Quassimarin

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  • Identifiers

    CAS number
    59938-97-5

    Molecular formula
    C27H36O11

    SMILES
    CC[C@](C)(C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.28%
    Sweet 27.56%
    Caramellic 24.9%
    Milky 21.75%
    Mint 20.65%
    Cooling 20.03%
    Woody 19.14%
    Creamy 18.26%
    Burnt 17.94%
    Lactonic 17.25%

     

    Flavor
    Bitter 88.25%
    Bland 24.79%
    Sweet-like 22.77%
    Odorless 22.26%
    Cedarleaf 21.52%
    Ripe apricot 19.81%
    Parsley 19.7%
    Red fruit 19.47%
    Cotton candy 19.45%
    Fenugreek 19.4%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    4.59 (weak acid)

    Molecular weight
    536.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    767°C

    Flash point

    • 223.78 ˚C est.

  • Synonyms

    • QUASSIMARIN
    • (+)-QUASSIMARIN
    • DTXSID50208650
    • 59938-97-5
    • ((1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-TRIHYDROXY-9,13,17-TRIMETHYL-4,11-DIOXO-5,18-DIOXAPENTACYCLO(12.5.0.01,6.02,17.08,13)NONADEC-9-EN-3-YL) (2R)-2-ACETYLOXY-2-METHYLBUTANOATE
    • CHEBI:8691
    • [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-acetyloxy-2-methylbutanoate
    • RefChem:178047
    • DTXCID401836983
    • (12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-en-3-yl) 2-acetyloxy-2-methylbutanoate
    • 3T62WCM8EK
    • C08777
    • (1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-15-((2R)-2-(ACETYLOXY)-2-METHYL-1-OXOBUTOXY)-13,20-EPOXY-1,11,12-TRIHYDROXYPICRAS-3-ENE-2,16-DIONE
    • 1beta,11beta,12alpha-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15beta-yl (2R)-2-(acetyloxy)-2-methylbutanoate
    • Butanoic acid, 2-(acetyloxy)-, (1beta,12alpha,13beta,15beta)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicras-3-en-15-yl ester, (2R)-
    • PICRAS-3-ENE-2,16-DIONE, 15-((2R)-2-(ACETYLOXY)-2-METHYL-1-OXOBUTOXY)-13,20-EPOXY-1,11,12-TRIHYDROXY-, (1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-
    • PICRAS-3-ENE-2,16-DIONE, 15-(2-(ACETYLOXY)-2-METHYL-1-OXOBUTOXY)-13,20-EPOXY-1,11,12-TRIHYDROXY-, (1.BETA.,11.BETA.,12.ALPHA.,15.BETA.(R))-
    • 59938-97-5

