4-(3,4-Methylenedioxyphenyl)-2-butanone
PubChem CID: 62098
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| Compound Synonyms | PIPERONYL ACETONE, 55418-52-5, Piperonylacetone, 4-(3,4-Methylenedioxyphenyl)-2-butanone, 4-(1,3-Benzodioxol-5-yl)butan-2-one, 4-(1,3-Benzodioxol-5-yl)-2-butanone, 2-Butanone, 4-(1,3-benzodioxol-5-yl)-, FEMA No. 2701, 3,4-Methylenedioxybenzylacetone, 4-(Benzo[d][1,3]dioxol-5-yl)butan-2-one, DTXSID0047161, 081VVC9H34, NSC-405365, DTXCID8027161, 4-(3,4-Methylenedioxy)phenyl-2-butanone, 4-(2H-1,3-benzodioxol-5-yl)butan-2-one, 2-BUTANONE, 4-(1,3-BENZODIOXOL-5-YL), 4-(3,4-METHYLENEDIOXYPHENYL)-2-BUTANONE [FHFI], 2-Butanone, 4-[1,3-benzodioxol-5-yl]-, UNII-081VVC9H34, Heliotropylacetone, MFCD00016910, SCHEMBL7406, CHEMBL3184992, FEMA 2701, CHEBI:173930, 2-Butanone,3-benzodioxol-5-yl)-, ALBB-023550, Tox21_302658, NSC405365, s6139, STK735570, AKOS001021134, HY-W027872, 4-(1,3-dioxaindan-5-yl)butan-2-one, s11734, NCGC00256806-01, AS-15349, 4-(1,3-Benzodioxol-5-yl)-2-butanone #, CAS-55418-52-5, DB-052726, CS-0071896, NS00013158, 4-[3,4-(methylenedioxy) phenyl]butan-2-one, EN300-01368, 4-(3,4-Methylenedioxyphenyl)-2-butanone, 9CI, A830635, SR-01000523985, 4-(3,4-Methylenedioxyphenyl)-2-butanone, >=99%, SR-01000523985-1, Q27236344, Z56795046, 259-630-1 |
|---|---|
| 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 | C1CCC2CCCC2C1 |
| Deep Smiles | CC=O)CCcccccc6)OCO5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzodioxoles |
| Description | It is used in food flavouring |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1,3-benzodioxol-5-yl)butan-2-one |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | TZJLGGWGVLADDN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 2-Butanone, 4-(1,3-benzodioxol-5-yl)-, 3,4-METHYLENEDIOXYBENZYL ACETONE, 3,4-Methylenedioxybenzylacetone, 3,4-METHYLENEDIOXYBENZYLIDENE ACETONE, 4-(1,3-Benzodioxol-5-yl)-2-butanone, 4-(1,3-Benzodioxol-5-yl)butan-2-one, 4-(3,4-Methylenedioxyphenyl)-2-butanone, 9CI, FEMA 2701, Heliotropylacetone, Piperonyl acetone, Piperonylacetone, Piperonylidene acetone, 3,4-METHYLENEDIOXYBENZYL acetone, 3,4-METHYLENEDIOXYBENZYLIDENE acetone, 4-(3,4-Methylenedioxyphenyl)-2-butanone, 9ci, 4-(3,4-methylenedioxyphenyl)-2-butanone, piperonylacetone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c1cOCO1 |
| Compound Name | 4-(3,4-Methylenedioxyphenyl)-2-butanone |
| Kingdom | Organic compounds |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3 |
| Smiles | CC(=O)CCC1=CC2=C(C=C1)OCO2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697787