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Molecule
3,4-Dihydro-2H-Pyran-2-Methanol
CAS: 3749-36-8 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3749-36-8
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
3749-36-8
SMILES
OCC1CCC=CO1
InChI Key
XMICBFRKICBBKD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c7-5-6-3-1-2-4-8-6/h2,4,6-7H,1,3,5H2
Names and Synonyms
- 3,4-Dihydro-2H-Pyran-2-Methanol Systematic Name
- 2H-Pyran-2-methanol, 3,4-dihydro- Synonym
- 3,4-Dihydro-2H-pyran-2-methanol Synonym
- 3,4-Dihydro-2-(hydroxymethyl)-2H-pyran Synonym
- NSC 20753 Synonym
- 2-Hydroxymethyl-3,4-dihydro-2H-pyran Synonym
- (3,4-Dihydro-2H-pyran-2-yl)methanol Synonym
- (Rac)-3,4-dihydro-2H-pyran-2-methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Canonical SMILES | OCC1OC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c7-5-6-3-1-2-4-8-6/h2,4,6-7H,1,3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XMICBFRKICBBKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dihydro-2H-pyran-2-methanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.6714 | RDKit |
| Molar Refractivity | 30.332799999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
| Boiling Point | 90 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 114.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
