delta-Nonalactone

Details

• Internal ID: 476d34cf-71ae-4156-94c4-f101629c171d
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 6-butyloxan-2-one
• SMILES (Canonical): CCCCC1CCCC(=O)O1
• SMILES (Isomeric): CCCCC1CCCC(=O)O1
• InChI: InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
• InChI Key: PXRBWNLUQYZAAX-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.22 g/mol
• Exact Mass: 156.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40

Synonyms

• 3301-94-8
• 6-Butyltetrahydro-2H-pyran-2-one
• 6-butyloxan-2-one
• 2H-Pyran-2-one, 6-butyltetrahydro-
• 5-Nonanolide
• delta-Nonanolactone
• 5-Nonalactone
• Hydroxynonanoic acid delta-lactone
• 5-Butyl-delta-valerolactone
• Nonan-1,5-olide
• .delta.-Nonalactone
• delta-Butyl-delta-valerolactone
• FEMA No. 3356
• 5-Hydroxynonanoic acid, lactone
• delta-Hydroxypelargonic acid lactone
• 5-Hydroxynonanoic acid delta-lactone
• .delta.-Butylvalerolactone
• DMB99B4WCF
• 5-Butyl-5-hydroxypentanoic acid lactone
• Nonanoic acid, 5-hydroxy-, delta-lactone
• MFCD00036500
• 2H-Pyran-2-one, tetrahydro-6-butyl
• UNII-DMB99B4WCF
• beta -nonalactone
• EINECS 221-974-5
• .delta. Nonalactone
• delta-Pelargonolactone
• AI3-36027
• 5-Hydroxynonanoicacidlactone
• laquo deltaRaquo -nonanolide
• .DELTA.-NONANOLACTONE
• SCHEMBL918003
• 5-Hydroxynonanoic acid lactone
• DELTA-NONALACTONE [FCC]
• FEMA 3356
• DTXSID70863149
• (RS)-.DELTA.-NONALACTONE
• CHEBI:171747
• (+/-)-DELTA-NONALACTONE
• delta-Nonalactone, 98%, FCC, FG
• 6-Butyltetrahydro-2H-pyran-2-one #
• AKOS015914962
• CS-W018000
• delta-Nonalactone, natural, 98%, FG
• HY-W017284
• SB46699
• SB46732
• 6-Butyltetrahydro-2H-pyran-2-one, 9CI
• AS-62019
• SY050146
• .DELTA.-BUTYL-.DELTA.-VALEROLACTONE
• NONANOIC ACID, 5-HYDROXY-, LACTONE
• FT-0620493
• N0424
• 5-HYDROXYNONANOIC ACID .DELTA.-LACTONE
• D91705
• delta-Nonalactone;5-n-Butyl-delta-valerolactone
• HYDROXYNONANOIC ACID .DELTA.-LACTONE [FHFI]
• J-018980
• NONANOIC ACID, 5-HYDROXY-, .DELTA.-LACTONE
• Q25323843
• 105140-26-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.54%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.51%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	82.29%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.74%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	81.41%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.26%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.60%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.58%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%

Plants that contains it

• Mangifera indica

Cross-Links

• PubChem: 18698
• LOTUS: LTS0045653
• wikiData: Q25323843