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Molecule
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
Identifiers
CAS Registry Number
75507-25-4
SMILES
OCC1COCCOCCOCCOCCO1
InChI Key
YHIQMMGCRYKJLB-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Hydroxymethyl-15-Crown-5 Systematic Name
- 1,4,7,10,13-Pentaoxacyclopentadecane-2-methanol Synonym
- 2-Hydroxymethyl-15-crown-5 Synonym
- 1,4,7,10,13-Pentaoxacyclopentadecan-2-ylmethanol Synonym
- 1,4,7,10,13-Pentaoxacyclopentadec-2-ylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.29 g/mol | CAS Common Chemistry |
| 250.2909999999999 g/mol | RDKit | |
| 250.291 g/mol | RDKit | |
| 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 |
| 66.38 Ų | RDKit | |
| LogP | -0.556099999999998 | RDKit |
| -0.5561 | RDKit | |
| Molar Refractivity | 60.101800000000054 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 250.141638424 g/mol | RDKit |
| Boiling Point | 113 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 250.29 g/mol. Edit any field — others recompute live.
