Kinocoumarin

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  • Identifiers

    CAS number
    119139-65-0

    Molecular formula
    C24H28O4

    SMILES
    CC1(C(=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 56.62%
    Fruity 41.59%
    Herbal 41.09%
    Dry 38.43%
    Spicy 37.38%
    Sweet 31.68%
    Amber 28.62%
    Citrus 28.3%
    Phenolic 28.24%
    Musk 27.63%

     

    Flavor
    Bitter 61.13%
    Woody 25.16%
    Camphor 22.86%
    Herbal 20.75%
    Cedarleaf 20.02%
    Heather 19.11%
    Broom 19.03%
    Parsley 18.91%
    Red fruit 18.88%
    Ripe apricot 18.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    7.61 (neutral)

    Molecular weight
    380.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    565°C

    Flash point

    • 205.55 ˚C est.

  • Synonyms

    • Kinocoumarin
    • 6A5C8UK4RE
    • CHEBI:85125
    • 2,2-Dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-5-oxidanyl-pyrano(3,2-g)chromen-8-one
    • 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,10-bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl-
    • 7,10-Bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:5,4-b')dipyran-2-one
    • 5-hydroxy-2,2-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
    • 5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one
    • 5-hydroxy-2,2-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano(3,2-g)chromen-8-one
    • 5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano(3,2-g)chromen-2-one
    • 7,10-Bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one
    • RefChem:151271
    • 119139-65-0
    • UNII-6A5C8UK4RE
    • DTXSID501114823
    • Q27158342
    • 5-Hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one
    • 7,10-Bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-ba(2)]dipyran-2-one
    • 119139-65-0

