | InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 |
| Smiles | CCCCCCC1CCC(=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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 2. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 9. Outgoing r'ship
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FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 11. Outgoing r'ship
FOUND_INto/from Bupleurum Hamiltonii (Plant) Rel Props:Reference:ISBN:9788185042114 - 12. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1413956 - 14. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698401 - 16. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
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FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644131 - 19. Outgoing r'ship
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FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 24. Outgoing r'ship
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FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 26. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700019 - 27. Outgoing r'ship
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FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200101/02)16:1<47::aid-ffj944>3.0.co;2-l - 29. Outgoing r'ship
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