×
![]()
Chemical Molecules
Molecule Details
| Molecule ID | MOL64 | ||
| Compound Name | alpha-Humulene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
|
Primary Details
| Compound Name | alpha-Humulene |
| Synonym Name | ALPHA-CARYOPHYLLENE, 6753-98-6, 3,7,10-Humulatriene |
| CAS ID | 6753-98-6 |
| IUPAC Name | (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene |
| Molecular Formula | C15H24 |
| Chemical Safety | Irritant, health hazard |
| External Database ID |
|
| Inchi | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ |
| INCHI Key | FAMPSKZZVDUYOS-HRGUGZIWSA-N |
| Canonical SMILES | CC1=CCC(C=CCC(=CCC1)C)(C)C |
| Molecule Type | Natural |
| Group | - |
| Sub-Group 1 | - |
| Sub-Group 2 | - |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
|
Chemical & Physical Properties
| Molecular Weight | 204.35Â g/mol |
| LogP (Octanol-Water) | 4.5 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| Melting Point | < 25 °C |
| Boiling Point | 99.00 to 100.00 °C. @ 3.00 mm Hg |
| Water Solubility | Nil |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecule Stability | Nil |
| Kovats retention Index | "Standard polar: 1665, 1667, 1685, 1664, 1674, 1663, 1632, 1641, 1637, 1661, 1661, 1632, 1664, 1671, 1675, 1660, 1665, 1668, 1670, 1665, 1664, 1670, 1681, 1649, 1650, 1651, 1656, 1661, 1638, 1667, 1624, 1649, 1705, 1675, 1668, 1662, 1624, 1641, 1676, 1676, 1676, 1676, 1667, 1678, 1660, 1651, 1644, 1676, 1676, 1646, 1661, 1651, 1676, 1658, 1680, 1650, 1646, 1640, 1644, 1652, 1638, 1641, 1664, 1638, 1705, 1624, 1675, 1634, 1642, 1660, 1642, 1646, 1651, 1651, 1658, 1665, 1675, 1705, 1640, 1642, 1660, 1660, 1638, 1651, 1651, 1658, 1667, 1667, 1667, 1675, 1678, 1663, 1660, 1638, 1656, 1624, 1667, 1667, 1640, 1637, 1652, 1669, 1662, 1682, 1645, 1660, 1672, 1667, 1667, 1667, 1672, 1687, 1651, 1665, 1667, 1667, 1658, 1660, 1657, 1684, 1682, 1690, 1673, 1681, 1700, 1663, 1667, 1667, 1665, 1658, 1664, 1668, 1669, 1687, 1687, 1642, 1666, 1700, 1646, 1636, 1641, 1671, 1673, 1682, 1680, 1688, 1680, 1652, 1665, 1653, 1663, 1675, 1685, 1649, 1677, 1655, 1632, 1635, 1632, 1634, 1680, 1668, 1680, 1681, 1682, 1687, 1687, 1655, 1662, 1675, 1686, 1692, 1692, 1690, 1689, 1673, 1673, 1648, 1675, 1657, 1689, 1680, 1649, 1673, 1689, 1673, 1677, 1687, 1687, 1663, 1672, 1680, 1661, 1687, 1687, 1662, 1668, 1670, 1657, 1645, 1689, 1656, 1676, 1661, 1625, 1666, 1667, 1646, 1658, 1669, 1642, 1642, 1642, 1667, 1664, 1684, 1622, 1666, 1687, 1687, 1687, 1709, 1690, 1651, 1687, 1687, 1687, 1702, 1665, 1657, 1662, 1687, 1665, 1622, 1665, 1649, 1668, 1672, 1665, 1683, 1660, 1660, 1638, 1682, 1655, 1675, 1689, 1687, 1687, 1687, 1687, 1687, 1666, 1653, 1672, 1687, 1687, 1642, 1655, 1623, 1657, 1657, 1693, 1647, 1638, 1638, 1667, 1667, 1668, 1668, 1638, 1680, 1687, 1709, 1687, 1670, 1672, 1687, 1658, 1678, 1677, 1687, 1687, 1651, 1663, 1665, 1665, 1687, 1687, 1687, 1648, 1687, 1658, 1660, 1670, 1690, 1660, 1658, 1689, 1668, 1682, 1687, 1674, 1642, 1687, 1687, 1687, 1687, 1679, 1687, 1645, 1660, 1673, 1673, 1688, 1676, 1677, 1691.1, 1653, 1670, 1670, 1687, 1657, 1665, 1687, 1686, 1676.5, 1692, 1687, 1687, 1687, 1687, 1649, 1680.7, 1672, 1653, 1679, 1673, 1666, 1680, 1687, 1656, 1687, 1670, 1687, 1652, 1650, 1660, 1660, 1687, 1687, 1684, 1678, 1672, 1670, 1675, 1687, 1687, 1684, 1684, 1666, 1675, 1632, 1653, 1684, 1673, 1637, 1663, 1666, 1672, 1684, 1664, 1653, 1643, 1687, 1654, 1684, 1684, 1684, 1684, 1684, 1682, 1682, 1675, 1684, 1638, 1699, 1682, 1663, 1647, 1682, 1684, 1688, 1683, 1684, 1684, 1684, 1684, 1684, 1684, 1684, 1641, 1665, 1675, 1660, 1655, 1681, 1699, 1675, 1665, 1667, 1673, 1641, 1640, 1642, 1655, 1665, 1667, 1667, 1648, 1665, 1665, 1665, 1696, 1635, 1664, 1693, 1665, 1667, 1688, 1654, 1655, 1672, 1640, 1682, 1658, 1659, 1672, 1682, 1620, 1642, 1682, 1691, 1693 " |
| Physical Description |
|
Spectra Information
Biological Activities
| Activity Name | antibacterial , antibiofilm, anticancer activity, AND anti-iflammatory |
| Molecule Target | |
| Comment |
|
| References |
|