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Cas Database |
| Name |
3-Hydroxy-2,2-dimethylpropanal |
EINECS | 209-895-4 |
| CAS No. | 597-31-9 | Density | 0.964g/cm3 |
| PSA | 37.30000 | LogP | 0.20380 |
| Solubility | N/A | Melting Point |
30-33 °C |
| Formula | C5H10 O2 | Boiling Point | 204.4°Cat760mmHg |
| Molecular Weight | 102.133 | Flash Point | 60.3°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Hydracrylaldehyde,2,2-dimethyl- (6CI,7CI,8CI); 2,2-Dimethyl-3-hydroxypropanal;2,2-Dimethyl-3-hydroxypropionaldehyde; 2-(Hydroxymethyl)-2-methylpropanal;2-(Hydroxymethyl)isobutyraldehyde; 3-Hydroxy-2,2-dimethylpropanal;3-Hydroxy-2,2-dimethylpropionaldehyde; 3-Hydroxypivalaldehyde;Hydroxypivalaldehyde; Hydroxypivaldehyde; Pentaaldol; Pentaldol; a,a-Dimethyl-b-hydroxypropionaldehyde |
Article Data | 81 |
3-Hydroxy-2,2-dimethylpropanal Synthetic route
| Conditions | Yield |
|---|---|
| With water; potassium carbonate at 25℃; Aldol Condensation; Cooling with ice; | 92% |
| With triethylamine In water for 3h; Heating; | 91% |
| With sodium hydroxide at 80℃; for 0.516667h; Temperature; Aldol Condensation; | 91.14% |
- 558-30-5
2-methyl-1,2-epoxypropane
- 201230-82-2
carbon monoxide
- 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 2-methyl-1,2-epoxypropane With rhodium (II) octanoate dimer; boron trifluoride at 50℃; for 0.5h; Inert atmosphere; Stage #2: carbon monoxide With hydrogen at 90℃; under 75007.5 Torr; Reagent/catalyst; Temperature; Pressure; | 90.3% |
- 50-00-0
formaldehyd
- 19879-97-1
trimethylsilyl propenyl ether
- 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde
| Conditions | Yield |
|---|---|
| With titanium tetrachloride In dichloromethane at 50℃; | 85% |
- 78-84-2
isobutyraldehyde
A
- 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde
B
- 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate
C
- 5919-84-6
2,2-dimethyl-3-hydroxypropyl 2-methylpropionate
D
- 126-30-7
2,2-Dimethyl-1,3-propanediol
| Conditions | Yield |
|---|---|
| With triethylamine at 65 - 90℃; for 0.666667h; Nitrogen atmosphere; | A 62.4% B 2% C 0.26% D 0.64% |
- 219606-56-1
2-(1,1-dimethyl-2-hydroxyethyl)-1,3-dithiane
- 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde
| Conditions | Yield |
|---|---|
| With acetic acid at 35℃; for 8h; | 42% |
- 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde
| Conditions | Yield |
|---|---|
| With sulfuric acid |
- 151-50-8
potassium cyanide
A
- 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde
B
- 13199-26-3
2,4-dihydroxy-3,3-dimethyl-butyraldehyde
- 103203-99-2, 133094-80-1, 133094-96-9, 134932-06-2, 134932-07-3
3-Deoxy-3,3-di-C-methyl-α-DL-glycero-tetrose
| Conditions | Yield |
|---|---|
| With hydrogen; Pd-BaSO4 1) water, 15 min, pH 7.7 2) pH 1.7; Multistep reaction. Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With cyclohexanone; bis(cyclopentadienyl)dihydrozirconium at 150℃; for 8h; | 66 % Chromat. |
| With sodium nitrate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; silver nitrate In water for 7h; Irradiation; regioselective reaction; |
- 126-30-7
2,2-Dimethyl-1,3-propanediol
A
- 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde
B
- 1185-34-8
2,2-dimethylmalonaldehyde
| Conditions | Yield |
|---|---|
| With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethylsulfoxide-d6 at 23℃; Product distribution; product ratio was determined by 1H NMR; |
3-Hydroxy-2,2-dimethylpropanal Chemical Properties
Molecular Structure of 3-Hydroxy-2,2-dimethylpropanal (CAS NO.597-31-9):
.gif)
IUPAC Name: 3-Hydroxy-2,2-dimethylpropanal
Molecular Formula: C5H10O2
Molecular Weight: 102.13
EINECS: 209-895-4
XLogP3-AA: -0.1
H-Bond Donor: 1
H-Bond Acceptor: 2
Index of Refraction: 1.421
Molar Refractivity: 26.9 cm3
Molar Volume: 105.9 cm3
Surface Tension: 31.9 dyne/cm
Density: 0.964 g/cm3
Flash Point: 60.3 °C
Enthalpy of Vaporization: 51.26 kJ/mol
Boiling Point: 204.4 °C at 760 mmHg
Vapour Pressure: 0.0632 mmHg at 25 °C
Canonical SMILES: CC(C)(CO)C=O
InChI: InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N
3-Hydroxy-2,2-dimethylpropanal Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1600mg/kg (1600mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0533626, |
| mouse | LD50 | oral | 3200mg/kg (3200mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0533626, |
| rat | LD50 | intraperitoneal | 800mg/kg (800mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0533626, |
| rat | LD50 | oral | 3200mg/kg (3200mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0533626, |
3-Hydroxy-2,2-dimethylpropanal Specification
3-Hydroxy-2,2-dimethylpropanal (CAS NO.597-31-9), its Synonyms are 2,2-Dimethyl-3-hydroxypropanal ; 2,2-Dimethyl-beta-hydroxypropionaldehyde ; 2-(Hyroxymethyl)-2-methylpropanal ; 3-Hydroxypivalaldehyde ; Hydracrylaldehyde, 2,2-dimethyl- ; Hydroxypivalaldehyde ; Hydroxypivaldehyde ; Pentaaldol ; Pentaldol ; Propanal, 3-hydroxy-2,2-dimethyl- ; Propionaldehyde, 3-hydroxy-2,2-dimethyl- ; alpha,alpha-Dimethyl-beta-hydroxypropionaldehyde ; Hydracrylaldehyde, 2,2-dimethyl- (6CI,7CI,8CI) ; Propanal, 2,2-dimethyl-3-hydroxy- .
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