Eugenol acetate
PubChem CID: 7136
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| Compound Synonyms | Eugenol acetate, EUGENYL ACETATE, Acetyleugenol, 93-28-7, Aceteugenol, 4-Allyl-2-methoxyphenyl acetate, Acetyl eugenol, 4-Allyl-2-methoxyphenol acetate, 1,3,4-Eugenol acetate, Aceto eugenol, Phenol, 2-methoxy-4-(2-propenyl)-, acetate, Phenol, 4-allyl-2-methoxy-, acetate, FEMA No. 2469, 1-Acetoxy-2-methoxy-4-allylbenzene, 2-Methoxy-4-(2-propenyl)phenyl acetate, NSC 1242, EINECS 202-235-6, 2-Methoxy-4-(2-propen-1-yl)phenyl acetate, (2-methoxy-4-prop-2-enylphenyl) acetate, UNII-V9OSB376X8, BRN 1964745, V9OSB376X8, 1,4-Eugenol acetate, AI3-01780, NSC-1242, Phenol, 2-methoxy-4-(2-propen-1-yl)-, 1-acetate, CHEMBL108299, DTXSID5052624, CHEBI:34522, 3-06-00-05029 (Beilstein Handbook Reference), Acetic acid 4-allyl-2-methoxy-phenyl ester, Acetat, acetate phenol, acet eugenol, MFCD00026191, 4-allyl-2-methoxy-, acetyl eugenol fg 25, 2-methoxy-4-(prop-2-en-1-yl)phenyl acetate, bmse010055, Eugenol acetate (Standard), 1-acetate AI3-01780, BRN 1964745 Phenol, BIDD:ER0670, EUGENYL ACETATE [FCC], SCHEMBL112232, 2-methoxy-4-(2-propenyl)-, EUGENOL ACETATE [FHFI], DTXCID9031197, FEMA 2469, WLN: 1VOR BO1 D2U1, 2-Methoxy-4-(prop-2-enyl)phenyl Acetate (Acetyleugenol), Eugenyl acetate, >=98%, FCC, NSC1242, Acetyleugenol, analytical standard, 2-methoxy-4-(2-propen-1-yl)-, HY-W014612R, 11EUA7501, BDBM50240728, s9377, 3-(4-acetoxy-3-methoxyphenyl)propene, AKOS015837940, Eugenyl acetate, >=98%, FCC, FG, CCG-266622, CS-W015328, FA11965, HY-W014612, CHEMBL108299 V9OSB376X8, AS-56614, 1-(3-methoxy-4-acetoxyphenyl)-2-propene, 1-Acetoxy-2-methoxy-4-allylbenzene Phenol, acetate NSC 1242 UNII-V9OSB376X8, E0210, NS00012476, Eugenol acetate 1000 microg/mL in Acetonitrile, acetate 2-methoxy-4-(prop-2-en-1-yl)phenyl acetate, Q27116129, Z28076598, CHEBI:34522 SCCDQYPEOIRVGX-UHFFFAOYSA-N (2-methoxy-4-prop-2-enylphenyl), 202-235-6, InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6)OC)))OC=O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenol esters |
| Description | Flavouring agent. Found in oil of clove (Syzygium aromaticum), cinnamon leaf (Cinnamomum verum) and other essential oils |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, n.a. |
| Iupac Name | (2-methoxy-4-prop-2-enylphenyl) acetate |
| Prediction Hob | 1.0 |
| Class | Phenol esters |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT30 |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCCDQYPEOIRVGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.956 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.132 |
| Synonyms | 1-Acetoxy-2-methoxy-4-allylbenzene, 1,3,4-Eugenol acetate, 2-Methoxy-4-(2-propen-1-yl)phenyl acetate, 2-Methoxy-4-(2-propenyl)phenyl acetate, 4-Allyl-2-methoxyphenol acetate, 4-Allyl-2-methoxyphenyl acetate, Aceteugenol, Aceto eugenol, Acetyl eugenol, Acetyleugenol, Eugenol acetate, Eugenyl acetate, Eugenyl acetic acid, FEMA 2469, Phenol, 2-methoxy-4-(2-propen-1-yl)-, 1-acetate, Phenol, 2-methoxy-4-(2-propenyl)-, acetate, Phenol, 4-allyl-2-methoxy-, acetate, aceto Eugenol, (2-Methoxy-4-prop-2-enylphenyl) acetate, 2-Methoxy-4-(2-propenyl)phenol acetate, O-Acetyleugenol, aceteugenol, aceteugenol (phenol,2-methoxy-4-(2-propenyl)-,acetate, acetoeugenol, acetyleugenol, eugenol acetate, eugenol, acetyl, eugenyl acetate, eugenylacetate, eugenyle acetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC, cOC(C)=O |
| Compound Name | Eugenol acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.533694199999999 |
| Inchi | InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 |
| Smiles | CC(=O)OC1=C(C=C(C=C1)CC=C)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenol esters |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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