Licopyranocoumarin

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  • Identifiers

    CAS number
    117038-80-9

    Molecular formula
    C21H20O7

    SMILES
    CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO

    Safety labels

  • Odor profile

    Fragrance
    Sweet 44.72%
    Phenolic 44.62%
    Vanilla 42.18%
    Odorless 37.61%
    Creamy 30.69%
    Powdery 28.15%
    Balsamic 25.68%
    Spicy 25.31%
    Milky 23.59%
    Smoky 23.01%

     

    Flavor
    Bitter 91.07%
    Bland 23.48%
    Odorless 21.19%
    Parsley 20.57%
    Sweet-like 20.49%
    Cedarleaf 20.11%
    Lovage 19.68%
    Eugenol 19.62%
    Ripe apricot 19.12%
    Red fruit 18.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.58 (weak base)

    Molecular weight
    384.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1106°C

    Melting point expt.

    • 137 °C

    Flash point

    • 287.21 ˚C est.

  • Synonyms

    • Licopyranocoumarin
    • 117038-80-9
    • 7-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-5-methoxy-2-methyl-3,4-dihydropyrano[3,2-g]chromen-8-one
    • 121249-16-9
    • 4X8VZO798F
    • 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-8-methyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one
    • 2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3-(2,4-dihydroxyphenyl)-7,8-dihydro-8-(hydroxymethyl)-5-methoxy-8-methyl-, (+)-
    • GU-7
    • UNII-4X8VZO798F
    • GU 7
    • CHEMBL597425
    • orb1682213
    • SCHEMBL2221932
    • SCHEMBL29439925
    • DTXSID20922255
    • CHEBI:175896
    • LMPK12160021
    • AKOS040761984
    • 3-(3,4-Dihydroxyphenyl)-8-hydroxymethyl-8-methyl-5-methoxy-6,7-dihydro-2H,8H-benzo(1,2-b-5,4-b')dipyran-2-one
    • DA-54916
    • HY-119804
    • CS-0078048
    • Q27260633
    • (+)-3-(2,4-Dihydroxyphenyl)-7,8-dihydro-8-(hydroxymethyl)-5-methoxy-8-methyl-2H,6H-benzo[1,2-b:5,4-b inverted exclamation marka]dipyran-2-one
    • 2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3-(2,4-dihydroxyphenyl)-7,8-dihydro-8-(hydroxymethyl)-5-methoxy-8-methyl-
    • 3-(2,4-Dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-8-methyl-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-2-one
    • 117038-80-9

