Chemical Molecules
Molecule Details
| Molecule ID | MOL74 | ||
| Compound Name | Copaene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
|
Primary Details
| Compound Name | Copaene |
| Synonym Name | ALPHA-COPAENE |
| CAS ID | 138874-68-7 |
| IUPAC Name | 1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene |
| Molecular Formula | C15H24 |
| Chemical Safety | Irritant, flammable, health hazard |
| External Database ID |
19725 |
| Inchi | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3 |
| INCHI Key | VLXDPFLIRFYIME-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC2C3C1C2(CCC3C(C)C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | sesquiterpenoid |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Copaene, specifically α-copaene, serves as the conventional chemical designation for a liquid hydrocarbon with an oily consistency, present in various essential oil-producing plants. This nomenclature is derived from the resin-generating tropical copaiba tree, Copaifera langsdorffii, where the compound was initially identified in 1914. The structural elucidation, encompassing chirality, was accomplished in 1963. Subsequently, the isomer featuring a double bond along with an exocyclic methylene group, known as β-copaene, was initially documented in 1967 |
Chemical & Physical Properties
| Molecular Weight | 204.35 g/mol |
| LogP (Octanol-Water) | 4.844 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| Melting Point | |
| Boiling Point | |
| Water Solubility | |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | |
| Molecule Stability | |
| Kovats retention Index | Standard polar:1470, 1470, 1493, 1502, 1486, 1466, 1473, 1471, 1496, 1475, 1489, 1493, 1483, 1488, 1482, 1492, 1477, 1489, 1489, 1472, 1487, 1483, 1488, 1481, 1485, 1478, 1473, 1492, 1496, 1462, 1487, 1472, 1472, 1480, 1517, 1489, 1487, 1521, 1521, 1522, 1535, 1482, 1462, 1454, 1482, 1491, 1488, 1488, 1488, 1465, 1521, 1521, 1487, 1478, 1479, 1457, 1466, 1471, 1489, 1492, 1491, 1492, 1510, 1473, 1476, 1488, 1488, 1494, 1492, 1529, 1457, 1469, 1466, 1476, 1482, 1488, 1493, 1493, 1493, 1519, 1500, 1475, 1451, 1493, 1493, 1479, 1476, 1479, 1489, 1519, 1499, 1480, 1493, 1493, 1493, 1493, 1519, 1496, 1536, 1493, 1493, 1489, 1481, 1528, 1502, 1527, 1490, 1488, 1491, 1475, 1488, 1536, 1487, 1467, 1509, 1496, 1513, 1475, 1477, 1500, 1477, 1492, 1495, 1485, 1485, 1492, 1488, 1489, 1501, 1474, 1476, 1477, 1460, 1475, 1478, 1533, 1491, 1537, 1520, 1522, 1522, 1497, 1497, 1488, 1495, 1497, 1497, 1489, 1499, 1509, 1498, 1470, 1490, 1478, 1497, 1497, 1497, 1494, 1491, 1497, 1525, 1536, 1470, 1497, 1497, 1498, 1471, 1496, 1497, 1481, 1491, 1515, 1497, 1497, 1483, 1473, 1497, 1490, 1493, 1523, 1485, 1495, 1491, 1502, 1484, 1495, 1497, 1500, 1470, 1476, 1497, 1497, 1497, 1520, 1488, 1485, 1487, 1524, 1497, 1459, 1488, 1454, 1489, 1497, 1482, 1488, 1450, 1493, 1493, 1473, 1497, 1497, 1497, 1497, 1497, 1496, 1482, 1470, 1497, 1497, 1470, 1452, 1518, 1483, 1454, 1482, 1466, 1466, 1534, 1480, 1487, 1487, 1519, 1497, 1470, 1497, 1497, 1484, 1495, 1497, 1479, 1492, 1497, 1497, 1497, 1471, 1497, 1484, 1485, 1490, 1485, 1497, 1489, 1493, 1497, 1497, 1497, 1520, 1475, 1497, 1497, 1497, 1470, 1466, 1496, 1496, 1486, 1520, 1520, 1497, 1525, 1481, 1482, 1482, 1495.9, 1497, 1497, 1497, 1531, 1500.5, 1493, 1490, 1509, 1490, 1499, 1497, 1472, 1497, 1494, 1536, 1497, 1471, 1497, 1486, 1497, 1497, 1497, 1497, 1497, 1470, 1510, 1520, 1497, 1497, 1453, 1450, 1497, 1454, 1490, 1493, 1505, 1487, 1492, 1481, 1505, 1500, 1497, 1497, 1497, 1497, 1497, 1497, 1502, 1492, 1507, 1505, 1508, 1501, 1479, 1519, 1497, 1496, 1500, 1505, 1505, 1505, 1505, 1505, 1505, 1490, 1498, 1493, 1486, 1497, 1482, 1471, 1489, 1489, 1487, 1483, 1489, 1489, 1489, 1488, 1496, 1488, 1491, 1504, 1480, 1471, 1471, 1493, 1519, 1460, 1493, 1460, 1520, 1460, 1468, 1460, 1520 |
| Physical Description |
|
Spectra Information
Biological Activities
| Activity Name | non genotoxic and antioxidant |
| Molecule Target | |
| Comment |
|
| 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. Türkez, H., Celik, K., & Toğar, B. (2014). Effects of copaene, a tricyclic sesquiterpene, on human lymphocytes cells in vitro. Cytotechnology, 66(4), 597–603. https://doi.org/10.1007/s10616-013-9611-1 |