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3-Isopropyl-5-Methylphenol
CAS: 3228-03-3 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3228-03-3
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
3-Isopropyl-5-Methylphenol
Phenol, 3-methyl-5-(1-methylethyl)-
m-Cymen-5-ol
m-Cresol, 5-isopropyl-
3-Methyl-5-(1-methylethyl)phenol
3-Methyl-5-isopropylphenol
3-Isopropyl-5-methylphenol
5-Isopropyl-3-methylphenol
5-Isopropyl-m-cresol
3-Methyl-5-(propan-2-yl)phenol
Identifiers:
SMILES:
Cc1cc(O)cc(C(C)C)c1
InChI:
InChI=1S/C10H14O/c1-7(2)9-4-8(3)5-10(11)6-9/h4-7,11H,1-3H3
Key Properties
Boiling Point
128 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
49 °C @ Solvent: Pentane
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 | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Boiling Point | 128 °C @ Press: 19 Torr | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(C=C(C1)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-7(2)9-4-8(3)5-10(11)6-9/h4-7,11H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDUIHRJGDMTBEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C @ Solvent: Pentane | CAS Common Chemistry |
| Name | 3-Isopropyl-5-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.824020000000001 | RDKit |
| Molar Refractivity | 46.932800000000036 | RDKit |
