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Cas Database |
| Name |
Sulfuricacid, monobutyl ester |
EINECS | N/A |
| CAS No. | 15507-13-8 | Density | 1.29 g/cm3 |
| PSA | 71.98000 | LogP | 1.68670 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C4H10O4S | Boiling Point | 97.4 °C(Press: 3 Torr) |
| Molecular Weight | 154.187 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Butylsulfate (6CI,7CI);Butyl hydrogen sulfate;Monobutylsulfate;n-Butyl sulfate; |
Article Data | 19 |
Sulfuricacid, monobutyl ester Synthetic route
- 625-22-9
sulfuric acid dibutyl ester
- 15507-13-8
Sulfuric acid monobutyl ester
| Conditions | Yield |
|---|---|
| With sulfuric acid |
- 71-36-3
butan-1-ol
- 15507-13-8
Sulfuric acid monobutyl ester
| Conditions | Yield |
|---|---|
| With sulfuric acid In 1,2-dichloro-ethane at 25℃; Thermodynamic data; ΔH(formation of product); | |
| With chlorosulfonic acid In 1,2-dichloro-ethane at 25℃; Thermodynamic data; ΔH(formation of product); | |
| With propylene glycol; human adrenal hydroxysteroid sulfotransferase (EC 2.8.2.2); PAPS for 0.166667h; Kinetics; Km; |
- 3182-75-0
butyl-nitro-amine
- 15507-13-8
Sulfuric acid monobutyl ester
| Conditions | Yield |
|---|---|
| With sulfuric acid at 25 - 85℃; Kinetics; Mechanism; Thermodynamic data; ΔH(excit.), -ΔS(excit.); |
| Conditions | Yield |
|---|---|
| at 25℃; Equilibrium constant; |
- 71-36-3
butan-1-ol
- 15507-13-8
Sulfuric acid monobutyl ester
| Conditions | Yield |
|---|---|
| bei laengerem Erhitzen auf dem Wasserbad; |
| Conditions | Yield |
|---|---|
| at 25℃; Equilibrium constant; |
| Conditions | Yield |
|---|---|
| In 1,4-dioxane at 15 - 20℃; for 2h; Addition; | 90% |
| Conditions | Yield |
|---|---|
| die alkal.Loesung des Natriumsalzes; |
| Conditions | Yield |
|---|---|
| under 120 Torr; |
Sulfuricacid, monobutyl ester Specification
The Sulfuricacid, monobutyl ester, with the CAS registry number 15507-13-8, is also known as Monobutylsulfate. This chemical's molecular formula is C4H10O4S and molecular weight is 154.18. What's more, its IUPAC name is butyl hydrogen sulfate.
Physical properties of Sulfuricacid, monobutyl ester are: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.36; (4)ACD/LogD (pH 7.4): -2.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 60.98 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 32.65 cm3; (15)Molar Volume: 119.4 cm3; (16)Polarizability: 12.94×10-24cm3; (17)Surface Tension: 45.8 dyne/cm; (18)Density: 1.29 g/cm3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCOS(=O)(=O)O
(2)InChI: InChI=1S/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)
(3)InChIKey: ZTHQBROSBNNGPU-UHFFFAOYSA-N
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