Linalyl propionate
PubChem CID: 61098
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| Compound Synonyms | Linalyl propionate, 144-39-8, Linalyl propanoate, 3,7-dimethylocta-1,6-dien-3-yl propanoate, Linalool propionate, 1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, PROPANOATE, 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate, Linalyl n-propionate, 1,6-Octadien-3-ol, 3,7-dimethyl-, propionate, Propionic acid, linalyl ester, FEMA No. 2645, 3,7-dimethylocta-1,6-dien-3-yl propionate, EINECS 205-627-5, EINECS 305-130-4, 3,7-Dimethyl-1,6-octadien-3-yl propionate, NSC 46139, UNII-BI845A018T, DTXSID1047574, AI3-24353, 3,7-Dimethyl-1,6-octadien-3-ol propanoate, 3,7-Dimethyl-1,6-octadien-3-yl propanoate, NSC-46139, DTXCID9027574, LINALYL PROPIONATE [FCC], FEMA 2645, LINALYL PROPIONATE [FHFI], (1)-1,5-Dimethyl-1-vinylhex-4-enyl propionate, BI845A018T, (+/-)-LINALYL PROPIONATE, 1,5-Dimethyl-1-vinyl-4-hexenyl propionate, Propionic Acid Linalyl Ester, MFCD00048607, Propionic acid, linalyl ester (6CI), Linalyl propionic acid, SCHEMBL538489, CHEMBL3186660, 1, 3,7-dimethyl-, propanoate, 1, 3,7-dimethyl-, propionate, CHEBI:174062, 1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7CI,8CI), NSC46139, Tox21_302590, BBL028020, STL372904, AKOS015955727, Linalyl propionate, >=95%, FCC, FG, NCGC00256878-01, CAS-144-39-8, VS-08647, DB-042731, CS-0318525, L0265, NS00012799, 1,5-Dimethyl-1-vinyl-4-hexenyl propionate #, D91259, 3,7-Dimethylocta-1,6-dien-3-yl propanoic acid, Q27274686, 205-627-5 |
|---|---|
| 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 | CCC=O)OCCCC=CC)C)))))C=C))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Found in lavender and sage oils in an enantiomeric form. It is used in perfumery and food flavouring. |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| 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 propanoate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WAQIIHCCEMGYKP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.763 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 3.422 |
| Synonyms | (1)-1,5-Dimethyl-1-vinylhex-4-enyl propionate, 1,5-Dimethyl-1-vinyl-4-hexenyl propionate, 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, propionate, 1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7CI,8CI), 3,7-Dimethyl-1,6-octadien-3-ol propanoate, 3,7-Dimethyl-1,6-octadien-3-yl propanoate, 3,7-Dimethyl-1,6-octadien-3-yl propionate, FEMA 2645, Linalool propionate, Linalyl n-propionate, Linalyl propanoate, Linalyl propionate, Propionic acid, linalyl ester, Propionic acid, linalyl ester (6CI), Linalyl propionic acid, 1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7ci,8ci), Linalyl N-propionate, Propionic acid, linalyl ester (6ci), 3,7-Dimethylocta-1,6-dien-3-yl propanoic acid, linalyl propanoate, linalyl propanoate c, linalyl propionate, linalylpropionate |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | Linalyl propionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| 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 | -3.4539653999999995 |
| Inchi | InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3 |
| Smiles | CCC(=O)OC(C)(CCC=C(C)C)C=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 |
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