Registration Dossier
Registration Dossier
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EC number: 216-904-5 | CAS number: 1694-31-1
Endpoint summary
Administrative data
Description of key information
Appearance:
Chemical tert-butyl 3-oxobutanoate physically appaer as a colorless liquid.
Melting point:
Freezing point of chemical tert-butyl 3 -oxobutanoate is determine to be -38 Deg C.
Boiling Point:
Boiling point of tert-butyl 3-oxobutanoate is determine to be 71.5 Deg C at pressure 14.6 hPa.
Density:
Density of chemical tert-butyl 3 -oxobutanoate is determine to be 0.9756 g/cm3 at temperature 20 Deg C.
Particle size distribution:
The study does not need to be conducted because the substance is marketed or used in a non solid or granular form. Chemical tert-butyl 3-oxobutanoate physically appaer as a colorless liquid.
Vapour pressure:
The estimated vapour pressure of tert-butyl 3-oxobutanoate at 25 deg C was 79.32 Pa.
Partition coefficient:
Based on the available data from modelling database,the partition coefficient (log Pow) value of the substancetert-Butyl 3-oxobutanoatewas estimated to be 1.41± 0.33. Based on this value, chemicaltert-Butyl 3-oxobutanoatecan be considered to be hydrophilic in nature.
Water solubility:
Water solubility of chemical tert-butyl 3-oxobutanoate is determine to be 9 g/l at temperature 20°C. From this solubility value it is concluded that tert-butyl 3-oxobutanoate is soluble in water.
Surface tension:
Based on the data from ACD labs, surface tension for tert-butyl 3-oxobutanoate was predicted to be 0.0293 N/m.
Flash point:
Flash point of chemical tert-butyl 3-oxobutanoate is determine to be 60.56 Deg C.
Auto flammability:
Auto flammability of tert-butyl 3 -oxobutanoate is determine to be 390 Deg C.
Flammability:
Chemical tert-butyl 3-oxobutanoate is determine to be flammable at 950 deg C temperature.
Explosiveness:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidizing properties:
End point of Redox Titration for tert-butyl 3-oxobutanoate is 108.3 mg/100g. This value indicate that tert-butyl 3-oxobutanoate is oxidising.
pH:
pH value of chemical tert-butyl 3-oxobutanoate is determine to be 5.7 at 20 °C & at concentration 9 g/L.
Dissociation constant:
Dissociation constant (pKa) of tert-butyl 3-oxobutanoate is determine to be 0.000000000725, 0.000000000720 and 0.00000000072 at 28 deg C temperature.
Viscosity:
Viscosity of chemical N,N-diethyl-3-oxobutyramide is determine to be 12.75 mPa s (dynamic) at 32 deg C temperature.
Additional information
Appearance:
Chemical tert-butyl 3-oxobutanoate physically appaer as a colorless liquid.
From other reliable sources it is concluded that tert-butyl 3 -oxobutanoate physically appear as a oily liquid.
Melting point:
Freezing point of chemical tert-butyl 3 -oxobutanoate is determine to be -38 Deg C.
Boiling Point:
Boiling point of tert-butyl 3-oxobutanoate is determine to be 71.5 Deg C at pressure 14.6 hPa.
From other reliable sources & authoritative databases boiling point of tert-butyl 3 -oxobutanoate is concluded to be 71 Deg C at pressure 13.33 hPa, 85 Deg C at pressure 26.66 hPa, 186.95 Deg C, 72 -73 Deg C at 13 hPa, 106 -108 Deg C at 22 Torr.
Density:
Density of chemical tert-butyl 3 -oxobutanoate is determine to be 0.9756 g/cm3 at temperature 20 Deg C.
From other reliable sources & authoritative database density of chemical tert-butyl 3 -oxobutanoate is concluded to be 0.954 g/cm3 at temperature 20 Deg C, .0.9620 g/cm3 at 25 Deg C, 0.9698 g/cm3 at 25 Deg C, 0.961 g/cm3.
Particle size distribution:
The study does not need to be conducted because the substance is marketed or used in a non solid or granular form. Chemical tert-butyl 3-oxobutanoate physically appaer as a colorless liquid.
Vapour pressure:
Modified Grain method was used to estimate the vapour pressure of tert-butyl 3-oxobutanoate using MPBPVP v1.43 of EPI SUITE.
The estimated vapour pressure of tert-butyl 3-oxobutanoate at 25 deg C was 79.32 Pa.
From other authoritative database estimated vapour pressure of tert-butyl 3 -oxobutanoate at 25 deg C is 99.85 Pa.
Partition coefficient:
Based on the available data in a key study from modelling database,the partition coefficient (log Pow) value of the substance tert-Butyl 3-oxobutanoate was estimated to be 1.41± 0.33.
In a supporting study from modelling database, the partition coefficient (log Pow) value of the substance tert-Butyl 3-oxobutanoate was estimated to be 1.132 ± 0.325 at 25°C.
Additional study from modelling database indicates that the octanol waterpartition coefficient (log Pow) value of the substance tert-Butyl 3-oxobutanoate was estimated to be 1.50 using OPERA V1.02.
Thus, based on the available information, the logPow valueof the test substance tert-Butyl 3-oxobutanoate ranges from 1.132 to 1.5, respectively. On the basis of this value, chemical tert-Butyl 3-oxobutanoate can be considered to behydrophilic in nature.
Water solubility:
Water solubility of chemical tert-butyl 3-oxobutanoate is determine to be 9 g/l at temperature 20°C. From this solubility value it is concluded that tert-butyl 3-oxobutanoate is soluble in water.
Surface tension:
Based on the data from ACD labs, surface tension for tert-butyl 3-oxobutanoate was predicted to be 0.0293 N/m.
Flash point:
Flash point of chemical tert-butyl 3-oxobutanoate is determine to be 60.56 Deg C.
From other reliable sources flash point of chemical tert-butyl 3 -oxobutanoate is determine to be 66 Deg C.
Auto flammability:
Auto flammability of tert-butyl 3 -oxobutanoate is determine to be 390 Deg C.
Flammability:
Chemical tert-butyl 3-oxobutanoate is determine to be flammable at 950 deg C temperature.
Explosiveness:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidizing properties:
End point of Redox Titration for tert-butyl 3-oxobutanoate is 108.3 mg/100g. This value indicate that tert-butyl 3-oxobutanoate is oxidising.
pH:
pH value of chemical tert-butyl 3-oxobutanoate is determine to be 5.7 at 20 °C & at concentration 9 g/L.
From other raliable sources it is concluded that pH value of N,N-diethyl-3 -oxobutyramide is 5.17 at 1 vol % concentration and 27 deg C temperature. This value indicates that N,N-diethyl-3-oxobutyramide is relatively acidic in nature.
Dissociation constant:
Dissociation constant (pKa) of tert-butyl 3-oxobutanoate is determine to be 0.000000000725, 0.000000000720 and 0.00000000072 at 28 deg C temperature.
Viscosity:
Viscosity of chemical N,N-diethyl-3-oxobutyramide is determine to be 12.75 mPa s (dynamic) at 32 deg C temperature.
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