Chemical Molecules
Molecule Details
| Molecule ID | MOL89 | ||
| Compound Name | Alpha-phellandrene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Alpha-phellandrene |
| Synonym Name | 99-83-2, p-Mentha-1,5-diene, Menthadiene, 1,3-Cyclohexadiene |
| CAS ID | 99-83-2 |
| IUPAC Name | 2-methyl-5-propan-2-ylcyclohexa-1,3-diene |
| Molecular Formula | C10H16 |
| Chemical Safety | flammable, health hazard |
| External Database ID |
7460 |
| Inchi | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3 |
| INCHI Key | OGLDWXZKYODSOB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(C=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 |
One of two cyclic monoterpene double-bond isomers of phellandrene, alpha-phellandrene has two endocyclic double bonds (the other double bond is exocyclic; see alpha-phellandrene). It functions as an antibacterial agent, a plant metabolite, and a volatile oil component. It is a cyclohexadiene and a phellandrene. |
Chemical & Physical Properties
| Molecular Weight | 136.23Â g/mol |
| LogP (Octanol-Water) | 3.2 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 10 |
| Melting Point | 249.00 °C. @ 760.00 mm Hg |
| Boiling Point | |
| Water Solubility | PRACTICALLY INSOL IN WATER; SOL IN ETHER /D- & L-FORMS |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | 1.4 [mmHg] |
| Molecule Density | 0.845-0.855 |
| Molecule Stability | |
| Kovats retention Index | "Standard polar: 1164, 1164, 1160, 1164, 1164, 1166, 1165, 1169, 1140, 1160, 1160, 1163, 1167, 1167, 1162, 1160, 1171, 1171, 1141, 1166, 1166, 1153, 1158, 1169, 1143, 1146, 1149, 1168, 1168, 1145, 1150, 1152, 1176, 1176, 1167, 1184, 1161, 1150, 1147, 1176, 1167, 1158, 1205, 1155, 1147, 1161, 1148, 1160, 1146, 1171, 1148, 1119, 1162, 1148, 1154, 1157, 1157, 1160, 1147, 1162, 1154, 1157, 1162, 1150, 1150, 1160, 1179, 1162, 1162, 1146, 1150, 1155, 1165, 1158, 1162, 1177, 1167, 1167, 1175, 1160, 1160, 1150, 1150, 1150, 1153, 1148, 1150, 1150, 1164, 1164, 1172, 1161, 1179, 1177, 1166, 1194, 1167, 1152, 1177, 1176, 1158, 1157, 1168, 1177, 1155, 1166, 1158, 1165, 1160, 1177, 1161, 1164, 1176, 1178, 1173.3, 1183.5, 1189.2, 1215, 1211, 1172, 1140, 1161, 1195, 1210, 1160, 1176, 1168, 1176, 1166, 1142, 1165, 1176, 1176, 1168, 1140, 1160, 1177, 1177, 1162, 1176, 1176, 1171, 1170, 1170, 1176, 1159, 1160, 1168, 1176, 1180, 1171, 1176, 1166, 1172, 1161, 1177, 1160, 1160, 1164, 1173, 1176, 1148, 1148, 1178, 1151, 1193, 1148, 1168, 1176, 1179, 1179, 1157, 1201, 1192, 1168, 1154, 1176, 1173, 1195, 1160, 1176, 1177, 1167, 1167, 1176, 1176, 1186, 1165, 1165, 1186, 1183, 1183, 1177, 1161, 1176, 1156, 1176, 1178, 1176, 1167, 1168, 1180, 1176, 1160, 1172, 1180, 1180.9, 1168, 1176, 1153, 1177, 1167, 1174, 1169, 1179, 1176, 1164, 1175, 1176, 1147.7, 1173, 1176, 1176, 1176, 1170, 1176, 1160, 1160, 1169, 1176, 1166, 1180, 1161, 1176, 1176, 1167, 1194, 1168, 1186, 1169, 1177, 1171, 1186, 1186, 1186, 1186, 1186, 1186, 1167, 1156, 1164, 1169, 1167, 1172, 1177, 1177, 1166, 1177, 1174, 1160, 1176, 1172, 1162, 1150, 1177, 1177, 1177, 1177, 1179, 1186 " |
| Physical Description |
Colorless liquid |
Spectra Information
Biological Activities
| Activity Name | Anti-fungal activity |
| 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. Zhang, J. H., Sun, H. L., Chen, S. Y., Zeng, L., & Wang, T. T. (2017). Anti-fungal activity, mechanism studies on α-Phellandrene and Nonanal against Penicillium cyclopium. Botanical studies, 58(1), 13. https://doi.org/10.1186/s40529-017-0168-8 |