Delta-Nonalactone
PubChem CID: 18698
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| Compound Synonyms | DELTA-NONALACTONE, 3301-94-8, 2H-Pyran-2-one, 6-butyltetrahydro-, 6-Butyltetrahydro-2H-pyran-2-one, 6-butyloxan-2-one, 5-Nonanolide, delta-Nonanolactone, 5-Nonalactone, 5-Hydroxynonanoic acid, lactone, Hydroxynonanoic acid delta-lactone, .delta.-Nonalactone, 5-Butyl-delta-valerolactone, delta-Butyl-delta-valerolactone, FEMA No. 3356, UNII-DMB99B4WCF, DMB99B4WCF, delta-Hydroxypelargonic acid lactone, 5-Hydroxynonanoic acid delta-lactone, Nonan-1,5-olide, 5-Butyl-5-hydroxypentanoic acid lactone, Nonanoic acid, 5-hydroxy-, delta-lactone, EINECS 221-974-5, .delta.-Butylvalerolactone, .DELTA.-NONANOLACTONE, AI3-36027, DELTA-NONALACTONE [FCC], FEMA 3356, DTXSID70863149, (+/-)-DELTA-NONALACTONE, (RS)-.DELTA.-NONALACTONE, 2H-Pyran-2-one, tetrahydro-6-butyl, 6-Butyltetrahydro-2H-pyran-2-one, 9CI, .DELTA.-BUTYL-.DELTA.-VALEROLACTONE, NONANOIC ACID, 5-HYDROXY-, LACTONE, 5-HYDROXYNONANOIC ACID .DELTA.-LACTONE, HYDROXYNONANOIC ACID .DELTA.-LACTONE [FHFI], NONANOIC ACID, 5-HYDROXY-, .DELTA.-LACTONE, beta-Nonalactone, beta -nonalactone, .delta. Nonalactone, MFCD00036500, Nona-1,5-lactone, delta-Pelargonolactone, 5-Butyl-I'-valerolactone, Laquo deltaraquo-nonanolide, laquo deltaRaquo -nonanolide, SCHEMBL918003, 5-Hydroxynonanoic acid lactone, (RS)-DELTA-NONALACTONE, DTXCID40811814, CHEBI:171747, delta-Nonalactone, 98%, FCC, FG, 6-Butyltetrahydro-2H-pyran-2-one #, AKOS015914962, CS-W018000, delta-Nonalactone, natural, 98%, FG, HY-W017284, SB46699, SB46732, AS-62019, DA-59375, SY050146, N0424, NS00013033, D91705, delta-Nonalactone, 5-n-Butyl-delta-valerolactone, Q25323843 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCCCC=O)O6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Lactones |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-butyloxan-2-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Delta valerolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCO1 |
| Inchi Key | PXRBWNLUQYZAAX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2H-Pyran-2-one, tetrahydro-6-butyl, 5-Butyl-5-hydroxypentanoic acid lactone, 5-Butyl-delta-valerolactone, 5-Hydroxynonanoic acid delta-lactone, 5-Hydroxynonanoic acid, lactone, 5-Nonalactone, 5-Nonanolide, 6-Butyltetrahydro-2H-pyran-2-one, 9CI, beta -Nonalactone, delta-Butyl-delta-valerolactone, delta-Hydroxypelargonic acid lactone, delta-Nonalactone, FEMA 3356, Hydroxynonanoic acid delta-lactone, Laquo deltaraquo -nonanolide, Nonanoic acid, 5-hydroxy-, delta-lactone, 6-butyltetrahydro-2H-Pyran-2-one, 9ci, laquo deltaraquo -Nonanolide, 5-Butyl-δ-valerolactone, δ-nonalactone |
| 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-Nonalactone |
| Kingdom | Organic compounds |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| 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 |
| Inchi | InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3 |
| Smiles | CCCCC1CCCC(=O)O1 |
| 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 Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 2. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455