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2-(Hydroxymethyl)Tetrahydropyran
CAS: 100-72-1 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-72-1
Molecular Formula:
C6H12O2
Molecular Weight:
116.16000000000001 g/mol
Names and Synonyms:
2-(Hydroxymethyl)Tetrahydropyran
2-Tetrahydropyranylcarbinol
Tetrahydro-2H-pyran-2-methanol
Pyran-2-methanol, tetrahydro-
3,4,5,6-Tetrahydro-2H-pyran-2-methanol
Tetrahydropyran-2-methanol
2H-Pyran-2-methanol, tetrahydro-
Tetrahydro-2H-pyran-2-ylmethanol
NSC 66493
2-(Hydroxymethyl)tetrahydropyran
Oxan-2-ylmethanol
NSC 5221
Tetrahydropyran-2-carbinol
Identifiers:
SMILES:
OCC1CCCCO1
InChI:
InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.16 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 185 °C None | Legacy Database |
| cas-canonical-smile | OCC1OCCCC1 None | Legacy Database |
| cas-density | 1.026 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ROTONRWJLXYJBD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Hydroxymethyl)tetrahydropyran None | Legacy Database |
| LogP | 0.5478000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.16000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.676799999999986 | RDKit |
