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Molecule
3,4-Xylenol
CAS: 95-65-8 · C8H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-65-8
- Molecular Formula
- C8H10O
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
95-65-8
SMILES
Cc1ccc(O)cc1C
InChI Key
YCOXTKKNXUZSKD-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
Names and Synonyms
- 3,4-Xylenol Systematic Name
- Phenol, 3,4-dimethyl- Synonym
- 3,4-Xylenol Synonym
- 3,4-Dimethylphenol Synonym
- 4,5-Dimethylphenol Synonym
- 4-Hydroxy-1,2-dimethylbenzene Synonym
- 1,3,4-Xylenol Synonym
- 1-Hydroxy-3,4-dimethylbenzene Synonym
- NSC 1549 Synonym
- 3,4-DMP 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 | 0.98 g/cm³ | CAS Common Chemistry |
| 0.983 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,4-Xylenol | CAS Common Chemistry |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCOXTKKNXUZSKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62.5 °C | CAS Common Chemistry |
| Name | 3,4-Dimethylphenol | CAS Common Chemistry |
| 3,4-Xylenol | 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 | 2.0090399999999997 | 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
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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 = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O.
