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Molecule
3,4-Dihydro-2-Methoxy-2H-Pyran
CAS: 4454-05-1 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4454-05-1
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
4454-05-1
SMILES
COC1CCC=CO1
InChI Key
XCYWUZHUTJDTGS-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-7-6-4-2-3-5-8-6/h3,5-6H,2,4H2,1H3
Names and Synonyms
- 3,4-Dihydro-2-Methoxy-2H-Pyran Systematic Name
- 2H-Pyran, 3,4-dihydro-2-methoxy- Synonym
- 3,4-Dihydro-2-methoxy-2H-pyran Synonym
- 2,3-Dihydro-2-methoxy-4H-pyran Synonym
- 2-Methoxy-3,4-dihydro-2H-pyran Synonym
- 2-Methoxy-2,3-dihydro-4H-pyran Synonym
- 2-Methoxy-3,4-dihydropyran Synonym
- 3,4-Dihydro-2-methoxypyran Synonym
- NSC 44974 Synonym
- 2H-2-Methoxy-3,4-dihydropyran 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 | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0013 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 136-138 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=CCCC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-7-6-4-2-3-5-8-6/h3,5-6H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCYWUZHUTJDTGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dihydro-2-methoxy-2H-pyran | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.283 | RDKit |
| 1.4 | chempirical lib | |
| Molar Refractivity | 30.255999999999986 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 |
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
160
140
120
100
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40
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 = 114.14 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
