Coumurrayin

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  • Identifiers

    CAS number
    17245-25-9

    Molecular formula
    C16H18O4

    SMILES
    CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 51.01%
    Herbal 50.83%
    Woody 37.91%
    Sweet 35.82%
    Fruity 34.18%
    Phenolic 32.69%
    Dry 29.04%
    Warm 27.71%
    Mint 25.12%
    Tobacco 24.99%

     

    Flavor
    Bitter 64.59%
    Spice 23.58%
    Herbal 21.86%
    Parsley 21.6%
    Lovage 20.15%
    Cedarleaf 19.58%
    Heather 19.11%
    Broom 18.9%
    Green pepper 18.87%
    Ripe apricot 18.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.82 (neutral)

    Molecular weight
    274.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    431°C

    Flash point

    • 163.95 ˚C est.

  • Synonyms

    • Coumurrayin
    • 17245-25-9
    • 5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one
    • Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-
    • RefChem:128262
    • CHEMBL3235998
    • 2H-1-Benzopyran-2-one, 5,7-dimethoxy-8-(3-methyl-2-butenyl)- ; Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-
    • orb1682889
    • SCHEMBL16341040
    • DTXSID30938160
    • SAA24525
    • BDBM50008742
    • MFCD20274605
    • AKOS032948534
    • FS-10475
    • CS-0023981
    • H63519
    • 5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one
    • 17245-25-9

