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Chemical Molecules
Molecule Details
| Molecule ID | MOL90 | ||
| Compound Name | Beta-Phellandrene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Beta-Phellandrene |
| Synonym Name | 555-10-2, p-Mentha-1(7),2-diene, 3-Isopropyl-6-methylenecyclohex-1-ene, 2-p-Menthadiene |
| CAS ID | 555-10-2 |
| IUPAC Name | 3-methylidene-6-propan-2-ylcyclohexene |
| Molecular Formula | C10H16 |
| Chemical Safety | flammable, health hazard |
| External Database ID |
11142 |
| Inchi | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 |
| INCHI Key | LFJQCDVYDGGFCH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1CCC(=C)C=C1 |
| 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 the two cyclic monoterpene double-bond isomers of phellandrene, beta-phellandrene has one exocyclic double bond (the other is endocyclic; see alpha-phellandrene for further information). As a metabolite of plants, it plays a part. |
Chemical & Physical Properties
| Molecular Weight | 136.23Â 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 | 171.00 to 174.00 °C. @ 760.00 mm Hg |
| Boiling Point | |
| Water Solubility | |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | 1.59 [mmHg] |
| Molecule Density | |
| Molecule Stability | |
| Kovats retention Index | "Standard polar: 1198, 1198, 1202, 1215, 1195, 1215, 1207, 1214, 1205, 1214, 1200, 1183, 1211, 1201, 1194, 1208, 1195, 1189, 1215, 1195, 1198, 1218, 1218, 1203, 1214, 1186, 1194, 1190, 1212, 1203, 1205, 1197, 1185, 1204, 1195, 1241, 1191, 1181, 1233, 1163, 1208, 1195, 1196, 1208, 1191, 1208, 1195, 1196, 1207, 1208, 1204, 1204, 1204, 1215, 1233, 1209, 1203, 1210, 1208, 1208, 1204, 1205, 1205, 1205, 1206, 1256, 1256, 1210, 1203, 1204, 1204, 1204, 1205, 1213, 1191, 1204, 1204, 1209, 1203, 1205, 1201, 1220, 1217, 1195, 1219, 1209, 1243, 1172, 1207, 1192, 1200, 1194, 1222, 1227, 1195, 1195, 1196, 1202, 1212, 1208, 1200, 1201, 1208, 1197, 1198, 1219, 1213.1, 1225.7, 1233.3, 1223, 1257, 1174, 1218, 1201, 1197, 1210, 1218, 1229, 1218, 1213, 1218, 1218, 1215, 1205, 1186, 1240, 1218, 1210, 1217, 1210, 1220, 1218, 1210, 1216, 1208, 1219, 1220, 1211, 1217, 1206, 1209, 1218, 1204, 1183, 1218, 1218, 1188, 1214, 1215, 1256, 1218, 1218, 1208, 1208, 1209, 1206, 1218, 1222, 1219, 1218, 1218, 1203, 1161, 1188, 1196, 1172, 1212, 1218, 1235, 1235, 1201, 1207, 1218, 1190, 1218, 1204, 1218, 1250, 1218, 1206, 1238, 1218, 1194, 1211, 1211, 1218, 1218, 1213, 1213, 1235, 1235, 1216, 1218, 1218, 1198, 1218, 1220, 1213, 1219, 1218, 1216, 1226, 1218.3, 1216, 1218, 1218, 1199, 1206.1, 1213, 1213, 1200, 1219, 1217, 1225, 1232, 1213, 1207, 1209, 1218, 1218, 1218, 1208, 1190.7, 1204, 1218, 1218, 1218, 1218, 1218, 1218, 1218, 1218, 1215, 1192, 1200, 1200, 1218, 1203, 1212, 1224, 1206, 1218, 1210, 1218, 1218, 1218, 1212, 1231, 1214, 1194, 1218, 1212, 1213, 1228, 1204, 1214, 1216, 1213, 1215, 1208, 1198, 1218, 1213, 1195, 1210, 1216, 1190, 1216, 1190, 1224, 1216, 1208, 1200, 1216, 1222.4, 1208, 1216, 1216, 1220 " |
| Physical Description |
Liquid |
Spectra Information
Biological Activities
| Activity Name | |
| 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. |