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Molecule
2,6-Xylenol
CAS: 576-26-1 · C8H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 576-26-1
- Molecular Formula
- C8H10O
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
576-26-1
SMILES
Cc1cccc(C)c1O
InChI Key
NXXYKOUNUYWIHA-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
Names and Synonyms
- 2,6-Xylenol Systematic Name
- Phenol, 2,6-dimethyl- Synonym
- 2,6-Xylenol Synonym
- 2,6-Dimethylphenol Synonym
- 1-Hydroxy-2,6-dimethylbenzene Synonym
- NSC 2123 Synonym
- D 104339 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999999 g/mol | RDKit | |
| 122.167 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.13 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Xylenol | CAS Common Chemistry |
| Boiling Point | 201 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXXYKOUNUYWIHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.7 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.00904 | RDKit |
| 2.009 | RDKit | |
| Molar Refractivity | 37.5808 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 122.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.17 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O.