  • Applications

    Coumurrayin, CAS 17245-25-9, is primarily used as an odorant and fragrance fixative in perfumery and cosmetics; it is also a common synthetic intermediate for fragrance compounds and coumarin derivatives in the chemical industry; in addition, it may be employed in consumer care and household products to impart fragrance, such as detergents and air fresheners; in coatings, inks, and surface finishes, it can serve as a fragrance additive or an intermediate for the synthesis of fragrance compounds; and in industrial manufacturing, it is considered an intermediate for the synthesis of fragrance compounds and related products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 28.74
    methanol 26.63
    isopropanol 20.6
    water 0.02
    ethyl acetate 61.29
    n-propanol 26.91
    acetone 80.98
    n-butanol 25.66
    acetonitrile 43.51
    DMF 271.66
    toluene 39.97
    isobutanol 23.83
    1,4-dioxane 121.63
    methyl acetate 84.53
    THF 254.31
    2-butanone 75.26
    n-pentanol 20.14
    sec-butanol 19.9
    n-hexane 0.75
    ethylene glycol 12.73
    NMP 296.71
    cyclohexane 2.38
    DMSO 156.78
    n-butyl acetate 39.5
    n-octanol 7.49
    chloroform 330.52
    n-propyl acetate 41.37
    acetic acid 89.04
    dichloromethane 365.99
    cyclohexanone 139.0
    propylene glycol 15.17
    isopropyl acetate 34.52
    DMAc 310.93
    2-ethoxyethanol 57.57
    isopentanol 27.65
    n-heptane 0.65
    ethyl formate 42.62
    1,2-dichloroethane 231.61
    n-hexanol 18.98
    2-methoxyethanol 110.0
    isobutyl acetate 32.57
    tetrachloromethane 17.24
    n-pentyl acetate 26.43
    transcutol 183.27
    n-heptanol 10.93
    ethylbenzene 17.02
    MIBK 33.99
    2-propoxyethanol 72.84
    tert-butanol 31.89
    MTBE 28.0
    2-butoxyethanol 40.37
    propionic acid 47.54
    o-xylene 23.57
    formic acid 26.37
    diethyl ether 27.55
    m-xylene 24.84
    p-xylene 26.01
    chlorobenzene 75.16
    dimethyl carbonate 57.69
    n-octane 0.35
    formamide 55.8
    cyclopentanone 205.28
    2-pentanone 53.28
    anisole 51.15
    cyclopentyl methyl ether 80.47
    gamma-butyrolactone 218.07
    1-methoxy-2-propanol 67.71
    pyridine 168.39
    3-pentanone 47.26
    furfural 198.72
    n-dodecane 0.45
    diethylene glycol 63.92
    diisopropyl ether 6.71
    tert-amyl alcohol 26.12
    acetylacetone 83.58
    n-hexadecane 0.55
    acetophenone 57.54
    methyl propionate 71.15
    isopentyl acetate 43.35
    trichloroethylene 465.69
    n-nonanol 8.41
    cyclohexanol 36.36
    benzyl alcohol 52.58
    2-ethylhexanol 15.24
    isooctanol 10.72
    dipropyl ether 14.12
    1,2-dichlorobenzene 69.44
    ethyl lactate 27.52
    propylene carbonate 98.58
    n-methylformamide 81.91
    2-pentanol 14.0
    n-pentane 0.68
    1-propoxy-2-propanol 40.53
    1-methoxy-2-propyl acetate 57.84
    2-(2-methoxypropoxy) propanol 50.8
    mesitylene 11.0
    ε-caprolactone 122.9
    p-cymene 11.49
    epichlorohydrin 370.97
    1,1,1-trichloroethane 114.54
    2-aminoethanol 23.22
    morpholine-4-carbaldehyde 239.66
    sulfolane 234.29
    2,2,4-trimethylpentane 1.1
    2-methyltetrahydrofuran 132.4
    n-hexyl acetate 29.8
    isooctane 0.65
    2-(2-butoxyethoxy)ethanol 58.46
    sec-butyl acetate 28.89
    tert-butyl acetate 39.36
    decalin 2.19
    glycerin 35.78
    diglyme 129.8
    acrylic acid 58.06
    isopropyl myristate 12.48
    n-butyric acid 58.6
    acetyl acetate 49.05
    di(2-ethylhexyl) phthalate 23.19
    ethyl propionate 39.23
    nitromethane 167.27
    1,2-diethoxyethane 41.21
    benzonitrile 58.52
    trioctyl phosphate 12.53
    1-bromopropane 57.85
    gamma-valerolactone 257.98
    n-decanol 6.4
    triethyl phosphate 25.58
    4-methyl-2-pentanol 10.98
    propionitrile 39.66
    vinylene carbonate 105.17
    1,1,2-trichlorotrifluoroethane 205.17
    DMS 58.39
    cumene 12.22
    2-octanol 6.18
    2-hexanone 39.11
    octyl acetate 17.0
    limonene 14.29
    1,2-dimethoxyethane 108.03
    ethyl orthosilicate 24.12
    tributyl phosphate 17.31
    diacetone alcohol 52.96
    N,N-dimethylaniline 35.02
    acrylonitrile 63.75
    aniline 69.55
    1,3-propanediol 40.38
    bromobenzene 74.5
    dibromomethane 171.49
    1,1,2,2-tetrachloroethane 320.58
    2-methyl-cyclohexyl acetate 40.33
    tetrabutyl urea 24.06
    diisobutyl methanol 9.48
    2-phenylethanol 46.37
    styrene 22.68
    dioctyl adipate 27.46
    dimethyl sulfate 96.01
    ethyl butyrate 33.56
    methyl lactate 43.26
    butyl lactate 26.58
    diethyl carbonate 29.78
    propanediol butyl ether 29.14
    triethyl orthoformate 28.92
    p-tert-butyltoluene 10.17
    methyl 4-tert-butylbenzoate 44.54
    morpholine 173.82
    tert-butylamine 14.49
    n-dodecanol 4.91
    dimethoxymethane 132.56
    ethylene carbonate 79.05
    cyrene 70.67
    2-ethoxyethyl acetate 52.4
    2-ethylhexyl acetate 34.86
    1,2,4-trichlorobenzene 92.88
    4-methylpyridine 146.99
    dibutyl ether 10.37
    2,6-dimethyl-4-heptanol 9.48
    DEF 93.09
    dimethyl isosorbide 100.88
    tetrachloroethylene 164.5
    eugenol 50.24
    triacetin 45.89
    span 80 35.8
    1,4-butanediol 13.98
    1,1-dichloroethane 131.53
    2-methyl-1-pentanol 25.61
    methyl formate 74.93
    2-methyl-1-butanol 25.74
    n-decane 0.64
    butyronitrile 38.18
    3,7-dimethyl-1-octanol 11.03
    1-chlorooctane 5.15
    1-chlorotetradecane 2.45
    n-nonane 0.49
    undecane 0.53
    tert-butylcyclohexane 1.79
    cyclooctane 0.64
    cyclopentanol 50.13
    tetrahydropyran 91.06
    tert-amyl methyl ether 23.96
    2,5,8-trioxanonane 91.38
    1-hexene 5.78
    2-isopropoxyethanol 40.72
    2,2,2-trifluoroethanol 37.23
    methyl butyrate 53.81

    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