alpha-Methyl-gamma-butyrolactone

Details

• Internal ID: 7e5bfd89-0199-4e9f-a9ff-4fad5ac61c29
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-methyloxolan-2-one
• SMILES (Canonical): CC1CCOC1=O
• SMILES (Isomeric): CC1CCOC1=O
• InChI: InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3
• InChI Key: QGLBZNZGBLRJGS-UHFFFAOYSA-N
• Popularity: 73 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈O₂
• Molecular Weight: 100.12 g/mol
• Exact Mass: 100.052429494 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.80

Synonyms

• 1679-47-6
• alpha-Methyl-gamma-butyrolactone
• 3-methyloxolan-2-one
• Dihydro-3-methyl-2(3H)-furanone
• 2-Methylbutanolide
• 2(3H)-Furanone, dihydro-3-methyl-
• 2-Methyl-4-butanolide
• alpha-Methylbutyrolactone
• .alpha.-Methylbutyrolactone
• .alpha.-Methyl-.gamma.-butyrolactone
• 4-Hydroxy-2-methylbutyric acid lactone
• 2-methylbutyrolactone
• 4-Hydroxy-2-methylbutanoic acid lactone
• 2-Methyl-.gamma.-butyrolactone
• 3-methyldihydrofuran-2-one
• 4,5-Dihydro-3-methyl-2(3H)-furanone
• 3-Methyldihydro-2(3H)-furanone
• 140H0G0P5W
• MFCD00005396
• NSC-102837
• 2(3H)-Furanone, dihydromethyl-
• 3-methyltetrahydrofuran-2-one
• Gama-Valerolactone
• methyl-butyrolactone
• EINECS 216-846-0
• NSC102837
• a-Methyl-g-butyrolactone
• a-Methyl-?-butyrolactone
• alpha -methylbutyrolactone
• 2-Methyl-gamma-butyrolactone
• 2-methyl-gamma-butyro-lactone
• CHEMBL36365
• SCHEMBL105334
• UNII-140H0G0P5W
• 3-METHYL-2-OXOOXOLANE
• 3-Methyl-dihydro-furan-2-one
• CHEBI:173343
• DTXSID401030919
• alpha -Methyl- gamma -butyrolactone
• (+/-)-2-METHYLBUTYROLACTONE
• AKOS015900293
• alpha-Methyl-gamma-butyrolactone, 98%
• NSC 102837
• alpha -methyl-alpha -methylbutyrolactone
• 2-Methyl-laquo gammaRaquo -butyrolactone
• SY051660
• alpha -methyl-laquo gammaRaquo -butyrolactone
• AM20090007
• CS-0152675
• FT-0622180
• M1100
• EN300-94873
• D70164
• (+/-)-DIHYDRO-3-METHYL-2(3H)-FURANONE
• A882205
• J-010416
• (+/-)-.ALPHA.-METHYL-.GAMMA.-BUTYROLACTONE
• alpha-Methyl-gamma-butyrolactone, purum, >=97.0% (GC)
• METHYL1,2,3,4-TETRA-O-ACETYL-BETA-D-GLUCURONATE
• BUTYRIC ACID, 4-HYDROXY-2-METHYL-, .GAMMA.-LACTONE
• BUTYRIC ACID, .GAMMA.-HYDROXY-.ALPHA.-METHYL-, .GAMMA.-LACTONE

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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.94%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.55%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.70%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.63%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.41%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.21%	86.00%

Plants that contains it

• Coffea arabica
• Lavandula angustifolia subsp. angustifolia

Cross-Links

• PubChem: 98323
• LOTUS: LTS0209923
• wikiData: Q104253294