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Molecule
1,4,7,10-Tetraoxacyclododecane-2-Methanol
CAS: 75507-26-5 · C9H18O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75507-26-5
- Molecular Formula
- C9H18O5
- Molecular Mass
- 206.24 g/mol
Identifiers
CAS Registry Number
75507-26-5
SMILES
OCC1COCCOCCOCCO1
InChI Key
NJIPEIQHUNDGPY-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O5/c10-7-9-8-13-4-3-11-1-2-12-5-6-14-9/h9-10H,1-8H2
Names and Synonyms
- 1,4,7,10-Tetraoxacyclododecane-2-Methanol Systematic Name
- 1,4,7,10-Tetraoxacyclododecane-2-methanol Synonym
- Hydroxymethyl-12-crown-4 Synonym
- (1,4,7,10-Tetraoxacyclododecan-2-yl)methyl alcohol Synonym
- 2-(Hydroxymethyl)-12-crown-4 Synonym
- (1,4,7,10-Tetraoxacyclododecan-2-yl)methanol Synonym
- 1,4,7,10-Tetraoxacyclododecan-2-methanol Synonym
- 1,4,7,10-Tetraoxacyclododec-2-ylmethanol Synonym
- 2-Hydroxymethyl-1,4,7,10-tetraoxacyclododecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.23799999999994 g/mol | RDKit | |
| 206.238 g/mol | RDKit | |
| Canonical SMILES | OCC1OCCOCCOCCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O5/c10-7-9-8-13-4-3-11-1-2-12-5-6-14-9/h9-10H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NJIPEIQHUNDGPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4,7,10-Tetraoxacyclododecane-2-methanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.150000000000006 Ų | RDKit |
| 57.15 Ų | RDKit | |
| LogP | -0.5726999999999993 | RDKit |
| -0.5727 | RDKit | |
| Molar Refractivity | 49.28280000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 206.115423676 g/mol | RDKit |
| Boiling Point | 115 °C @ 0.04 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 206.24 g/mol. Edit any field — others recompute live.
