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CAS No.: | 75507-25-4 |
---|---|
Name: | 2-HYDROXYMETHYL-15-CROWN-5 |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C11H22O6 |
Molecular Weight: | 250.292 |
Synonyms: | 2-Hydroxymethyl-15-crown-5; |
EINECS: | 278-222-4 |
Density: | 1.175 g/mL at 25 °C(lit.) |
Boiling Point: | 401.1 °C at 760 mmHg |
Flash Point: | 196.4 °C |
Solubility: | Soluble in water(58 g/L) (25°C). |
Appearance: | colorless liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 66.38000 |
LogP: | -0.55610 |
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The 1,4,7,10,13-Pentaoxacyclopentadecane-2-methanol with CAS registry number of 75507-25-4 is also called 2-Hydroxymethyl-15-crown-5. It is clear colorless to almost colorless liquid, which belongs to categories of Crown Ethers; Functional Materials; Macrocycles for Host-Guest Chemistry. Its IUPAC name is [(2R)-1,4,7,10,13-pentaoxacyclopentadec-2-yl]methanol, and its EINECS is 278-222-4.
Physical properties about this chemical are: (1) ACD/LogP: -1.09; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD(pH 5.5): -1.09; (4) ACD/LogD(pH 7.4): -1.09; (5) ACD/BCF(pH 5.5): 1; (6) ACD/BCF(pH 7.4): 1; (7) ACD/KOC(pH 5.5): 6.06; (8) ACD/KOC(pH 7.4): 6.06; (9) #H bond acceptors: 6; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 55.38 Å2; (13) Index of Refraction: 1.417; (14) Molar Refractivity: 60.37 cm3; (15) Molar Volume: 239.8 cm3; (16) Polarizability: 23.93×10-24cm3; (17) Surface Tension: 35.2 dyne/cm; (18) Density: 1.043 g/cm3; (19) Flash Point: 196.4 °C; (20) Enthalpy of Vaporization: 75.36 kJ/mol; (21) Boiling Point: 401.1 °C at 760 mmHg; (22) Vapour Pressure: 4.23E-08 mmHg at 25°C; (23) XLogP3-AA: -1.4; (24) Rotatable Bond Count: 1; (25) Exact Mass: 250.141638; (26) MonoIsotopic Mass: 250.141638; (27) Topological Polar Surface Area: 66.4; (28) Heavy Atom Count: 17; (29) Complexity: 166.
Preparation of 1,4,7,10,13-Pentaoxacyclopentadecane-2-methanol: this chemical is prepared by reaction of 1-allyloxymethyl-3,6,9,12,15-pentaoxacyclopentadecane.
This reaction needs reagent 70percent HClO4, catalyst 5percent Pd/C and solvent aq. ethanol at temperature of 80 °C. The reaction time is 24 hours. The yield is 80%.
Uses of 1,4,7,10,13-Pentaoxacyclopentadecane-2-methanol: It is used to produce other chemicals. For example, it is used to produce 2-chlorosulfonyl-benzoic acid 1,4,7,10,13pentaoxa-cyclopentadec-2-ylmethyl ester.
The reaction condition is heating, and the yield is 37%.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. And it is harmful if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1COCCOCC(OCCOCCO1)CO;
(2)Isomeric SMILES: C1COCCOC[C@H](OCCOCCO1)CO;
(3)InChI: InChI=1S/C11H22O6/c12-9-11-10-16-6-5-14-2-1-13-3-4-15-7-8-17-11/h11-12H,1-10H2/t11-/m1/s1;
(4)InChIKey: YHIQMMGCRYKJLB-LLVKDONJSA-N.