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O-Cymene
CAS: 527-84-4 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
527-84-4
Molecular Formula:
C10H14
Molecular Mass:
134.22 g/mol
Names and Synonyms:
O-Cymene
Benzene, 1-methyl-2-(1-methylethyl)-
o-Cymene
1-Methyl-2-(1-methylethyl)benzene
o-Cymol
o-Isopropyltoluene
1-Methyl-2-isopropylbenzene
1-Isopropyl-2-methylbenzene
2-Isopropyltoluene
NSC 73976
1-Methyl-2-cumene
α-Cymene
1-Methyl-2-propan-2-ylbenzene
1-Methyl-2-(propan-2-yl)benzene
Identifiers:
SMILES:
Cc1ccccc1C(C)C
InChI:
InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
Key Properties
Boiling Point
178.1 °C
CAS Common Chemistry
Melting Point
-71.5 °C
CAS Common Chemistry
Density
0.88 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 | 134.22 g/mol | CAS Common Chemistry |
| 134.22199999999998 g/mol | RDKit | |
| 134.109550448 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8766 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Cymene | CAS Common Chemistry |
| Boiling Point | 178.1 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=C(C1)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWRCMNKATXZARA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -71.5 °C | CAS Common Chemistry |
| Name | o-Cymene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.118420000000002 | RDKit |
| Molar Refractivity | 45.26800000000003 | RDKit |
