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Tetrahydro-4-Methylene-2H-Pyran
CAS: 36838-71-8 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36838-71-8
Molecular Formula:
C6H10O
Molecular Mass:
98.15 g/mol
Names and Synonyms:
Tetrahydro-4-Methylene-2H-Pyran
2H-Pyran, tetrahydro-4-methylene-
Pyran, tetrahydro-4-methylene-
Tetrahydro-4-methylene-2H-pyran
4-Methylenetetrahydropyran
Tetrahydro-4-methylenepyran
4-Methylenetetrahydro-2H-pyran
Identifiers:
SMILES:
C=C1CCOCC1
InChI:
InChI=1S/C6H10O/c1-6-2-4-7-5-3-6/h1-5H2
Key Properties
Boiling Point
109 °C
CAS Common Chemistry
Density
0.90 g/cm³
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 | 98.15 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.901 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 109 °C | CAS Common Chemistry |
| Canonical SMILES | O1CCC(=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-6-2-4-7-5-3-6/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSELYKZLLNWRED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydro-4-methylene-2H-pyran | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.353 | RDKit |
| Molar Refractivity | 29.192999999999987 | RDKit |
