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DL-Pantolactone
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Name

DL-Pantolactone

 EINECS 201-210-7
CAS No. 79-50-5 Density 1.165 g/cm3
PSA 49.83000 LogP -0.06970
Solubility N/A Melting Point 74-78 °C(lit.)
Formula C6H10O3 Boiling Point 224.6 °C at 760 mmHg
Molecular Weight 130.144 Flash Point 99 °C
Transport Information N/A Appearance White needles.
Safety 22-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 79-50-5 (DL-Pantolactone) Hazard Symbols N/A
Synonyms

2(3H)-Furanone,dihydro-3-hydroxy-4,4-dimethyl-, (?à)-;Butyric acid, a,g-dihydroxy-b,b-dimethyl-, g-lactone (4CI);(RS)-Pantolactone;2,4-Dihydroxy-3,3-dimethylbutanoic acid g-lactone;2-Hydroxy-3,3-dimethyl-g-butyrolactone;3-Hydroxy-4,4-dimethyl-2-oxotetrahydrofuran;3-Hydroxydihydro-4,4-dimethyl-2(3H)-furanone;DL-Pantoic acid g-lactone;DL-Pantoyl lactone;Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone;NSC 135788;NSC 5926;a-Hydroxy-b,b-dimethyl-g-butyrolactone;

Article Data 139

DL-Pantolactone Synthetic route

137-08-6, 867-80-1, 6381-62-0, 6381-63-1, 15773-29-2, 64789-49-7, 122484-60-0, 131346-21-9

calcium-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alaninate

A

79-50-5

pantolactone

B

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
With hydrogenchloride In water at 80℃; for 1.75h; Rate constant;A 100%
B 100%
75033-16-8

pantothenic acid sodium salt

A

79-50-5

pantolactone

B

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
With hydrogenchloride In water at 80℃; for 1.25h; Rate constant;A 100%
B 100%
13031-04-4

ketopantolactone

79-50-5

pantolactone

Conditions
ConditionsYield
With hydrogen; Et4N99%
With F6P(1-)*C20H36IrN6P2(1+); hydrogen In water at 80℃; under 15001.5 Torr; for 4h; Catalytic behavior; Reagent/catalyst; Time; Autoclave; Green chemistry;99.9%
With iron(II) triflate; phenanthridine; triiron dodecarbonyl; hydrogen In 1,4-dioxane at 65℃; under 37503.8 Torr; for 24h; Autoclave;91%
773837-37-9

sodium cyanide

597-31-9

2,2-dimethyl-3-hydroxypropionaldehyde

79-50-5

pantolactone

Conditions
ConditionsYield
With sulfuric acid for 3h; pH=9.5; Reflux;98.9%
With sulfuric acid In water at 100℃; for 1h;86.9%
470-29-1

(+-)-2,4-dihydroxy-3,3-dimethyl-butyric acid

79-50-5

pantolactone

Conditions
ConditionsYield
With sulfuric acid at 80 - 85℃; for 3h; Temperature;98.3%
597-31-9

2,2-dimethyl-3-hydroxypropionaldehyde

74-90-8

hydrogen cyanide

79-50-5

pantolactone

Conditions
ConditionsYield
Stage #1: 2,2-dimethyl-3-hydroxypropionaldehyde; hydrogen cyanide In water at 0 - 10℃; for 0.25h;
Stage #2: With sulfuric acid for 1h; Reflux;		93.1%
Verseifung des Reaktionsprodukts mit Salzsaeure;
10232-92-5

(R,S)-2,4-Dihydroxy-3,3-dimethylbutyronitrile

79-50-5

pantolactone

Conditions
ConditionsYield
With sulfuric acid for 6h; Reagent/catalyst; Reflux;92.5%
With ammonium hydroxide; sulfuric acid at 94 - 96℃; under 435.044 Torr; for 2.25h; pH=5.0; Pressure; Temperature; pH-value; Inert atmosphere;
134734-33-1

pantolactone p-nitrobenzoate

79-50-5

pantolactone

Conditions
ConditionsYield
With lithium hydroxide In methanol; water for 0.166667h; Ambient temperature;90%
100618-94-8

N-benzyl-2,4-dihydroxy-3,3-dimethylbutyramide

A

79-50-5

pantolactone

B

1-benzyl-3-hydroxy-4,4-dimethylpyrrolidin-2-one

Conditions
ConditionsYield
With toluene-4-sulfonic acid In diethylene glycol dimethyl ether for 5h; Heating;A 14 % Spectr.
B 69%
924-44-7

glyoxylic acid ethyl ester

78-83-1

2-methyl-propan-1-ol

79-50-5

pantolactone

Conditions
ConditionsYield
Stage #1: glyoxylic acid ethyl ester; 2-methyl-propan-1-ol With N-(2-hydroxyethyl)pyrrolidine-2-carboxamide In toluene; tert-butyl alcohol at 20℃; for 24h;
Stage #2: With [RhCl2(p-cymene)]2; sodium formate In water; toluene; tert-butyl alcohol Reagent/catalyst; Temperature; Inert atmosphere;		62%

DL-Pantolactone Specification

The 2(3H)-Furanone,dihydro-3-hydroxy-4,4-dimethyl-, with CAS registry number 79-50-5, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of 3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one. When use this chemical, do not breathe dust and avoid contact with skin and eyes. The main use of this chemical is for the intermediate of pantothenicacid. What's more, its EINECS is 201-210-7.

Physical properties of 2(3H)-Furanone,dihydro-3-hydroxy-4,4-dimethyl-: (1)ACD/LogP: -0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -0.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.74; (8)ACD/KOC (pH 7.4): 8.74; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 31.09 cm3; (15)Molar Volume: 111.6 cm3; (16)Polarizability: 12.32×10-24cm3; (17)Surface Tension: 38.1 dyne/cm; (18)Density: 1.165 g/cm3; (19)Flash Point: 99 °C; (20)Enthalpy of Vaporization: 53.61 kJ/mol; (21)Boiling Point: 224.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0181 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OCC(C)(C)C1O
(2)InChI: InChI=1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
(3)InChIKey: SERHXTVXHNVDKA-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
(5)Std. InChIKey: SERHXTVXHNVDKA-UHFFFAOYSA-N

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