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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 Weight:
134.22199999999998 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.22199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.118420000000002 | RDKit |
| molecular_mass | 134.22 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/O-Cymene None | Legacy Database |
| cas-boiling-point | 178.1 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=C(C1)C)C(C)C None | Legacy Database |
| cas-density | 0.8766 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WWRCMNKATXZARA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -71.5 °C None | Legacy Database |
| cas-name | o-Cymene None | Legacy Database |
| wikipedia-name | o-Cymene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.26800000000003 | RDKit |