  • Applications

    Kinocoumarin (CAS 119139-65-0) is a coumarin-type compound evaluated for a range of industrial applications, including use as an odorant/fragrance ingredient in perfumery and flavoring, and as an odorant or fragrance component in cosmetics and personal care products; it is also used or considered as a synthetic intermediate in pharmaceutical manufacturing and other specialty chemicals; as a building block or functional additive in polymers and plastics; studied for coatings and inks as a colorant or photoinitiator in UV-curing systems; and explored for electronic/photonic applications as a dye or fluorophore in sensing or display contexts. Actual use is subject to regional regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.9
    methanol 11.31
    isopropanol 12.3
    water 0.01
    ethyl acetate 30.34
    n-propanol 19.68
    acetone 39.25
    n-butanol 16.38
    acetonitrile 15.53
    DMF 205.11
    toluene 29.05
    isobutanol 17.74
    1,4-dioxane 64.36
    methyl acetate 38.86
    THF 202.25
    2-butanone 56.27
    n-pentanol 17.76
    sec-butanol 15.24
    n-hexane 0.96
    ethylene glycol 3.98
    NMP 327.1
    cyclohexane 1.13
    DMSO 93.66
    n-butyl acetate 38.7
    n-octanol 11.14
    chloroform 151.71
    n-propyl acetate 33.12
    acetic acid 40.48
    dichloromethane 127.6
    cyclohexanone 101.61
    propylene glycol 13.29
    isopropyl acetate 25.51
    DMAc 216.45
    2-ethoxyethanol 33.51
    isopentanol 16.27
    n-heptane 0.82
    ethyl formate 23.3
    1,2-dichloroethane 69.86
    n-hexanol 20.55
    2-methoxyethanol 54.37
    isobutyl acetate 31.01
    tetrachloromethane 8.06
    n-pentyl acetate 37.64
    transcutol 94.76
    n-heptanol 14.49
    ethylbenzene 14.09
    MIBK 29.55
    2-propoxyethanol 69.13
    tert-butanol 13.66
    MTBE 12.83
    2-butoxyethanol 42.4
    propionic acid 35.14
    o-xylene 15.2
    formic acid 11.33
    diethyl ether 12.56
    m-xylene 19.76
    p-xylene 21.26
    chlorobenzene 47.78
    dimethyl carbonate 39.64
    n-octane 0.43
    formamide 19.56
    cyclopentanone 172.08
    2-pentanone 40.44
    anisole 35.34
    cyclopentyl methyl ether 59.68
    gamma-butyrolactone 177.46
    1-methoxy-2-propanol 58.21
    pyridine 99.79
    3-pentanone 36.19
    furfural 124.16
    n-dodecane 0.4
    diethylene glycol 40.0
    diisopropyl ether 4.48
    tert-amyl alcohol 15.15
    acetylacetone 53.49
    n-hexadecane 0.49
    acetophenone 50.04
    methyl propionate 49.99
    isopentyl acetate 40.64
    trichloroethylene 195.9
    n-nonanol 12.17
    cyclohexanol 22.53
    benzyl alcohol 36.79
    2-ethylhexanol 15.33
    isooctanol 13.6
    dipropyl ether 15.19
    1,2-dichlorobenzene 45.18
    ethyl lactate 26.99
    propylene carbonate 85.51
    n-methylformamide 52.64
    2-pentanol 11.44
    n-pentane 0.67
    1-propoxy-2-propanol 52.58
    1-methoxy-2-propyl acetate 63.87
    2-(2-methoxypropoxy) propanol 51.05
    mesitylene 9.2
    ε-caprolactone 99.39
    p-cymene 11.06
    epichlorohydrin 203.18
    1,1,1-trichloroethane 46.87
    2-aminoethanol 12.87
    morpholine-4-carbaldehyde 222.36
    sulfolane 248.26
    2,2,4-trimethylpentane 0.75
    2-methyltetrahydrofuran 83.48
    n-hexyl acetate 41.15
    isooctane 0.51
    2-(2-butoxyethoxy)ethanol 52.17
    sec-butyl acetate 24.9
    tert-butyl acetate 30.25
    decalin 1.6
    glycerin 22.67
    diglyme 86.97
    acrylic acid 38.03
    isopropyl myristate 14.8
    n-butyric acid 38.48
    acetyl acetate 24.86
    di(2-ethylhexyl) phthalate 29.97
    ethyl propionate 29.36
    nitromethane 71.54
    1,2-diethoxyethane 29.64
    benzonitrile 40.13
    trioctyl phosphate 17.91
    1-bromopropane 25.85
    gamma-valerolactone 233.62
    n-decanol 8.25
    triethyl phosphate 22.12
    4-methyl-2-pentanol 9.46
    propionitrile 20.82
    vinylene carbonate 81.98
    1,1,2-trichlorotrifluoroethane 129.99
    DMS 54.87
    cumene 10.87
    2-octanol 9.44
    2-hexanone 38.04
    octyl acetate 21.78
    limonene 13.71
    1,2-dimethoxyethane 56.84
    ethyl orthosilicate 20.11
    tributyl phosphate 20.38
    diacetone alcohol 46.11
    N,N-dimethylaniline 33.37
    acrylonitrile 32.41
    aniline 40.84
    1,3-propanediol 19.28
    bromobenzene 46.49
    dibromomethane 64.76
    1,1,2,2-tetrachloroethane 136.84
    2-methyl-cyclohexyl acetate 41.54
    tetrabutyl urea 31.31
    diisobutyl methanol 8.33
    2-phenylethanol 44.97
    styrene 16.39
    dioctyl adipate 31.97
    dimethyl sulfate 79.32
    ethyl butyrate 29.25
    methyl lactate 44.05
    butyl lactate 38.28
    diethyl carbonate 21.12
    propanediol butyl ether 38.97
    triethyl orthoformate 26.69
    p-tert-butyltoluene 10.52
    methyl 4-tert-butylbenzoate 54.48
    morpholine 103.07
    tert-butylamine 6.02
    n-dodecanol 5.65
    dimethoxymethane 80.7
    ethylene carbonate 58.14
    cyrene 82.96
    2-ethoxyethyl acetate 58.04
    2-ethylhexyl acetate 35.5
    1,2,4-trichlorobenzene 71.75
    4-methylpyridine 94.37
    dibutyl ether 9.51
    2,6-dimethyl-4-heptanol 8.33
    DEF 65.37
    dimethyl isosorbide 113.23
    tetrachloroethylene 65.18
    eugenol 53.92
    triacetin 53.42
    span 80 47.32
    1,4-butanediol 9.41
    1,1-dichloroethane 51.49
    2-methyl-1-pentanol 19.2
    methyl formate 42.16
    2-methyl-1-butanol 18.21
    n-decane 0.73
    butyronitrile 20.62
    3,7-dimethyl-1-octanol 12.38
    1-chlorooctane 5.9
    1-chlorotetradecane 2.35
    n-nonane 0.58
    undecane 0.52
    tert-butylcyclohexane 1.44
    cyclooctane 0.45
    cyclopentanol 36.87
    tetrahydropyran 52.05
    tert-amyl methyl ether 14.5
    2,5,8-trioxanonane 63.73
    1-hexene 6.01
    2-isopropoxyethanol 29.57
    2,2,2-trifluoroethanol 14.84
    methyl butyrate 39.63

    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