Liqcoumarin

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  • Identifiers

    CAS number
    36695-19-9

    Molecular formula
    C12H10O4

    SMILES
    CC1=CC(=O)OC2=C1C(=C(C=C2)C(=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 55.64%
    Phenolic 46.16%
    Burnt 36.19%
    Vanilla 33.96%
    Coumarinic 33.76%
    Powdery 33.35%
    Caramellic 32.45%
    Nutty 32.05%
    Balsamic 30.04%
    Creamy 28.84%

     

    Flavor
    Bitter 54.47%
    Sweet 31.52%
    Phenolic 25.05%
    Nutty 24.56%
    Odorless 23.78%
    Mild 23.14%
    Heliotropin 21.76%
    Tobacco 21.63%
    Fenugreek 21.37%
    Bread crust 21.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.26 (neutral)

    Molecular weight
    218.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    396°C

    Melting point expt.

    • 165 - 166 °C

    Flash point

    • 190.6 ˚C est.

  • Synonyms

    • Liqcoumarin
    • 6-Acetyl-5-hydroxy-4-methylcoumarin
    • UNII-6VBS1TD9FZ
    • 6VBS1TD9FZ
    • 2H-1-Benzopyran-2-one, 6-acetyl-5-hydroxy-4-methyl-
    • Coumarin, 6-acetyl-5-hydroxy-4-methyl-
    • RefChem:41441
    • 36695-19-9
    • 6-acetyl-5-hydroxy-4-methyl-2H-chromen-2-one
    • 6-ACETYL-5-HYDROXY-4-METHYLCHROMEN-2-ONE
    • 6-Acetyl-5-hydroxy-4-methyl-2H-1-benzopyran-2-one
    • orb1696441
    • SCHEMBL30266542
    • CHEBI:174104
    • DTXSID201235335
    • 6-acetyl-5-hydroxy-4-methyl coumarin
    • AKOS022506389
    • Q27265585
    • 36695-19-9

