Dehydroindicolactone

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  • Identifiers

    CAS number
    87838-97-9

    Molecular formula
    C21H18O6

    SMILES
    CC1=CC(OC1=O)C/C(=C/COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)/C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 42.08%
    Sweet 32.09%
    Floral 31.04%
    Caramellic 26.92%
    Spicy 25.83%
    Berry 25.13%
    Vanilla 23.79%
    Roasted 23.59%
    Powdery 22.04%
    Creamy 21.26%

     

    Flavor
    Bitter 80.9%
    Lovage 19.99%
    Parsley 19.51%
    Cedarleaf 19.08%
    Odorless 18.73%
    Heather 18.25%
    Ripe apricot 18.19%
    Leaves 18.1%
    Sweet-like 18.03%
    Broom 17.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    6.9 (neutral)

    Molecular weight
    366.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    842°C

    Flash point

    • 245.29 ˚C est.

  • Synonyms

    • Clausenacoumarine
    • 87838-97-9
    • Dehydroindicolactone
    • 9-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((4-(2,5-dihydro-4-methyl-5-oxo-2-furanyl)-3-methyl-2-butenyl)oxy)-, (+)-
    • 9-((E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy)furo(3,2-g)chromen-7-one
    • RefChem:131518
    • Wampetin
    • Indicolactone
    • MEGxp0_001207
    • orb1992547
    • SCHEMBL19346055
    • SCHEMBL31232680
    • AKOS040734167
    • (E)-9-((3-Methyl-4-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)but-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
    • 87838-97-9

