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2-Hydroxymethyl-15-Crown-5
CAS: 75507-25-4 | C11H22O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75507-25-4
Molecular Formula:
C11H22O6
Molecular Mass:
250.29 g/mol
Names and Synonyms:
2-Hydroxymethyl-15-Crown-5
1,4,7,10,13-Pentaoxacyclopentadecane-2-methanol
2-Hydroxymethyl-15-crown-5
1,4,7,10,13-Pentaoxacyclopentadecan-2-ylmethanol
1,4,7,10,13-Pentaoxacyclopentadec-2-ylmethanol
Identifiers:
SMILES:
OCC1COCCOCCOCCOCCO1
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
Key Properties
Boiling Point
113 °C @ Press: 0.01 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.29 g/mol | CAS Common Chemistry |
| 250.2909999999999 g/mol | RDKit | |
| 250.141638424 g/mol | RDKit | |
| Boiling Point | 113 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OCCOCCOCCOCCOC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YHIQMMGCRYKJLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydroxymethyl-15-crown-5 | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.38000000000001 Ų | RDKit |
| LogP | -0.556099999999998 | RDKit |
| Molar Refractivity | 60.101800000000054 | RDKit |
