delta-Decalactone
PubChem CID: 12810
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| Compound Synonyms | DELTA-DECALACTONE, 705-86-2, 6-Pentyltetrahydro-2H-pyran-2-one, 5-Decanolide, 6-pentyloxan-2-one, 2H-Pyran-2-one, tetrahydro-6-pentyl-, Decan-5-olide, delta-Decanolactone, 5-Decalactone, Decanolide-1,5, Amyl-delta-valerolactone, 5-Pentyl-5-pentanolide, d-decalactone, delta-Decalactone (natural), 5-Hydroxydecanoic acid delta-lactone, FEMA No. 2361, delta-Pentyl-delta-valerolactone, .delta.-Decalactone, Tetrahydro-6-pentyl-2H-pyran-2-one, 5-Amyl-5-hydroxypentanoic acid lactone, (+/-)-5-Decanolide, EINECS 211-889-1, UNII-CNA0S5T234, MFCD00006649, .delta.-Decanolide, 6-pentylvalerolactone, BRN 0117520, CNA0S5T234, Tetrahydro-6-pentylpyran-2-one, .delta.-Decanolactone, DTXSID0044496, CHEBI:87327, AI3-36028, DECALACTONE DELTA, .delta.-Amylvalerolactone, .DELTA.-LACTONE-, (R)-(+)-delta-Decanolactone, DELTA-DECALACTONE [FCC], DTXCID8024496, (RS)-.DELTA.-DECALACTONE, .DELTA.-DECALACTONE [MI], EC 211-889-1, .DELTA.-DECALACTONE [FHFI], 5-17-09-00090 (Beilstein Handbook Reference), (+/-)-.DELTA.-DECALACTONE, (+/-)-delta-Pentyl-delta-valerolactone, (+/-)-6-Pentyltetrahydro-2H-pyran-2-one, Decanoic acid, 5-hydroxy-, .delta.-lactone, FEMA NO. 4611, .DELTA.-DECALACTONE-, CAPRIC ACID, .DELTA.-HYDROXY-, LACTONE, (S)-(-)-DELTA-DECANOLACTONE, Delta Decalactone, delta-decanolide, delta-Caprinolactone, delta-Amylvalerolactone, DELTA-LACTONE-, .DELTA.-LACTONE, delta - DECALACTONE, (r/s)-delta-decalactone, 5-Hydroxydecanoic lactone, (+/-)-delta-decalactone, Amyl-.delta.-valerolactone, , A-Decalactone (Standard), 5-Decanolide, >=98%, (R)-(+)delta-Decalactone, laquo deltaRaquo -decanolide, laquo deltaRaquo -decalactone, SCHEMBL114875, 5-Hydroxydecanoic acid lactone, (RS)-DELTA-DECALACTONE, laquo deltaRaquo -decanolactone, CHEMBL3182189, DELTA-DECALACTONE [INCI], 6-pentyl-tetrahydro-pyran-2-one, FEMA 2361, laquo deltaRaquo -amylvalerolactone, HY-W016979R, Amyl-laquo deltaRaquo -valerolactone, LT laquo deltaRaquo GT -decalactone, Tox21_301878, AC2158, BBL027599, LMFA07040028, STL373782, delta-Decalactone, analytical standard, 6-Pentyltetrahydro-2H-pyran-2-one #, AKOS015914990, 5-Hydroxydecanoic acid .delta.-lactone, CS-W017695, DS-3354, FD03008, HY-W016979, delta-Decalactone, >=98%, FCC, FG, NCGC00255981-01, CAS-705-86-2, SY015319, DB-055433, CAPRIC ACID, DELTA-HYDROXY-, LACTONE, D1416, FEMA NO. 4611, DELTA-DECALACTONE-, NS00009766, 5-Decanolide (laquo deltaRaquo -decalactone), delta-Decalactone, natural, >=98%, FCC, FG, EN300-203358, 5-Hydroxydecanoic acid laquo deltaRaquo -lactone, Decanoic acid, 5-hydroxy-, laquo deltaRaquo -lactone, Q27159530, delta-Decanolactone, (+/-)-delta-Pentyl-delta-valerolactone |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCCCCC=O)O6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Lactones |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Delta valerolactones |
| 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 |
| Iupac Name | 6-pentyloxan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Delta valerolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GHBSPIPJMLAMEP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -2.917 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.622 |
| Synonyms | (+/-)-5-Decanolide, (+/-)-6-Pentyltetrahydro-2H-pyran-2-one, (+/-)-delta-Pentyl-delta-valerolactone, «, delta», -Amylvalerolactone, «, delta», -Decalactone, «, delta», -Decanolactone, «, delta», -Decanolide, <, «, delta», >, -decalactone, 2H-Pyran-2-one, tetrahydro-6-pentyl-, 5-Amyl-5-hydroxypentanoic acid lactone, 5-Decalactone, 5-Decanolide, 5-Decanolide (laquo deltaraquo -decalactone), 5-Hydroxydecanoic acid «, delta», -lactone, 5-Hydroxydecanoic acid delta-lactone, 5-Hydroxydecanoic acid lactone, 5-Hydroxydecanoic acid laquo deltaraquo -lactone, 5-Hydroxydecanoic lactone, 5-Pentyl-5-pentanolide, 5-Pentyl-delta-valerolactone, 6-Pentyltetrahydro-2H-pyran-2-one, Amyl-«, delta», -valerolactone, Amyl-delta-valerolactone, Amyl-laquo deltaraquo -valerolactone, d-Decalactone, Decan-5-olide, Decanoic acid, 5-hydroxy-, «, delta», -lactone, Decanoic acid, 5-hydroxy-, laquo deltaraquo -lactone, Decanolide-1,5, delta-Decalactone, delta-Decanolactone, delta-Pentyl-delta-valerolactone, FEMA 2361, Laquo deltaraquo -amylvalerolactone, Laquo deltaraquo -decalactone, Laquo deltaraquo -decanolactone, Laquo deltaraquo -decanolide, LT laquo deltaraquo gt -decalactone, Tetrahydro-6-pentyl-2H-pyran-2-one, 6-Pentylvalerolactone, delta-Amylvalerolactone, 5-Hydroxydecanoate delta-lactone, 5-Hydroxydecanoate δ-lactone, 5-Hydroxydecanoic acid δ-lactone, Δ-amylvalerolactone, Δ-decalactone, (+/-)-5-decanolide, (+/-)-6-pentyltetrahydro-2H-pyran-2-one, (+/-)-delta-pentyl-delta-valerolactone, D-Decalactone, laquo deltaraquo -Amylvalerolactone, laquo deltaraquo -Decalactone, laquo deltaraquo -Decanolactone, laquo deltaraquo -Decanolide, LT laquo deltaraquo GT -Decalactone, tetrahydro-6-Pentyl-2H-pyran-2-one, 5-Pentyl-δ-valerolactone, decalactone, delta-, decalactone,γ-, delta-decalactone |
| Substituent Name | Delta_valerolactone, Delta valerolactone, Oxane, Saccharide, Carboxylic acid ester, Oxacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | delta-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 | -2.2317624 |
| Inchi | InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 |
| Smiles | CCCCCC1CCCC(=O)O1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Delta valerolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all