Myrcenyl acetate
PubChem CID: 14235
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| Compound Synonyms | Myrcenyl acetate, 1118-39-4, Neobergamate, Pseudo linalyl acetate, 2-methyl-6-methylideneoct-7-en-2-yl acetate, 7-OCTEN-2-OL, 2-METHYL-6-METHYLENE-, ACETATE, (2-methyl-6-methylideneoct-7-en-2-yl) acetate, 7-Octen-2-ol, 2-methyl-6-methylene-, 2-acetate, DTXSID4047416, 4BS9397SE5, bergamyl acetate, Acetic acid, myrcenyl ester, EINECS 214-262-0, BRN 1768049, 2-Acetoxy-2-methyl-6-methylene-7-octene, UNII-4BS9397SE5, 2-Methyl-6-methylene-7-octen-2-yl acetate, 3-Methylene-7-methyl-1-octen-7-yl acetate, EINECS 273-868-3, Acetic acid, 2-methyl-6-methylene-7-octen-2-yl ester, MYRCENOL, ACETATE, 4-02-00-00205 (Beilstein Handbook Reference), SCHEMBL1170763, CHEMBL3186281, DTXCID2027416, Tox21_302568, AKOS006272418, NCGC00256724-01, 7-Acetoxy-7-methyl-3-methylene-1-octene, CAS-1118-39-4, DS-018082, NS00013015, (2-METHYL-6-METHYLENE-7-OCTEN-2-YL) ACETATE, Q27259381 |
|---|---|
| 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 | C=CC=C)CCCCOC=O)C)))C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | 7-acetoxy-7-methyl-3-methylene-1-octene is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 7-acetoxy-7-methyl-3-methylene-1-octene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 7-acetoxy-7-methyl-3-methylene-1-octene is a bergamot, citrus, and floral tasting compound found in pot marjoram, which makes 7-acetoxy-7-methyl-3-methylene-1-octene a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methyl-6-methylideneoct-7-en-2-yl) acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Inchi Key | DCXXKSXLKWAZNO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-Acetoxy-2-methyl-6-methylene-7-octene, 2-Methyl-6-methylene-7-octen-2-yl acetate, 3-Methylene-7-methyl-1-octen-7-yl acetate, 7-Acetoxy-7-methyl-3-methylene-1-octene, 7-Octen-2-ol, 2-methyl-6-methylene-, 2-acetate, 7-Octen-2-ol, 2-methyl-6-methylene-, acetate, Acetic acid, 2-methyl-6-methylene-7-octen-2-yl ester, Acetic acid, myrcenyl ester, Myrcenyl acetate, Neobergamate, Pseudolinalyl acetate, Myrcenyl acetic acid, myrcenyl acetate |
| Esol Class | Soluble |
| Functional Groups | C=CC(=C)C, COC(C)=O |
| Compound Name | Myrcenyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3 |
| Smiles | CC(=O)OC(C)(C)CCCC(=C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080608 - 2. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all