Allyl acetate
PubChem CID: 11584
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| Compound Synonyms | Allyl acetate, 591-87-7, 3-Acetoxypropene, Acetic acid, 2-propenyl ester, 2-Propenyl ethanoate, 3-Acetoxy-1-propene, 2-Propenyl acetate, prop-2-enyl acetate, ACETIC ACID, ALLYL ESTER, 2-Propenyl methanoate, NSC 7612, HSDB 2697, prop-2-en-1-yl acetate, Acetic acid, 2-propen-1-yl ester, EINECS 209-734-8, UN2333, BRN 1742050, DTXSID9024437, AI3-22625, Allyl acetate, 99%, E4U5E5990I, 2-Propen-1-ol acetate, NSC-7612, MFCD00008721, ALLYL ACETATE [MI], acetic acid prop-2-enyl ester, DTXCID904437, 4-02-00-00180 (Beilstein Handbook Reference), prop-2-enyl ethanoate, ACETIC ACID, ALLYL ESTER [HSDB], 29467-34-3, 3Acetoxypropene, UNII-E4U5E5990I, 3Acetoxy1propene, AllOAc, 2Propenyl acetate, 2Propenyl ethanoate, Acetic Acid Allyl Ester, 1-Propen-2-ol acetate, SCHEMBL64376, Acetic acid, 2propenyl ester, ghl.PD_Mitscher_leg0.414, ALLYL ALCOHOL, ACETATE, WLN: 1VO2U1, Acetic acid, 2propen1yl ester, CHEMBL1890774, 2-Propenyl ester of acetic acid, NSC7612, CH2=C(CH3)OC(=O)CH3, Tox21_200335, STL280512, AKOS015841096, AT33085, UN 2333, NCGC00091489-01, NCGC00091489-02, NCGC00257889-01, CAS-591-87-7, DB-072600, A0020, NS00022453, Allyl acetate [UN2333] [Flammable liquid], A801825, A832199, Q4488673, 209-734-8 |
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| 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 | Wax monoesters |
| Deep Smiles | CC=O)OCC=C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Inchi Key | FWZUNOYOVVKUNF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | allyl acetate |
| Esol Class | Very soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Allyl acetate |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3 |
| Smiles | CC(=O)OCC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Endostemon Viscosus (Plant) Rel Props:Reference:ISBN:9770972795006