Ketopantolactone

C6H8O3CAS 13031-04-4128.13 g/mol

Open in Covalent MOL file
OOO
EsterKetoneLactone

Properties

Molecular formula
C6H8O3
Molar mass
128.13 g/mol
Exact mass
128.0473 Da
Melting point
60 °C
Boiling point
125–126 °C (at 15 Torr)
logP
0.14Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13031-04-4
SMILES
CC1(C)COC(=O)C1=O
InChIKey
HRTOQFBQOFIFEE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

Weigh it out

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Names and synonyms

14 names · show all
  • 2,3-Furandione, dihydro-4,4-dimethyl-
  • Butyric acid, 4-hydroxy-3,3-dimethyl-2-oxo-, γ-lactone
  • Dihydro-4,4-dimethyl-2,3-furandione
  • 2-Ketopantoyl lactone
  • 4,5-Dihydro-4,4-dimethyl-2,3-furandione
  • Tetrahydro-4,4-dimethyl-2,3-furandione
  • α-Ketopantolactone
  • 3,3-Dimethyl-2-oxo-γ-butyrolactone
  • 4,4-Dimethyltetrahydrofuran-2,3-dione
  • 4,4-Dimethyl-2,3-furandione
  • 2-Oxo-3,3-dimethyl-γ-butyrolactone
  • Dihydro-4,4′-dimethyl-2,3-furandione
  • 4,4-Dimethyldihydrofuran-2,3-dione
  • Keto-pantoyllactone

Work with Ketopantolactone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3,3,3-trifluoro-2-oxopropanoate13081-18-041 % similar Neopentyl glycol dimethacrylate1985-51-939 % similar 2,2-Dimethyltrimethylene carbonate3592-12-934 % similar 2,2,2-Trifluoroethyl methacrylate352-87-434 % similar Hydroxypivalyl hydroxypivalate1115-20-433 % similar Trimethylolpropane trimethacrylate3290-92-433 % similar Diethyl oxalate95-92-133 % similar 2,2,3,3,3-Pentafluoropropyl methacrylate45115-53-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Glycidyl acrylate106-90-1 2,2-Dimethylsuccinic anhydride17347-61-4 2,5-Bis(hydroxymethyl)furan1883-75-6 Adipic anhydride2035-75-8 Sotolon28664-35-9 Ethyl (2E)-4-oxo-2-butenoate2960-66-9 Furaneol3658-77-3 Dihydro-4-methyl-2H-pyran-2,6(3H)-dione4166-53-4

Elsewhere

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