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Chemical Molecules
Molecule Details
| Molecule ID | MOL40 | ||
| Compound Name | m-Cymene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | m-Cymene |
| Synonym Name | 1-Isopropyl-3-methylbenzene, 3-Isopropyltoluene, m-Isopropyltoluene" |
| CAS ID | 535-77-3 |
| IUPAC Name | 1-methyl-3-propan-2-ylbenzene |
| Molecular Formula | C10H14 |
| Chemical Safety | Flammable |
| External Database ID |
10812 |
| Inchi | InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3 |
| INCHI Key | XCYJPXQACVEIOS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=CC=C1)C(C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Monoterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
m-Cymene belongs to the category of aromatic hydrocarbons in organic chemistry. Its molecular arrangement features a benzene ring with a methyl group and an isopropyl group attached in a meta position. This substance is a colorless, flammable liquid that exhibits minimal solubility in water while readily dissolving in organic solvents. |
Chemical & Physical Properties
| Molecular Weight | 134.22 g/mol |
| LogP (Octanol-Water) | 3.946 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 10 |
| Melting Point | -63.8 °C |
| Boiling Point | 175 °C |
| Water Solubility | In water, 42.5 mg/L at 25 °C |
| Henry's Law Constant | 7.15X10-3 atm-cu m/mole |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | 1.72 [mmHg] |
| Molecule Density | 0.8610 g/cu cm at 20 °C |
| Molecule Stability | |
| Kovats retention Index | Standard polar: 1264, 1263, 1276, 1279, 1258, 1267, 1267, 1270, 1266.5, 1260.4, 1244.3, 1282, 1278, 1278, 1250, 1261, 1261, 1269, 1271, 1278, 1275, 1247, 1269, 1277, 1279, 1290, 1302, 1313, 1278, 1278, 1244, 1259, 1271, 1232, 1248 |
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Spectra Information
Biological Activities
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