  • Applications

    Dehydroindicolactone (CAS 87838-97-9) is used primarily as a fragrance-related compound and as an intermediate in organic synthesis. In perfumery and cosmetics, it may function as a fragrance ingredient or odorant and contribute to scent profiles, while in household products it can help shape fragrance formulations. In industrial manufacturing, it serves as a specialty intermediate or processing aid in the synthesis of other chemicals, and in polymers/plastics it can act as a precursor or additive for niche formulations. Its use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.03
    methanol 5.36
    isopropanol 4.93
    water 0.02
    ethyl acetate 18.31
    n-propanol 7.45
    acetone 23.59
    n-butanol 8.91
    acetonitrile 10.65
    DMF 28.96
    toluene 15.53
    isobutanol 7.07
    1,4-dioxane 27.41
    methyl acetate 24.61
    THF 65.67
    2-butanone 36.91
    n-pentanol 10.1
    sec-butanol 9.91
    n-hexane 0.24
    ethylene glycol 2.45
    NMP 38.96
    cyclohexane 0.62
    DMSO 42.86
    n-butyl acetate 9.74
    n-octanol 4.06
    chloroform 90.87
    n-propyl acetate 14.05
    acetic acid 29.46
    dichloromethane 104.98
    cyclohexanone 46.67
    propylene glycol 4.1
    isopropyl acetate 12.59
    DMAc 98.87
    2-ethoxyethanol 25.71
    isopentanol 11.17
    n-heptane 0.29
    ethyl formate 9.55
    1,2-dichloroethane 39.28
    n-hexanol 6.48
    2-methoxyethanol 27.78
    isobutyl acetate 9.66
    tetrachloromethane 3.41
    n-pentyl acetate 10.93
    transcutol 78.26
    n-heptanol 5.96
    ethylbenzene 5.44
    MIBK 14.21
    2-propoxyethanol 25.91
    tert-butanol 7.06
    MTBE 7.24
    2-butoxyethanol 18.41
    propionic acid 16.86
    o-xylene 7.18
    formic acid 10.75
    diethyl ether 8.51
    m-xylene 6.49
    p-xylene 7.69
    chlorobenzene 15.59
    dimethyl carbonate 17.42
    n-octane 0.21
    formamide 19.87
    cyclopentanone 44.57
    2-pentanone 20.63
    anisole 14.41
    cyclopentyl methyl ether 17.43
    gamma-butyrolactone 46.02
    1-methoxy-2-propanol 24.63
    pyridine 53.34
    3-pentanone 22.56
    furfural 40.62
    n-dodecane 0.28
    diethylene glycol 19.35
    diisopropyl ether 2.27
    tert-amyl alcohol 11.34
    acetylacetone 29.08
    n-hexadecane 0.34
    acetophenone 21.22
    methyl propionate 21.49
    isopentyl acetate 11.68
    trichloroethylene 104.83
    n-nonanol 5.17
    cyclohexanol 13.36
    benzyl alcohol 20.94
    2-ethylhexanol 5.4
    isooctanol 5.81
    dipropyl ether 5.15
    1,2-dichlorobenzene 13.93
    ethyl lactate 12.03
    propylene carbonate 21.32
    n-methylformamide 12.72
    2-pentanol 7.09
    n-pentane 0.24
    1-propoxy-2-propanol 16.66
    1-methoxy-2-propyl acetate 19.18
    2-(2-methoxypropoxy) propanol 25.54
    mesitylene 2.91
    ε-caprolactone 38.61
    p-cymene 3.34
    epichlorohydrin 73.44
    1,1,1-trichloroethane 18.56
    2-aminoethanol 5.38
    morpholine-4-carbaldehyde 49.6
    sulfolane 56.93
    2,2,4-trimethylpentane 0.35
    2-methyltetrahydrofuran 27.25
    n-hexyl acetate 11.38
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 27.4
    sec-butyl acetate 10.95
    tert-butyl acetate 12.82
    decalin 0.48
    glycerin 11.28
    diglyme 50.35
    acrylic acid 20.2
    isopropyl myristate 5.93
    n-butyric acid 19.05
    acetyl acetate 15.43
    di(2-ethylhexyl) phthalate 9.93
    ethyl propionate 13.72
    nitromethane 49.72
    1,2-diethoxyethane 17.83
    benzonitrile 17.16
    trioctyl phosphate 5.8
    1-bromopropane 14.43
    gamma-valerolactone 63.91
    n-decanol 4.03
    triethyl phosphate 9.22
    4-methyl-2-pentanol 5.16
    propionitrile 13.13
    vinylene carbonate 24.14
    1,1,2-trichlorotrifluoroethane 49.58
    DMS 18.3
    cumene 3.42
    2-octanol 3.88
    2-hexanone 18.94
    octyl acetate 7.76
    limonene 4.02
    1,2-dimethoxyethane 35.7
    ethyl orthosilicate 8.4
    tributyl phosphate 7.38
    diacetone alcohol 22.4
    N,N-dimethylaniline 10.26
    acrylonitrile 19.48
    aniline 22.21
    1,3-propanediol 10.84
    bromobenzene 16.07
    dibromomethane 47.0
    1,1,2,2-tetrachloroethane 62.46
    2-methyl-cyclohexyl acetate 12.89
    tetrabutyl urea 11.46
    diisobutyl methanol 3.34
    2-phenylethanol 16.24
    styrene 6.86
    dioctyl adipate 12.1
    dimethyl sulfate 29.77
    ethyl butyrate 9.83
    methyl lactate 15.17
    butyl lactate 13.33
    diethyl carbonate 8.45
    propanediol butyl ether 13.11
    triethyl orthoformate 9.79
    p-tert-butyltoluene 2.8
    methyl 4-tert-butylbenzoate 18.94
    morpholine 31.29
    tert-butylamine 3.2
    n-dodecanol 3.19
    dimethoxymethane 29.53
    ethylene carbonate 18.69
    cyrene 29.94
    2-ethoxyethyl acetate 21.72
    2-ethylhexyl acetate 9.11
    1,2,4-trichlorobenzene 20.98
    4-methylpyridine 33.74
    dibutyl ether 5.49
    2,6-dimethyl-4-heptanol 3.34
    DEF 25.98
    dimethyl isosorbide 36.04
    tetrachloroethylene 37.0
    eugenol 21.45
    triacetin 22.95
    span 80 17.09
    1,4-butanediol 6.16
    1,1-dichloroethane 25.0
    2-methyl-1-pentanol 12.84
    methyl formate 12.16
    2-methyl-1-butanol 12.23
    n-decane 0.46
    butyronitrile 10.31
    3,7-dimethyl-1-octanol 5.17
    1-chlorooctane 2.4
    1-chlorotetradecane 1.23
    n-nonane 0.33
    undecane 0.35
    tert-butylcyclohexane 0.34
    cyclooctane 0.22
    cyclopentanol 11.78
    tetrahydropyran 20.92
    tert-amyl methyl ether 8.78
    2,5,8-trioxanonane 38.62
    1-hexene 1.88
    2-isopropoxyethanol 20.53
    2,2,2-trifluoroethanol 13.31
    methyl butyrate 16.28

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction