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CAS No.: | 2892-62-8 |
---|---|
Name: | Dibutyl squarate |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C12H18O4 |
Molecular Weight: | 226.273 |
Synonyms: | Cyclobutenedione,dibutoxy- (7CI,8CI);1,2-Dibutoxy-1-cyclobutene-3,4-dione;1,2-Dibutoxycyclobutene-3,4-dione;3,4-Dibutoxycyclobut-3-ene-1,2-dione;Dibutylquadratate;NSC 113489;Squaric acid dibutyl ether; |
Density: | 1.08 g/cm3 |
Boiling Point: | 353.2 °C at 760 mmHg |
Flash Point: | 157.2 °C |
Solubility: | insoluble in water |
Appearance: | clear colorless to yellow liquid |
Hazard Symbols: | Xn |
Risk Codes: | 36/37/38-42/43 |
Safety: | 26-27-36/37/39-45 |
PSA: | 52.60000 |
LogP: | 1.98320 |
Tributyl orthoformate
squaric acid
butan-1-ol
3,4-dibutoxy-3-cyclobutene-1,2-dione
Conditions | Yield |
---|---|
for 23.5h; Heating; | 97% |
Conditions | Yield |
---|---|
In benzene Heating; Dean-Stark trap; | 95% |
In benzene for 3h; Heating; | 86% |
for 3h; Reflux; | 74% |
2,3,4,4-tetrachloro-cyclobut-2-en-1-one
butan-1-ol
3,4-dibutoxy-3-cyclobutene-1,2-dione
Conditions | Yield |
---|---|
Heating; | 68% |
Conditions | Yield |
---|---|
In ethanol at 20℃; for 0.333333h; | 100% |
3,4-dibutoxy-3-cyclobutene-1,2-dione
6-ethoxy-N-methyl-2-quinaldinium iodide
C21H23NO4
Conditions | Yield |
---|---|
With triethylamine In butan-1-ol at 25℃; for 12h; | 98% |
Conditions | Yield |
---|---|
In dichloromethane at 0 - 20℃; | 98% |
In dichloromethane at 20℃; |
N-(7-chloroquinolin-4-yl)ethylenediamine
3,4-dibutoxy-3-cyclobutene-1,2-dione
C26H22Cl2N6O2
Conditions | Yield |
---|---|
In methanol for 12h; Reflux; | 97% |
3,4-dibutoxy-3-cyclobutene-1,2-dione
1-[(2'-aminoethylamido)carbonylpentyl α-D-mannopyranosyl(1→2)-4,6-dideoxy-4-formamido-α-D-mannopyranosyl(1→2)-4,6-dideoxy-4-formamido-α-D-mannopyranosyl(1→2)-4,6-dideoxy-4-formamido-α-D-mannopyranosyl(1→2)-4,6-dideoxy-4-formamido-α-D-mannopyranosyl(1→2)-4,6-dideoxy-4-formamido-α-D-mannopyranoside]-2-butoxycyclobutene-3,4-dione
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In ethanol; water at 21℃; pH=8; | 96% |
3,4-dibutoxy-3-cyclobutene-1,2-dione
(R)-1,2,2-trimethylpropylamine
Conditions | Yield |
---|---|
In tetrahydrofuran; ethanol at 20℃; for 65h; Condensation; | 95% |
3,4-dibutoxy-3-cyclobutene-1,2-dione
6-hydroxy-4-methyl-N-methyl-quinaldinium iodide
C20H21NO4
Conditions | Yield |
---|---|
With triethylamine In butan-1-ol at 25℃; for 12h; | 95% |
The IUPAC name of 3-Cyclobutene-1,2-dione,3,4-dibutoxy- is 3,4-dibutoxycyclobut-3-ene-1,2-dione. With the CAS registry number 2892-62-8, it is also named as Squaric acid dibutyl ester. The product's categories are API Intermediates; Cyclobutanes & Cyclobutenes; Simple 4-Membered Ring Compounds. Besides, it is clear colorless to yellow liquid, which should be stored in closed, cool and dry place. In addition, its molecular formula is C12H18O4 and its molecular weight is 226.27.
The other characteristics of 3-Cyclobutene-1,2-dione,3,4-dibutoxy- can be summarized as: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.64; (6)ACD/BCF (pH 7.4): 18.64; (7)ACD/KOC (pH 5.5): 282.51; (8)ACD/KOC (pH 7.4): 282.51; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.477; (13)Molar Refractivity: 58.73 cm3; (14)Molar Volume: 207.8 cm3; (15)Surface Tension: 36.9 dyne/cm; (16)Density: 1.08 g/cm3; (17)Flash Point: 157.2 °C; (18)Enthalpy of Vaporization: 59.81 kJ/mol; (19)Boiling Point: 353.2 °C at 760 mmHg; (20)Vapour Pressure: 3.64E-05 mmHg at 25 °C.
Preparation of this product: this chemical can be prepared by Dihydroxy-cyclobutenedione and Butan-1-ol.
This reaction needs Benzene by heating. The yield is 95 %.
Uses of this product: it can be used to produce Dikalium-1,2-dithioquadratat.
This reaction needs KHS, H2S and Ethanol for 2 hours. The yield is 82 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin that may cause sensitization by inhalation and skin contact. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And please take off immediately all contaminated clothing. Moreover, you should wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1C(\OCCCC)=C(\OCCCC)C1=O
(2)InChI: InChI=1/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
(3)InChIKey: XBRWELTXMQSEIN-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
(5)Std. InChIKey: XBRWELTXMQSEIN-UHFFFAOYSA-N