gamma-Valerolactone

Details

• Internal ID: 84124183-2a41-4597-bcc0-e6fe9c75d35c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-methyloxolan-2-one
• SMILES (Canonical): CC1CCC(=O)O1
• SMILES (Isomeric): CC1CCC(=O)O1
• InChI: InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
• InChI Key: GAEKPEKOJKCEMS-UHFFFAOYSA-N
• Popularity: 686 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: 0.60

Synonyms

• 108-29-2
• 4-Pentanolide
• 4-Valerolactone
• 5-methyldihydrofuran-2(3H)-one
• 5-methyloxolan-2-one
• 4-Hydroxypentanoic acid lactone
• gamma-Pentalactone
• 4-Hydroxyvaleric acid lactone
• 2(3H)-Furanone, dihydro-5-methyl-
• 4-Methyl-gamma-butyrolactone
• NSC 33700
• gamma-Methyl-gamma-butyrolactone
• 4-Methyl-4-hydroxybutanoic acid lactone
• DIHYDRO-5-METHYL-2(3H)-FURANONE
• .gamma.-Valerolactone
• 5-Methyltetrahydro-2-furanone
• FEMA No. 3103
• 2(3H)-Furanone, dihydr-5-methyl-
• .gamma.-Methyl-.gamma.-butyrolactone
• gamma-Pentanolactone
• .gamma.-Pentalactone
• Valeric acid, 4-hydroxy-, gamma-lactone
• MFCD00005400
• CHEMBL195593
• 4-Methyl-.gamma.-butyrolactone
• DTXSID0047618
• CHEBI:48569
• 5-Methyldihydro-2(3H)-furanone
• Dihydro-5-methylfuran-2(3H)-one
• O7056XK37X
• NSC-33700
• Valeric acid, 4-hydroxy-, .gamma.-lactone
• Pentanoic acid, 4-hydroxy-, .gamma.-lactone
• Pentanolide-1,4
• gamma-Valeryllactone
• gamma-Valerolakton
• gamma-Valerolakton [Czech]
• CCRIS 3597
• EINECS 203-569-5
• BRN 0080420
• 5-methyltetrahydrofuran-2-one
• y-Valerolactone
• Pentanoic acid, 4-hydroxy-, gamma-lactone
• UNII-O7056XK37X
• AI3-04327
• gamma -Valerolactone
• .gamma.-Valerolakton
• .gamma.-Pentanolactone
• 4-Methyl-g-butyrolactone
• SCHEMBL37255
• Dihydro-5-methyl-2-furanone
• 5-17-09-00024 (Beilstein Handbook Reference)
• 5-methyl-dihydro-furan-2-one
• DTXCID8027618
• Pentanoic acid, .gamma.-lactone
• GAMMA-VALEROLACTONE [FCC]
• (.+/-.)-4-Methylbutyrolactone
• (.+/-.)-.gamma.-Valerolactone
• (RS)-.GAMMA.-PENTALACTONE
• NSC33700
• (3-Amino-pyridin-2-yl)-aceticacid
• 5-Methyldihydro-2(3H)-furanone #
• dihydro-5-methyl-2(3H)-furanone,
• Tox21_302624
• BDBM50168010
• LMFA07040008
• .GAMMA.-VALEROLACTONE [FHFI]
• AKOS005206963
• gamma-Valerolactone,delta-Valerolactone
• CS-W016654
• DS-4944
• HY-W015938
• gamma-Valerolactone, analytical standard
• gamma-Valerolactone, >=99%, FCC, FG
• gamma-Valerolactone, natural, 95%, FG
• NCGC00256671-01
• BP-31066
• CAS-108-29-2
• SY011304
• (+/-)-.GAMMA.-METHYLBUTYROLACTONE
• gamma-Valerolactone, ReagentPlus(R), 99%
• FT-0605160
• FT-0626628
• V0007
• EN300-61318
• 4-HYDROXYPENTANOIC ACID .GAMMA.-LACTONE
• P20539
• A895293
• Q845530
• 2(3H)-Furanone, dihydro-5-methyl-, (.+/-.)-
• gamma-Valerolactone, Vetec(TM) reagent grade, 98%
• J-002085
• F0001-0163
• Z963595138
• 4,5-Dihydro-5-methyl-2(3H)-furanone~4-Hydroxypentanoic acid lactone~gamma-Pentanolactone
• 219630-19-0

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3594	Q16790	Carbonic anhydrase IX	920 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.20%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.35%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.59%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.02%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.02%	99.23%

Plants that contains it

• Coffea arabica
• Mangifera indica
• Vitis vinifera

Cross-Links

• PubChem: 7921
• LOTUS: LTS0055834
• wikiData: Q845530