Prenyl acetate
PubChem CID: 14489
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Prenyl acetate, 1191-16-8, 3,3-Dimethylallyl acetate, 3-Methyl-2-butenyl acetate, 3-Methylbut-2-en-1-yl acetate, Isopent-2-enyl acetate, 3-methylbut-2-enyl acetate, Dimethylallyl acetate, 2-Buten-1-ol, 3-methyl-, 1-acetate, 2-BUTEN-1-OL, 3-METHYL-, ACETATE, 3-Methyl-2-buten-1-ol, acetate, isopentenyl acetate, 3-methyl-2-buten-1-yl acetate, I7KOV03HGS, 3,3-dimethyl allyl acetate, EINECS 214-730-4, 1-acetoxy-3-methyl-2-butene, BRN 1746265, DTXSID9047128, MFCD00036569, .gamma.,.gamma.-Dimethylallyl acetate, PRENYL ACETATE [FHFI], 3-methyl, but-2-enyl acetate, DTXCID7027128, FEMA NO. 4202, EC 214-730-4, 3-Methyl-but-2-en-1-yl acetate, 4-02-00-00185 (Beilstein Handbook Reference), 3-METHYL-1-ACETOXY-2-BUTENE, acetic acid 3-methylbut-2-enyl ester, gamma-Dimethylallylacetate, UNII-I7KOV03HGS, 3-Methyl-2-buten-1-yl acetate, 3-Methyl-2-butenyl acetate, 3-methyl-2-buten-1-ol acetate, Acetic Acid Prenyl Ester, 3-methylbut-2-enyl ethanoate, SCHEMBL113776, CHEMBL3560443, gamma,gamma-Dimethylallyl acetate, CHEBI:173486, Prenyl acetate, analytical standard, BAA19116, Tox21_302724, Acetic Acid 3-Methyl-2-butenyl Ester, AKOS015900797, CS-W011131, NCGC00256829-01, BS-19491, Prenyl acetate, >=98%, stabilized, FG, SY015929, CAS-1191-16-8, A1148, NS00005743, E75927, EN300-7018035, A804203, Prenyl acetate stabilized with 0.1% alpha-tocopherol, Q27280549, 214-730-4 |
|---|---|
| Ghose Rule | False |
| 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, Prenyl quinone meroterpenoids |
| Deep Smiles | CC=O)OCC=CC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Constituent of ylang-ylang oil. Prenyl acetate is found in fats and oils. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-2-enyl acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | XXIKYCPRDXIMQM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | 2-Buten-1-ol, 3-methyl-, 1-acetate, 2-Buten-1-ol, 3-methyl-, acetate, 3-Methyl-2-buten-1-ol acetate, 3-Methyl-2-buten-1-ol, acetate, 3-Methyl-2-buten-1-yl acetate, 3-Methyl-2-butenyl acetate, 3-Methyl-but-2-en-1-yl acetate, 3-Methyl, but-2-enyl acetate, 3,3-Dimethyl allyl acetate, 3,3-Dimethylallyl acetate, Dimethylallyl acetate, Isopent-2-enyl acetate, Isopentenyl acetate, Prenyl acetate, Isopentenyl acetic acid, 3-Methylbut-2-en-1-yl acetic acid, Prenyl acetic acid, 3-methyl-2-buten-1-yl,acetate, prenyl acetate |
| Substituent Name | Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Prenyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| 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/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 |
| Smiles | CC(=CCOC(=O)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 | Meroterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 2. Outgoing r'ship
FOUND_INto/from Bergenia Stracheyi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 3. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360