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3,4-Dihydro-2H-Pyran-2-Methanol
CAS: 3749-36-8 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3749-36-8
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999999 g/mol
Names and Synonyms:
3,4-Dihydro-2H-Pyran-2-Methanol
(Rac)-3,4-dihydro-2H-pyran-2-methanol
(3,4-Dihydro-2H-pyran-2-yl)methanol
2-Hydroxymethyl-3,4-dihydro-2H-pyran
NSC 20753
3,4-Dihydro-2-(hydroxymethyl)-2H-pyran
3,4-Dihydro-2H-pyran-2-methanol
2H-Pyran-2-methanol, 3,4-dihydro-
Identifiers:
SMILES:
OCC1CCC=CO1
InChI:
InChI=1S/C6H10O2/c7-5-6-3-1-2-4-8-6/h2,4,6-7H,1,3,5H2
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 | 114.14 g/mol | Legacy Database |
| cas-boiling-point | 90 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | OCC1OC=CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c7-5-6-3-1-2-4-8-6/h2,4,6-7H,1,3,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XMICBFRKICBBKD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,4-Dihydro-2H-pyran-2-methanol None | Legacy Database |
| LogP | 0.6714 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 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 | 30.332799999999988 | RDKit |
