Isosafrole

  • Identifiers

    CAS mumber
    120-58-1

    Molecular formula
    C10H10O2

    SMILES
    C/C=C/C1=CC2=C(C=C1)OCO2

    Retention indicies (RI)

    • DB5: 1373.0
    • Carbowax: 2029.0

  • Properties

    XLogP3-AA
    3.1 Well soluble in DEP, BB, MMB

    Molecular weight
    162.18 g/mol

    Melting points

    • 8.2 °C
    • MP: 6.7-6.8 °C

    Boiling points

    • 487 °F at 760 mmHg (NTP, 1992)
    • 253 °C

    Solubilities

    • Practically insoluble in water
    • Soluble in organic solvents; practically insoluble in water
    • Soluble in ether, benzene, alcohol

  • Synonyms

    • ISOSAFROLE
    • Izosafrol
    • beta-Isosafrole
    • 120-58-1
    • Isosafrol
    • (E)-Isosafrole
    • RCRA waste number U141
    • trans-Isosafrole
    • 5-(1-Propenyl)-1,3-benzodioxole
    • 4-Propenyl-1,2-methylenedioxybenzene
    • 1,3-Benzodioxole, 5-(1-propenyl)-
    • 4-Propenylcatechol methylene ether
    • Isosafrole (TGMX)
    • NSC 4884
    • 5-[(E)-prop-1-enyl]-1,3-benzodioxole
    • 6-(1-Propenyl)-1,3-benzodioxole
    • CCRIS 353
    • 1,2-Methylenedioxy-4-propenylbenzene
    • Benzene, 1,2-(methylenedioxy)-4-propenyl-
    • 4043-71-4
    • 3,4-(Methylenedioxy)-1-propenylbenzene
    • HSDB 2862
    • EINECS 204-410-2
    • .beta.-Isosafrole
    • 1,3-Benzodioxole, 5-(1-propenyl)-, (E)-
    • 3,4-Methylenedioxy-1-propenyl benzene
    • BRN 0082640
    • Benzene, 1,2-(methylenedioxy)-4-propenyl-, (E)-
    • 5-[(E)-prop-1-enyl]benzo[1,3]dioxole
    • AI3-02068
    • trans-1,2-(Methylenedioxy)-4-propenylbenzene
    • DTXCID00767
    • 1,3-Benzodioxole, 5-(1-propen-1-yl)-
    • MLS001055464
    • 94BY31ALL6
    • CHEBI:6054
    • DTXSID2020767
    • 5-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole
    • 5-19-01-00552 (Beilstein Handbook Reference)
    • W6337429LF
    • 5-Prop-1-enyl-1,3-benzodioxole
    • SMR001227197
    • ISOSAFROLE (IARC)
    • ISOSAFROLE [IARC]
    • 1,2-(Methylenedioxy)-4-propenylbenzene
    • 5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
    • CAS-120-58-1
    • 5-((E)-prop-1-enyl)-1,3-benzodioxole
    • 5-((1E)-prop-1-en-1-yl)-2H-1,3-benzodioxole
    • RCRA waste no. U141
    • UNII-94BY31ALL6
    • NSC-4884
    • UNII-W6337429LF
    • 5-(1-Propen-1-yl)-1,3-benzodioxole
    • 5-((1E)-1-propenyl)-1,3-benzodioxole
    • ISOSAFROLE [MI]
    • Spectrum5_000388
    • ISOSAFROLE [HSDB]
    • ISOSAFROLE, TRANS-
    • 1,3-Benzodioxole, 5-(1E)-1-propen-1-yl-
    • BSPBio_002813
    • SPECTRUM300533
    • 5(1Propenyl)1,3benzodioxole
    • 6(1Propenyl)1,3benzodioxole
    • SCHEMBL266169
    • ISOSAFROLE (PROHIBITED)
    • CHEMBL487603
    • cid_637796
    • 1,3Benzodioxole, 5(1propenyl)
    • 4Propenylcatechol methylene ether
    • BDBM74206
    • 1,2Methylenedioxy4propenylbenzene
    • 4Propenyl1,2methylenedioxybenzene
    • 3,4Methylenedioxy1propenyl benzene
    • DTXSID201316597
    • HMS1373B16
    • ISOSAFROLE TRANS-FORM [MI]
    • 3,4(Methylenedioxy)1propenylbenzene
    • 3,4-(Methylenedioxy)propenylbenzene
    • Tox21_201783
    • Tox21_302946
    • 5-trans-propenyl-benzo-1,3-dioxole
    • BBL027540
    • CCG-38570
    • STK801280
    • AKOS001684145
    • ISOSAFROLE (PROHIBITED) [FHFI]
    • SDCCGMLS-0066561.P001
    • 4-PROPENYLCATECHOLMETHYLENE ETHER
    • NCGC00090700-01
    • NCGC00090700-02
    • NCGC00090700-03
    • NCGC00090700-04
    • NCGC00090700-05
    • NCGC00090700-06
    • NCGC00256538-01
    • NCGC00259332-01
    • 1,3-BENZODIOXOLE,5-(1-PROPENYL)-
    • 3,4-METHYLENEDIOXY-1-PROPENYLBENZENE
    • 5-(PROPEN-1-YL)-1,3-BENZODIOXOLE
    • 5-[(1E)-1-Propenyl]-1,3-benzodioxole #
    • BENZENE,1,2-(METHYLENEDIOXY)-4-PROPENYL
    • SR-05000002391
    • Q1088741
    • SR-05000002391-1
    • BRD-K44005821-001-07-4
    • InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2
1 3

Botanical

Name CAS Botanical Proportion
Cinnamomum parthenoxylon (Vietnam) 1b Cinnamomum parthenoxylon (Jack) Nees, fam. Lauraceae 0.05%
Tagetes filifolia (Peru) Tagetes filifolia Lag., fam. Asteraceae (Compositae) 0.1%
Tagetes (Italy) 1b 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.32%
Lantana camara (India) 1b flower 90046-17-6 Lantana camara L., fam. Verbenaceae 0.1%