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1,4,7,10-Tetraoxacyclododecane-2-Methanol
CAS: 75507-26-5 | C9H18O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75507-26-5
Molecular Formula:
C9H18O5
Molecular Mass:
206.24 g/mol
Names and Synonyms:
1,4,7,10-Tetraoxacyclododecane-2-Methanol
1,4,7,10-Tetraoxacyclododecane-2-methanol
Hydroxymethyl-12-crown-4
(1,4,7,10-Tetraoxacyclododecan-2-yl)methyl alcohol
2-(Hydroxymethyl)-12-crown-4
(1,4,7,10-Tetraoxacyclododecan-2-yl)methanol
1,4,7,10-Tetraoxacyclododecan-2-methanol
1,4,7,10-Tetraoxacyclododec-2-ylmethanol
2-Hydroxymethyl-1,4,7,10-tetraoxacyclododecane
Identifiers:
SMILES:
OCC1COCCOCCOCCO1
InChI:
InChI=1S/C9H18O5/c10-7-9-8-13-4-3-11-1-2-12-5-6-14-9/h9-10H,1-8H2
Key Properties
Boiling Point
115 °C @ Press: 0.04 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 | 206.24 g/mol | CAS Common Chemistry |
| 206.23799999999994 g/mol | RDKit | |
| 206.115423676 g/mol | RDKit | |
| Boiling Point | 115 °C @ Press: 0.04 Torr | CAS Common Chemistry |
| 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 |
| LogP | -0.5726999999999993 | RDKit |
| Molar Refractivity | 49.28280000000004 | RDKit |
