Chemical Molecules
Molecule Details
| Molecule ID | MOL95 | ||
| Compound Name | o-Cymene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | o-Cymene |
| Synonym Name | 2-Isopropyltoluene, 527-84-4, o-Cymol, 1-Isopropyl-2-methylbenzene |
| CAS ID | 527-84-4 |
| IUPAC Name | 1-methyl-2-propan-2-ylbenzene |
| Molecular Formula | C10H14 |
| Chemical Safety | flammable |
| External Database ID |
10703 |
| Inchi | InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 |
| INCHI Key | WWRCMNKATXZARA-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1C(C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Natural sources of O-Cymene include Helichrysum taenari, Cymbopogon martinii, and other organisms about which data are known. |
Chemical & Physical Properties
| Molecular Weight | 134.22Â g/mol |
| LogP (Octanol-Water) | 3.4 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 10 |
| Melting Point | -71.5 °C |
| Boiling Point | 178 °C |
| Water Solubility | In water, 23.3 mg/L at 25 °C |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | 1.5 [mmHg] |
| Molecule Density | 0.8766 g/cu cm at 20 °C |
| Molecule Stability | Stable under recommended storage conditions. |
| Kovats retention Index | "Standard Polar: 1276, 1279, 1254, 1266, 1287, 1260, 1276.4, 1274.8, 1274.8, 1272, 1268, 1261, 1291, 1248, 1275, 1275, 1299, 1310, 1310, 1321, 1334, 1298, 1259.5, 1265.9, 1275, 1280 " |
| Physical Description |
Colorless liquid |
Spectra Information
Biological Activities
| Activity Name | insecticidal and repellent activities |
| Molecule Target | |
| Comment |
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| References |
1. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., ... & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic acids research, 49(W1), W5-W14. 2. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109. 3. Yi-Xi Feng, Xu Zhang, Yang Wang, Zhen-Yang Chen, Xin-Xin Lu, Yue-Shen Du, Shu-Shan Du, |