  • Applications

    Liqcoumarin (CAS 36695-19-9) is a liquid coumarin used across several industries as an aroma-related ingredient and processing aid: in perfumery it functions as an odorant and can serve as a fixative; in cosmetics and personal care it provides fragrance in formulations; in household products it adds fragrance to cleaners and air-freshening products; in industrial manufacturing it serves as a chemical intermediate for the synthesis of coumarin derivatives; in coatings, inks and some plastics formulations it can act as a specialty additive related to scent or processing properties. Its use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.85
    methanol 18.82
    isopropanol 9.86
    water 0.07
    ethyl acetate 26.64
    n-propanol 11.77
    acetone 55.37
    n-butanol 11.27
    acetonitrile 25.82
    DMF 357.47
    toluene 4.73
    isobutanol 9.93
    1,4-dioxane 92.67
    methyl acetate 34.68
    THF 189.78
    2-butanone 33.09
    n-pentanol 13.19
    sec-butanol 8.45
    n-hexane 0.38
    ethylene glycol 8.0
    NMP 177.9
    cyclohexane 0.21
    DMSO 239.13
    n-butyl acetate 25.89
    n-octanol 12.72
    chloroform 6.59
    n-propyl acetate 32.74
    acetic acid 28.61
    dichloromethane 18.92
    cyclohexanone 61.47
    propylene glycol 7.08
    isopropyl acetate 16.81
    DMAc 134.81
    2-ethoxyethanol 49.66
    isopentanol 11.68
    n-heptane 0.78
    ethyl formate 28.32
    1,2-dichloroethane 20.01
    n-hexanol 12.97
    2-methoxyethanol 95.3
    isobutyl acetate 18.95
    tetrachloromethane 0.68
    n-pentyl acetate 22.88
    transcutol 122.06
    n-heptanol 10.56
    ethylbenzene 3.86
    MIBK 21.38
    2-propoxyethanol 72.42
    tert-butanol 17.41
    MTBE 10.27
    2-butoxyethanol 33.9
    propionic acid 17.52
    o-xylene 4.16
    formic acid 18.96
    diethyl ether 11.68
    m-xylene 5.94
    p-xylene 6.16
    chlorobenzene 7.87
    dimethyl carbonate 33.61
    n-octane 0.49
    formamide 52.18
    cyclopentanone 115.32
    2-pentanone 30.26
    anisole 18.33
    cyclopentyl methyl ether 41.82
    gamma-butyrolactone 165.21
    1-methoxy-2-propanol 66.32
    pyridine 33.98
    3-pentanone 19.88
    furfural 122.3
    n-dodecane 0.69
    diethylene glycol 67.47
    diisopropyl ether 3.66
    tert-amyl alcohol 11.58
    acetylacetone 61.55
    n-hexadecane 0.83
    acetophenone 25.49
    methyl propionate 37.19
    isopentyl acetate 21.81
    trichloroethylene 30.97
    n-nonanol 13.15
    cyclohexanol 11.57
    benzyl alcohol 20.06
    2-ethylhexanol 10.62
    isooctanol 9.9
    dipropyl ether 14.58
    1,2-dichlorobenzene 8.84
    ethyl lactate 22.65
    propylene carbonate 56.94
    n-methylformamide 94.04
    2-pentanol 7.08
    n-pentane 0.24
    1-propoxy-2-propanol 44.12
    1-methoxy-2-propyl acetate 44.71
    2-(2-methoxypropoxy) propanol 43.37
    mesitylene 3.55
    ε-caprolactone 56.38
    p-cymene 5.54
    epichlorohydrin 158.8
    1,1,1-trichloroethane 7.05
    2-aminoethanol 13.38
    morpholine-4-carbaldehyde 209.42
    sulfolane 200.75
    2,2,4-trimethylpentane 0.33
    2-methyltetrahydrofuran 58.31
    n-hexyl acetate 30.33
    isooctane 0.33
    2-(2-butoxyethoxy)ethanol 58.94
    sec-butyl acetate 15.96
    tert-butyl acetate 23.27
    decalin 0.68
    glycerin 23.65
    diglyme 108.85
    acrylic acid 21.71
    isopropyl myristate 13.42
    n-butyric acid 21.5
    acetyl acetate 18.04
    di(2-ethylhexyl) phthalate 16.43
    ethyl propionate 27.34
    nitromethane 124.2
    1,2-diethoxyethane 38.84
    benzonitrile 23.3
    trioctyl phosphate 12.61
    1-bromopropane 6.12
    gamma-valerolactone 200.65
    n-decanol 10.26
    triethyl phosphate 14.69
    4-methyl-2-pentanol 6.59
    propionitrile 18.53
    vinylene carbonate 50.77
    1,1,2-trichlorotrifluoroethane 59.94
    DMS 33.16
    cumene 4.06
    2-octanol 9.13
    2-hexanone 30.54
    octyl acetate 18.19
    limonene 7.25
    1,2-dimethoxyethane 124.9
    ethyl orthosilicate 13.23
    tributyl phosphate 14.36
    diacetone alcohol 42.09
    N,N-dimethylaniline 16.16
    acrylonitrile 34.63
    aniline 12.88
    1,3-propanediol 25.4
    bromobenzene 5.81
    dibromomethane 7.47
    1,1,2,2-tetrachloroethane 19.9
    2-methyl-cyclohexyl acetate 21.39
    tetrabutyl urea 22.72
    diisobutyl methanol 8.53
    2-phenylethanol 21.79
    styrene 3.68
    dioctyl adipate 23.04
    dimethyl sulfate 72.45
    ethyl butyrate 22.02
    methyl lactate 32.23
    butyl lactate 21.88
    diethyl carbonate 14.88
    propanediol butyl ether 31.09
    triethyl orthoformate 18.17
    p-tert-butyltoluene 5.37
    methyl 4-tert-butylbenzoate 32.8
    morpholine 97.37
    tert-butylamine 6.59
    n-dodecanol 7.75
    dimethoxymethane 137.39
    ethylene carbonate 39.1
    cyrene 53.56
    2-ethoxyethyl acetate 39.43
    2-ethylhexyl acetate 17.67
    1,2,4-trichlorobenzene 13.32
    4-methylpyridine 38.86
    dibutyl ether 15.01
    2,6-dimethyl-4-heptanol 8.53
    DEF 53.0
    dimethyl isosorbide 101.08
    tetrachloroethylene 8.77
    eugenol 39.9
    triacetin 35.03
    span 80 30.66
    1,4-butanediol 11.55
    1,1-dichloroethane 9.07
    2-methyl-1-pentanol 12.51
    methyl formate 93.88
    2-methyl-1-butanol 9.85
    n-decane 1.07
    butyronitrile 18.26
    3,7-dimethyl-1-octanol 11.8
    1-chlorooctane 6.16
    1-chlorotetradecane 2.84
    n-nonane 0.82
    undecane 0.87
    tert-butylcyclohexane 0.81
    cyclooctane 0.14
    cyclopentanol 20.83
    tetrahydropyran 33.2
    tert-amyl methyl ether 10.9
    2,5,8-trioxanonane 81.29
    1-hexene 2.61
    2-isopropoxyethanol 33.88
    2,2,2-trifluoroethanol 15.81
    methyl butyrate 37.12

    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