Linalyl formate
PubChem CID: 61040
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Linalyl formate, 115-99-1, Linalool formate, 3,7-dimethylocta-1,6-dien-3-yl formate, 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-formate, 1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, FORMATE, Linalool, formate, LINOLOOL, FORMATE, 3,7-Dimethyl-1,6-octadien-3-yl formate, FEMA No. 2642, 3,7-Dimethyl-1,6-octadien-3-ol formate, EINECS 204-120-6, UNII-3V67WH3R5N, NSC 46116, DTXSID2047642, AI3-24241, NSC-46116, LINALYL FORMATE [FCC], LINALYL FORMATE [FHFI], 3V67WH3R5N, DTXCID0027642, FEMA 2642, Linalool formate (6CI), Linalyl formic acid, Linalyl formate, FCC, SCHEMBL135163, 1, 3,7-dimethyl-, formate, CHEMBL3185940, CHEBI:195882, NSC46116, Tox21_303366, NCGC00257272-01, 3,7-dimethylocta-1,6-dien-3-yl ormate, AS-85286, CAS-115-99-1, 1,5-Dimethyl-1-vinyl-4-hexenyl formate #, DB-041300, NS00012794, 3,7-Dimethylocta-1,6-dien-3-yl formic acid, G77637, formic acid 1,5-dimethyl-1-vinyl-hex-4-enyl ester, Q27258072, 204-120-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | O=COCCCC=CC)C)))))C=C))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Description | Linalyl formate is used in perfumery and food flavouring. It is found in oils of lavender, peach, apricot, lime, clary and petitgrain. |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethylocta-1,6-dien-3-yl formate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZOCDHMHLGUPFI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.866 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 2.787 |
| Synonyms | 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-formate, 1,6-Octadien-3-ol, 3,7-dimethyl-, formate, 3,7-Dimethyl-1,6-octadien-3-ol formate, 3,7-Dimethyl-1,6-octadien-3-yl formate, FEMA 2642, Linalool formate, Linalyl formate, Linalyl formic acid, 3,7-Dimethylocta-1,6-dien-3-yl formic acid, linalyl formate |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=C(C)C, COC=O |
| Compound Name | Linalyl formate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6656306 |
| Inchi | InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3 |
| Smiles | CC(=CCCC(C)(C=C)OC=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anisochilus Carnosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643332 - 2. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698477 - 5. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1222 - 6. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226 - 8. Outgoing r'ship
FOUND_INto/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699953 - 9. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381 - 11. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all