2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00199 |
| Mol. Weight | 136.194 g/mol |
| LogP | 1.88 |
| Water solubility | 5,680 mg/L |
| Hydrogen Bond Donor | 1 |
| Hydrogen Bond Acceptor | 1 |
| Rotatable Bonds | 3 |
| XLogP3 | 1.9 |
| Identifiers | |
|---|---|
| Formula | C9H12O |
| PubChem CID | 31234 |
| FEMA | 2885 |
| Flavor Profile | Floral Odor, Blossomy-Balsamic Odor, Slightly Reminiscent Of Hyacinths, Sweet, Hyacinth-Mignonette Odor; Sweet And Pungent Taste Suggestive Of Apricot, Spicy, Cinnamon, Balsamic, Fruity, Winey And Honey-Like With Floral Nuances |
| Smiles | C1=CC=C(C=C1)CCCO |
| InChl Key | VAJVDSVGBWFCLW-UHFFFAOYSA-N |
| InChl | InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2 |
| CAS Registry Number | 122-97-4, 93842-54-7 |
| IUPAC Systematic Name | 3-phenylpropan-1-ol |
Organ Location Map/System Distribution of Pungent Flavor Compounds’ Targets
Note: Known Targets (Gene) from 6952 literatures, DrugBank (http://www.drugbank.ca/), STITCH (http://stitch.embl.de/), ChEMBL (https://www.ebi.ac.uk/chembl/), Therapeutic Target Database (http://bidd.nus.edu.sg/group/ttd/), and Comparative Toxicogenomics Database (CTD, http://ctdbase.org/)
| English Name | Pinyin Name (Chinese Name) | Latin Name | Properties in TCM | merdians | View Graph |
|---|---|---|---|---|---|
| Cassiabarktree Twig | Gui Zhi (桂枝) | Cinnamomi Ramulus | Warm, Pungent, Sweet | Lung, Bladder, Heart | View Graph |
| Cassiabarktree | Rou Gui (肉桂) | Cinnamomi Cortex | Hot, Sweet, Pungent | Liver, Heart, Spleen, Kidney | View Graph |
3-Phenyl-1-propanol is a fragrance ingredient used in many compounds.3-Phenyl-1-propanol has no skin irritationno skin sensitization and no mutagenicity and genotoxicity. In the absence of S9 mix the test material was bacteriotoxic towards the strains TA1537, TA98, TA100 and TA102 at 5000 ug/plate. In the presence of S9 mix the test material was bacteriotoxic towards strain TA102 at 5000 ug/plate.
Note: Click anywhere in the blank, you can drag the whole dynamic diagram. Click on a node, you can drag his location to see it more clearly. The blue circle represents pharmacology, toxicology, or daily use. Orange hexagon represents the pungent compounds.
1. Bhatia, S. P., Wellington, G. A., Cocchiara, J., Lalko, J., Letizia, C. S., Api, A. M. Fragrance material review on 3-phenyl-1-propanol[J]. Food and chemical toxicology, 2011, 49: S246-S251.
2. Ames B N, McCann J, Yamasaki E. Methods for detecting carcinogens and mutagens with the Salmonella/mammalian-microsome mutagenicity test[J]. Mutation Research/Environmental Mutagenesis and Related Subjects, 1975, 31(6): 347-363.