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CAS No.: | 7426-71-3 |
---|---|
Name: | butylidynetrimethanol |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C7H16O3 |
Molecular Weight: | 148.202 |
Synonyms: | Butylidynetrimethanol; |
EINECS: | 231-065-5 |
Density: | 1.084 g/cm3 |
Boiling Point: | 306.8 °C at 760 mmHg |
Flash Point: | 151.2 °C |
PSA: | 60.69000 |
LogP: | -0.25020 |
Conditions | Yield |
---|---|
With sodium hydroxide In acetonitrile at 60 - 80℃; for 1h; | 52% |
With potassium hydroxide In ethanol; water at 50℃; Cooling with ice; | 10% |
(i) NaOH, (ii) nBuOH, (heating); Multistep reaction; | |
With sodium hydroxide In acetonitrile | |
With sodium hydroxide In acetonitrile at 20 - 80℃; for 0.833333h; Inert atmosphere; | 6.6 g |
Conditions | Yield |
---|---|
Irradiation.mit UV-Licht; |
formaldehyd
dibutyl ether
A
2-(hydroxymethyl)-2-propylpropane-1,3-diol
B
2-propyl-propane-1,3-diol
Conditions | Yield |
---|---|
Irradiation.mit UV-Licht; | |
anschliessend Betrahlen der Reaktionsloesung mit UV; |
2-n-propyl-2-hydroxymethyl-propan-1,3-diol triacetate
2-(hydroxymethyl)-2-propylpropane-1,3-diol
Conditions | Yield |
---|---|
With sodium In methanol |
2-(hydroxymethyl)-2-propylpropane-1,3-diol
Conditions | Yield |
---|---|
With water-d2 In dimethylsulfoxide-d6 Glovebox; |
Conditions | Yield |
---|---|
In tetrahydrofuran at 22℃; Inert atmosphere; Sealed tube; | 70.4% |
2-(hydroxymethyl)-2-propylpropane-1,3-diol
3-hydroxymethyl-3-n-propyl oxetane
Conditions | Yield |
---|---|
With potassium carbonate; Diethyl carbonate at 125℃; for 3h; | 38% |
With potassium carbonate; Diethyl carbonate at 125℃; for 6h; Inert atmosphere; | 3.7 g |
2-(hydroxymethyl)-2-propylpropane-1,3-diol
methyl 5-t-butyl-2,3-dimethyl-4-hydroxyphenylacetate
(5-tert-Butyl-4-hydroxy-2,3-dimethyl-phenyl)-acetic acid 2,2-bis-[2-(5-tert-butyl-4-hydroxy-2,3-dimethyl-phenyl)-acetoxymethyl]-pentyl ester
Conditions | Yield |
---|---|
With lithium hydride |
2-(hydroxymethyl)-2-propylpropane-1,3-diol
1-chloro-2,2-bis-chloromethyl-pentane
Conditions | Yield |
---|---|
With pyridine; thionyl chloride |
2-(hydroxymethyl)-2-propylpropane-1,3-diol
4-n-propyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane
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The 1,3-Propanediol,2-(hydroxymethyl)-2-propyl-, with the CAS registry number 7426-71-3, is also known as Butylidynetrimethanol. Its EINECS registry number is 231-065-5. This chemical's molecular formula is C7H16O3 and molecular weight is 148.2001. What's more, both its IUPAC name and systematic name are the same which is 2-(Hydroxymethyl)-2-propylpropane-1,3-diol.
Physical properties about 1,3-Propanediol,2-(hydroxymethyl)-2-propyl- are: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.32; (4)ACD/LogD (pH 7.4): -0.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.92; (8)ACD/KOC (pH 7.4): 15.92; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 39.04 cm3; (15)Molar Volume: 136.6 cm3; (16)Polarizability: 15.48×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.084 g/cm3; (19)Flash Point: 151.2 °C; (20)Enthalpy of Vaporization: 63.48 kJ/mol; (21)Boiling Point: 306.8 °C at 760 mmHg; (22)Vapour Pressure: 6.98E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OCC(CCC)(CO)CO
(2) InChI: InChI=1/C7H16O3/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
(3) InChIKey: SZSSMFVYZRQGIM-UHFFFAOYAE