cis-3-Butylidene-4,5-dihydrophthalide

  • Identifiers

    CAS number
    81944-09-4

    Molecular formula
    C12H14O2

    SMILES
    CCC/C=C\1/C2=C(C=CCC2)C(=O)O1

    Retention indicies (RI)

    • DB5: 1730.0
    • Carbowax: 2603.0

  • Odor profile

    herbal 71.17%
    spicy 57.0%
    celery 48.54%
    mint 43.36%
    coconut 37.06%
    lactonic 36.13%
    green 34.83%
    coumarinic 28.88%
    sweet 27.1%
    fruity 26.43%

    Scent© AI

  • Properties

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

    Molecular weight
    190.24 g/mol

  • Synonyms

    • Ligustilide
    • 4431-01-0
    • (Z)-Ligustilide
    • 81944-09-4
    • Ligustilide A
    • Z-ligustilide
    • 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3Z)-
    • cis-ligustilide
    • (Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
    • 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-
    • (3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one
    • 10HE68JD06
    • 3-butylidene-4,5-dihydrophthalide
    • CHEMBL481246
    • CHEBI:68232
    • 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (Z)-
    • (3Z)-3-BUTYLIDENE-4,5-DIHYDRO-1(3H)-ISOBENZOFURANONE
    • trans-ligustilide
    • DTXSID40863398
    • Ligusticide
    • Ligustilide?
    • MFCD01861511
    • Ligustilide, (E)-
    • Spectrum5_000551
    • (3E)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
    • 3-Butyliden-4,5-dihydro-3H-isobenzofuran-1-one
    • UNII-10HE68JD06
    • Z-Ligustilide, in acetonitrile
    • SCHEMBL11967666
    • Ligustilide, >=98% (HPLC)
    • DTXCID00812024
    • BCP09458
    • HY-N0401
    • BDBM50441016
    • s9385
    • AKOS006276856
    • AC-8049
    • CCG-266505
    • CS-5299
    • FL40394
    • FL65531
    • 1ST40092
    • AS-15334
    • DA-64972
    • DA-79127
    • C16987
    • F30153
    • BRD-K48875051-001-01-0
    • Q27136725
    • (1E)-2-(4-Chlorophenyl)-3-(4-morpholinyl)-N-[(Z)-4-pyridinylmethylidene]-3-thioxo-1-propen-1-amine
    • 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone;1(3H)-Isobenzofuranone,3-butylidene-4,5-dihydro-;(3Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
    • 694-690-6
    • 809-243-4
1 4

Botanical

Name CAS Botanical Proportion
Celery seed (China) 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.41%
Lovage root (France) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 67.5%
Lovage root (China) 1 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 61.79%
Lovage root (China) 2 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 62.38%
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 3.5%
Lovage seed (France) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 5.6%
Geum montanum root Geum montanum L., fam. Rosaceae 14.87%
Lovage leaf (Lithuania) Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 22.41%
Lovage stem (Lithuania) Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 13.46%
Lovage root (Lithuania) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 54.51%