3-Butylidenephthalide

  • Identifiers

    CAS mumber
    551-08-6

    Molecular formula
    C12H12O2

    SMILES
    CCC/C=C\1/C2=CC=CC=C2C(=O)O1

    Retention indicies (RI)

    • Carbowax: 2545.0

  • Properties

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

    Molecular weight
    188.22 g/mol

  • Synonyms

    • 3-Butylidenephthalide
    • n-butylidenephthalide
    • (Z)-Butylidenephthalide
    • 72917-31-8
    • 551-08-6
    • Butylidenephthalide
    • BdPh
    • Z-butylidenephthalide
    • 1(3H)-Isobenzofuranone, 3-butylidene-, (3Z)-
    • 3-Butylideneisobenzofuran-1(3H)-one
    • (Z)-3-Butylidenephthalide
    • (3Z)-3-butylidene-2-benzofuran-1-one
    • CHEMBL249592
    • (3Z)-3-Butylidene-2-benzofuran-1(3H)-one
    • CHEBI:68233
    • 6GM611H175
    • NSC-325307
    • (Z)-3-butylideneisobenzofuran-1(3H)-one
    • 3-Butylidenephthalide, (Z)-
    • 1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-
    • 3-Butylidene Phthalide(Cis Trans mixture)
    • UNII-6GM611H175
    • 3-Butylidene-1(3H)-isobenzofuranone; Butylidenephthalide; Ligusticum Lactone; NSC 325307;
    • MFCD00047319
    • (E)-Butylidene phthalide
    • trans-3n-butylidenephthalide
    • SCHEMBL290482
    • DTXSID30993698
    • BUTYLIDENEPHTHALIDE, (Z)-
    • HY-N0336
    • BDBM50241315
    • NSC325307
    • s6493
    • (3Z)-3-butylideneisobenzofuran-1-one
    • AKOS024286816
    • FB19574
    • AC-34145
    • BS-49282
    • 1ST164634
    • CS-0008897
    • C16924
    • F17666
    • (3Z)-3-BUTYLIDENE-1(3H)-ISOBENZOFURANONE
    • 1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-, (Z)-
    • Q27136726
    • 3-Butylidene phthalide - mixture of cis and trans isomers
    • 3-Butylidene-1(3H)-isobenzofuranone;Butylidenephthalide;Ligusticum lactone
    • InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8
1 3

Botanical

Name CAS Botanical Proportion
Celery flower 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.3%
Celery seed 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 8.8%
Celery leaf 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.9%
Celery root 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.5%
Celery stem 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.6%
Celery seed (India) 2 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.64%
Geum montanum root Geum montanum L., fam. Rosaceae 1.93%