  • Applications

    Licopyranocoumarin (CAS 117038-80-9) is primarily used as a fragrance ingredient and odorant in perfumery and cosmetics, where it can contribute scent notes and may function as a fragrance fixative in complex formulations. It may also be used as a chemical intermediate or building block in organic synthesis for specialty chemicals, including potential routes toward pharmaceutical or agrochemical products. In household products such as cleaners and air fresheners, it can be incorporated as part of the fragrance system. In industrial applications, it may serve as a precursor for further derivatives in the synthesis of specialty polymers or coatings, subject to formulation constraints and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.49
    methanol 12.36
    isopropanol 11.52
    water 0.01
    ethyl acetate 14.25
    n-propanol 13.77
    acetone 36.77
    n-butanol 9.99
    acetonitrile 9.13
    DMF 90.86
    toluene 1.02
    isobutanol 7.97
    1,4-dioxane 23.91
    methyl acetate 19.76
    THF 97.42
    2-butanone 36.33
    n-pentanol 4.41
    sec-butanol 8.32
    n-hexane 0.04
    ethylene glycol 7.48
    NMP 55.68
    cyclohexane 0.1
    DMSO 205.35
    n-butyl acetate 6.66
    n-octanol 1.44
    chloroform 14.43
    n-propyl acetate 7.68
    acetic acid 52.19
    dichloromethane 12.0
    cyclohexanone 35.93
    propylene glycol 7.23
    isopropyl acetate 8.54
    DMAc 126.1
    2-ethoxyethanol 30.35
    isopentanol 7.57
    n-heptane 0.05
    ethyl formate 12.26
    1,2-dichloroethane 10.03
    n-hexanol 2.85
    2-methoxyethanol 76.04
    isobutyl acetate 3.84
    tetrachloromethane 0.95
    n-pentyl acetate 5.14
    transcutol 43.22
    n-heptanol 2.37
    ethylbenzene 0.46
    MIBK 8.75
    2-propoxyethanol 30.27
    tert-butanol 10.97
    MTBE 4.57
    2-butoxyethanol 14.42
    propionic acid 17.0
    o-xylene 0.81
    formic acid 24.34
    diethyl ether 6.06
    m-xylene 0.66
    p-xylene 0.67
    chlorobenzene 1.68
    dimethyl carbonate 16.68
    n-octane 0.03
    formamide 39.11
    cyclopentanone 59.38
    2-pentanone 20.23
    anisole 3.31
    cyclopentyl methyl ether 10.01
    gamma-butyrolactone 56.57
    1-methoxy-2-propanol 42.77
    pyridine 15.26
    3-pentanone 13.5
    furfural 31.27
    n-dodecane 0.06
    diethylene glycol 31.33
    diisopropyl ether 1.04
    tert-amyl alcohol 7.93
    acetylacetone 24.82
    n-hexadecane 0.07
    acetophenone 6.09
    methyl propionate 18.68
    isopentyl acetate 6.91
    trichloroethylene 24.16
    n-nonanol 1.81
    cyclohexanol 6.76
    benzyl alcohol 6.17
    2-ethylhexanol 1.81
    isooctanol 2.18
    dipropyl ether 2.81
    1,2-dichlorobenzene 1.94
    ethyl lactate 8.24
    propylene carbonate 16.01
    n-methylformamide 42.25
    2-pentanol 4.26
    n-pentane 0.06
    1-propoxy-2-propanol 16.37
    1-methoxy-2-propyl acetate 15.61
    2-(2-methoxypropoxy) propanol 15.9
    mesitylene 0.4
    ε-caprolactone 25.78
    p-cymene 0.69
    epichlorohydrin 64.75
    1,1,1-trichloroethane 5.56
    2-aminoethanol 12.03
    morpholine-4-carbaldehyde 59.79
    sulfolane 77.22
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 20.23
    n-hexyl acetate 5.11
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 18.41
    sec-butyl acetate 4.51
    tert-butyl acetate 8.08
    decalin 0.07
    glycerin 22.95
    diglyme 38.85
    acrylic acid 18.83
    isopropyl myristate 2.46
    n-butyric acid 21.68
    acetyl acetate 9.01
    di(2-ethylhexyl) phthalate 4.02
    ethyl propionate 8.07
    nitromethane 86.66
    1,2-diethoxyethane 9.36
    benzonitrile 4.3
    trioctyl phosphate 2.91
    1-bromopropane 3.28
    gamma-valerolactone 85.31
    n-decanol 1.34
    triethyl phosphate 4.99
    4-methyl-2-pentanol 2.53
    propionitrile 9.74
    vinylene carbonate 15.79
    1,1,2-trichlorotrifluoroethane 52.33
    DMS 9.35
    cumene 0.39
    2-octanol 1.25
    2-hexanone 8.85
    octyl acetate 3.45
    limonene 0.97
    1,2-dimethoxyethane 40.22
    ethyl orthosilicate 4.23
    tributyl phosphate 3.67
    diacetone alcohol 19.43
    N,N-dimethylaniline 2.52
    acrylonitrile 16.22
    aniline 5.02
    1,3-propanediol 25.88
    bromobenzene 1.18
    dibromomethane 5.12
    1,1,2,2-tetrachloroethane 20.0
    2-methyl-cyclohexyl acetate 5.19
    tetrabutyl urea 6.07
    diisobutyl methanol 1.44
    2-phenylethanol 5.99
    styrene 0.55
    dioctyl adipate 5.35
    dimethyl sulfate 31.91
    ethyl butyrate 5.59
    methyl lactate 19.8
    butyl lactate 7.19
    diethyl carbonate 4.78
    propanediol butyl ether 8.7
    triethyl orthoformate 5.62
    p-tert-butyltoluene 0.62
    methyl 4-tert-butylbenzoate 8.68
    morpholine 42.1
    tert-butylamine 2.46
    n-dodecanol 1.01
    dimethoxymethane 53.8
    ethylene carbonate 13.71
    cyrene 16.44
    2-ethoxyethyl acetate 11.11
    2-ethylhexyl acetate 4.69
    1,2,4-trichlorobenzene 3.57
    4-methylpyridine 10.56
    dibutyl ether 1.97
    2,6-dimethyl-4-heptanol 1.44
    DEF 24.15
    dimethyl isosorbide 22.71
    tetrachloroethylene 10.06
    eugenol 9.73
    triacetin 9.6
    span 80 9.48
    1,4-butanediol 6.44
    1,1-dichloroethane 6.86
    2-methyl-1-pentanol 4.05
    methyl formate 29.02
    2-methyl-1-butanol 7.11
    n-decane 0.08
    butyronitrile 7.57
    3,7-dimethyl-1-octanol 1.87
    1-chlorooctane 0.58
    1-chlorotetradecane 0.28
    n-nonane 0.06
    undecane 0.07
    tert-butylcyclohexane 0.06
    cyclooctane 0.03
    cyclopentanol 10.51
    tetrahydropyran 15.03
    tert-amyl methyl ether 4.16
    2,5,8-trioxanonane 27.6
    1-hexene 0.29
    2-isopropoxyethanol 14.16
    2,2,2-trifluoroethanol 15.39
    methyl butyrate 11.48

    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