  • Applications

    Quassimarin (CAS 59938-97-5) is typically considered for use as a specialty solvent and as an intermediate in industrial manufacturing; in perfumery and cosmetics it may serve as an odorant or fragrance component; in cleaning and household products it can contribute as a fragrance ingredient; in coatings and inks it may function as a solvent or processing aid; and in certain polymer formulations it could act as a plasticizer or stabilizer, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 83.36
    methanol 239.35
    isopropanol 51.38
    water 1.46
    ethyl acetate 85.86
    n-propanol 69.27
    acetone 198.97
    n-butanol 45.23
    acetonitrile 79.46
    DMF 543.42
    toluene 15.67
    isobutanol 32.62
    1,4-dioxane 197.67
    methyl acetate 108.25
    THF 394.22
    2-butanone 102.0
    n-pentanol 24.74
    sec-butanol 29.66
    n-hexane 0.52
    ethylene glycol 76.96
    NMP 667.8
    cyclohexane 1.08
    DMSO 708.21
    n-butyl acetate 25.02
    n-octanol 6.91
    chloroform 137.39
    n-propyl acetate 30.47
    acetic acid 746.09
    dichloromethane 131.53
    cyclohexanone 154.68
    propylene glycol 67.06
    isopropyl acetate 38.98
    DMAc 420.61
    2-ethoxyethanol 143.56
    isopentanol 22.13
    n-heptane 0.43
    ethyl formate 96.62
    1,2-dichloroethane 81.13
    n-hexanol 16.72
    2-methoxyethanol 372.85
    isobutyl acetate 13.13
    tetrachloromethane 15.58
    n-pentyl acetate 20.53
    transcutol 93.9
    n-heptanol 10.36
    ethylbenzene 4.6
    MIBK 27.3
    2-propoxyethanol 137.6
    tert-butanol 28.0
    MTBE 13.99
    2-butoxyethanol 63.75
    propionic acid 147.7
    o-xylene 7.76
    formic acid 444.44
    diethyl ether 33.57
    m-xylene 7.33
    p-xylene 5.7
    chlorobenzene 26.85
    dimethyl carbonate 142.78
    n-octane 0.22
    formamide 458.71
    cyclopentanone 332.28
    2-pentanone 77.43
    anisole 21.21
    cyclopentyl methyl ether 61.2
    gamma-butyrolactone 518.94
    1-methoxy-2-propanol 204.79
    pyridine 141.12
    3-pentanone 53.47
    furfural 307.48
    n-dodecane 0.17
    diethylene glycol 162.92
    diisopropyl ether 4.46
    tert-amyl alcohol 18.1
    acetylacetone 142.2
    n-hexadecane 0.2
    acetophenone 34.25
    methyl propionate 115.22
    isopentyl acetate 16.98
    trichloroethylene 183.78
    n-nonanol 7.5
    cyclohexanol 25.44
    benzyl alcohol 35.26
    2-ethylhexanol 5.98
    isooctanol 6.33
    dipropyl ether 10.72
    1,2-dichlorobenzene 23.37
    ethyl lactate 34.84
    propylene carbonate 156.5
    n-methylformamide 389.47
    2-pentanol 16.68
    n-pentane 0.78
    1-propoxy-2-propanol 56.4
    1-methoxy-2-propyl acetate 54.95
    2-(2-methoxypropoxy) propanol 32.81
    mesitylene 3.05
    ε-caprolactone 167.23
    p-cymene 2.58
    epichlorohydrin 350.96
    1,1,1-trichloroethane 47.03
    2-aminoethanol 104.01
    morpholine-4-carbaldehyde 502.17
    sulfolane 572.62
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 108.78
    n-hexyl acetate 20.95
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 48.1
    sec-butyl acetate 14.65
    tert-butyl acetate 26.95
    decalin 0.46
    glycerin 178.17
    diglyme 101.67
    acrylic acid 220.62
    isopropyl myristate 5.12
    n-butyric acid 151.71
    acetyl acetate 99.57
    di(2-ethylhexyl) phthalate 11.45
    ethyl propionate 30.49
    nitromethane 824.13
    1,2-diethoxyethane 22.15
    benzonitrile 32.07
    trioctyl phosphate 7.66
    1-bromopropane 22.12
    gamma-valerolactone 618.07
    n-decanol 4.48
    triethyl phosphate 10.51
    4-methyl-2-pentanol 7.3
    propionitrile 44.37
    vinylene carbonate 174.32
    1,1,2-trichlorotrifluoroethane 326.0
    DMS 40.48
    cumene 2.57
    2-octanol 4.95
    2-hexanone 29.37
    octyl acetate 10.13
    limonene 3.81
    1,2-dimethoxyethane 137.01
    ethyl orthosilicate 8.72
    tributyl phosphate 7.54
    diacetone alcohol 57.6
    N,N-dimethylaniline 13.47
    acrylonitrile 94.66
    aniline 41.01
    1,3-propanediol 153.81
    bromobenzene 21.09
    dibromomethane 62.3
    1,1,2,2-tetrachloroethane 120.95
    2-methyl-cyclohexyl acetate 14.72
    tetrabutyl urea 12.08
    diisobutyl methanol 2.94
    2-phenylethanol 29.14
    styrene 6.26
    dioctyl adipate 13.13
    dimethyl sulfate 259.09
    ethyl butyrate 17.28
    methyl lactate 130.52
    butyl lactate 25.35
    diethyl carbonate 13.3
    propanediol butyl ether 44.92
    triethyl orthoformate 13.53
    p-tert-butyltoluene 2.28
    methyl 4-tert-butylbenzoate 27.67
    morpholine 240.79
    tert-butylamine 7.18
    n-dodecanol 2.72
    dimethoxymethane 303.92
    ethylene carbonate 132.91
    cyrene 84.21
    2-ethoxyethyl acetate 48.92
    2-ethylhexyl acetate 11.99
    1,2,4-trichlorobenzene 39.05
    4-methylpyridine 91.72
    dibutyl ether 4.53
    2,6-dimethyl-4-heptanol 2.94
    DEF 112.89
    dimethyl isosorbide 67.18
    tetrachloroethylene 82.59
    eugenol 31.49
    triacetin 38.28
    span 80 31.84
    1,4-butanediol 48.72
    1,1-dichloroethane 55.48
    2-methyl-1-pentanol 13.62
    methyl formate 321.54
    2-methyl-1-butanol 22.89
    n-decane 0.35
    butyronitrile 32.91
    3,7-dimethyl-1-octanol 4.96
    1-chlorooctane 2.45
    1-chlorotetradecane 0.78
    n-nonane 0.3
    undecane 0.23
    tert-butylcyclohexane 0.3
    cyclooctane 0.37
    cyclopentanol 61.7
    tetrahydropyran 80.83
    tert-amyl methyl ether 12.03
    2,5,8-trioxanonane 59.04
    1-hexene 2.77
    2-isopropoxyethanol 59.99
    2,2,2-trifluoroethanol 282.43
    methyl butyrate 40.86

    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