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Molecule
2-(Hydroxymethyl)Tetrahydropyran
CAS: 100-72-1 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-72-1
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
100-72-1
SMILES
OCC1CCCCO1
InChI Key
ROTONRWJLXYJBD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
Names and Synonyms
- 2-(Hydroxymethyl)Tetrahydropyran Systematic Name
- 2H-Pyran-2-methanol, tetrahydro- Synonym
- Pyran-2-methanol, tetrahydro- Synonym
- Tetrahydro-2H-pyran-2-methanol Synonym
- Tetrahydropyran-2-methanol Synonym
- 2-(Hydroxymethyl)tetrahydropyran Synonym
- Tetrahydropyran-2-carbinol Synonym
- 2-Tetrahydropyranylcarbinol Synonym
- 3,4,5,6-Tetrahydro-2H-pyran-2-methanol Synonym
- NSC 5221 Synonym
- NSC 66493 Synonym
- Tetrahydro-2H-pyran-2-ylmethanol Synonym
- Oxan-2-ylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.16000000000001 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.026 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1OCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ROTONRWJLXYJBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Hydroxymethyl)tetrahydropyran | 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 | 0.5478000000000001 | RDKit |
| 0.5478 | RDKit | |
| Molar Refractivity | 30.676799999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 116.16 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
