WHC is still in active development. Read this to understand our approach.
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isomerdesign

α-Isosafrole

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isomerdesign

β-Isosafrole

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pubchem

Isosafrole

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Data

InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

Synonyms: 4-Propenylcatechol methylene ether,BDBM74206,MLS001055464,SPECTRUM300533,BB 0261403,NCGC00090700-04,Izosafrol,trans-Isosafrole,AKOS001684145,SMR001227197,STK801280,Isosafrol,SCHEMBL266169,DTXSID201316597,CCRIS 353,ISOSAFROLE TRANS-FORM [MI],5-[(E)-prop-1-enyl]benzo[1,3]dioxole,5-19-01-00552 (Beilstein Handbook Reference),ISOSAFROLE, TRANS-,1,2-(Methylenedioxy)-4-propenylbenzene,5-Prop-1-enyl-1,3-benzodioxole,Benzene, 1,2-(methylenedioxy)-4-propenyl-,4043-71-4,cid_637796,UNII-94BY31ALL6,5-trans-propenyl-benzo-1,3-dioxole,RCRA waste number U141,94BY31ALL6,cis-3,4-Methylenedioxyphenylprop-1-ene,CCG-38570,RCRA waste no. U141,UNII-W6337429LF,NCGC00090700-05,NSC 4884,beta-Isosafrole,NCGC00090700-02,SR-05000002391,Isosafrol mixture of cis and trans,Spectrum5_000388,α-Isosafrole,1,2-Methylenedioxy-4-propenylbenzene,W6337429LF,CHEBI:6054,.beta.-Isosafrole,3,4-(Methylenedioxy)-1-propenylbenzene,5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole,(E)-Isosafrole,NCGC00090700-03,EINECS 204-410-2,Q1088741,NCGC00090700-06,HSDB 2862,BSPBio_002813,1,3-Benzodioxole, 5-(1-propenyl)-,cis-Isosafrole,SDCCGMLS-0066561.P001,5-(1-Propenyl)-1,3-benzodioxole,3,4-Methylenedioxy-1-propenyl benzene,AI3-02068,Benzene, 1,2-(methylenedioxy)-4-propenyl-, (E)-,5-((1E)-1-propenyl)-1,3-benzodioxole,BRN 0082640,120-58-1,5-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole,(E)-5-(prop-1-enyl)benzo[d][1,3]dioxole,1,3-Benzodioxole, 5-(1-propenyl)-, (E)-,ISOSAFROLE,Isosafrol, mixture of cis and trans,6-(1-Propenyl)-1,3-benzodioxole,1,3-Benzodioxole, 5-(1E)-1-propen-1-yl-,HMS1373B16,trans-3,4-Methylenedioxyphenylprop-1-ene,BBL027540,SR-05000002391-1,Isosafrole (TGMX),4-Propenyl-1,2-methylenedioxybenzene,ZINC389532,5-[(E)-prop-1-enyl]-1,3-benzodioxole,5-[(1E)-1-Propenyl]-1,3-benzodioxole #,NCGC00090700-01,β-Isosafrole,1,3-Benzodioxole, 5-(1-propen-1-yl)-,CHEMBL487603,BRD-K44005821-001-07-4,trans-1,2-(Methylenedioxy)-4-propenylbenzene

Estimated data

Solubility: -2.28 (log(S) in mol/L prediction using SolTranNet)

Blood Brain Barrier Permeability: Yes (prediction using frontiersin.org)

Addictivity Prediction: 69.1% (prediction based on www.mdpi.com)

Similarities

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.