(+)-Quassin

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  • Identifiers

    CAS number
    76-78-8

    Molecular formula
    C22H28O6

    SMILES
    C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 48.63%
    Mint 40.3%
    Caramellic 37.59%
    Woody 34.78%
    Spicy 34.56%
    Burnt 28.58%
    Camphoreous 27.5%
    Tobacco 27.1%
    Herbal 26.63%
    Nutty 24.45%

     

    Flavor
    Bitter 78.6%
    Minty 22.04%
    Cedarleaf 21.31%
    Ripe apricot 20.94%
    Fenugreek 20.8%
    Seedy 20.61%
    Extremely sweet 20.55%
    Red fruit 20.47%
    Leaves 20.39%
    Parsley 20.37%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    4.9 (weak acid)

    Molecular weight
    388.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    768°C

    Flash point

    • 218.81 ˚C est.

  • Synonyms

    • quassin
    • 76-78-8
    • (+)-Quassin
    • QP1YAK6QGK
    • DTXSID30878613
    • NSC-36342
    • (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
    • Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-
    • (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadeca-4,14-diene-3,11,16-trione
    • RefChem:178048
    • DTXCID701016657
    • 200-985-9
    • Quassine
    • Quassin (~90%)
    • Quassin (>95%)
    • Quassin (Mixture of Quassin, Isoquassin and Neoquassin)
    • (3AS,6aR,7aS,8S,11aS,11bS,11cS)-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-2,10-dimethoxy-3,8,11a,11c-tetramethyldibenzo(de,g)chromene-1,5,11-trione
    • SR-05000002312
    • UNII-QP1YAK6QGK
    • NSC36342
    • EINECS 200-985-9
    • Quassin (Standard)
    • NSC 36342
    • Quassin - 92%
    • Quassin - 98%
    • QUASSIN [MI]
    • SCHEMBL140454
    • CHEBI:8692
    • CHEMBL517016
    • orb1684286
    • dimethoxy(tetramethyl)[?]trione
    • HY-N1581R
    • IOSXSVZRTUWBHC-LBTVDEKVSA-N
    • HY-N1581
    • AKOS032948714
    • CCG-208319
    • EBC-618481
    • LMPR0106110002
    • FQ143433
    • MS-26447
    • XQ161591
    • CS-0017129
    • NS00009926
    • C08778
    • E88800
    • Q2079986
    • SR-05000002312-2
    • SR-05000002312-3
    • (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-4,14-diene-3,11,16-trione
    • 76-78-8

  • Applications

    (+)-Quassin (CAS 76-78-8) is a highly bitter natural product. In the flavor and beverage industry, it is used as a potent bittering agent in flavor formulations and specialty drinks, and it may also be used as a bittering component in some food processing applications where intense bitterness is desired. Its bitterness and bioactivity also drive interest in agriculture as a natural deterrent against pests and herbivores. In research and development, (+)-Quassin serves as a reference compound in natural product chemistry and SAR studies of quassinoids, supporting the synthesis of derivatives with potential bioactivity.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.56
    methanol 18.77
    isopropanol 10.25
    water 0.22
    ethyl acetate 28.06
    n-propanol 13.16
    acetone 34.17
    n-butanol 11.94
    acetonitrile 25.02
    DMF 68.42
    toluene 17.18
    isobutanol 9.84
    1,4-dioxane 46.25
    methyl acetate 29.7
    THF 59.65
    2-butanone 29.98
    n-pentanol 9.65
    sec-butanol 7.41
    n-hexane 0.48
    ethylene glycol 6.84
    NMP 103.44
    cyclohexane 1.31
    DMSO 68.95
    n-butyl acetate 19.08
    n-octanol 3.19
    chloroform 68.61
    n-propyl acetate 17.38
    acetic acid 56.06
    dichloromethane 55.47
    cyclohexanone 53.58
    propylene glycol 5.24
    isopropyl acetate 18.78
    DMAc 70.78
    2-ethoxyethanol 24.86
    isopentanol 10.4
    n-heptane 0.31
    ethyl formate 21.76
    1,2-dichloroethane 35.92
    n-hexanol 10.85
    2-methoxyethanol 39.83
    isobutyl acetate 11.56
    tetrachloromethane 12.19
    n-pentyl acetate 14.9
    transcutol 26.41
    n-heptanol 6.48
    ethylbenzene 6.63
    MIBK 15.35
    2-propoxyethanol 40.08
    tert-butanol 9.8
    MTBE 5.26
    2-butoxyethanol 22.07
    propionic acid 25.11
    o-xylene 10.63
    formic acid 32.39
    diethyl ether 11.91
    m-xylene 10.19
    p-xylene 9.24
    chlorobenzene 25.8
    dimethyl carbonate 31.26
    n-octane 0.17
    formamide 45.0
    cyclopentanone 68.81
    2-pentanone 24.83
    anisole 13.45
    cyclopentyl methyl ether 20.85
    gamma-butyrolactone 89.59
    1-methoxy-2-propanol 29.68
    pyridine 52.19
    3-pentanone 23.76
    furfural 73.01
    n-dodecane 0.15
    diethylene glycol 38.36
    diisopropyl ether 3.23
    tert-amyl alcohol 6.71
    acetylacetone 37.91
    n-hexadecane 0.19
    acetophenone 22.4
    methyl propionate 29.56
    isopentyl acetate 16.49
    trichloroethylene 74.5
    n-nonanol 3.9
    cyclohexanol 13.04
    benzyl alcohol 20.91
    2-ethylhexanol 5.66
    isooctanol 5.25
    dipropyl ether 5.7
    1,2-dichlorobenzene 25.24
    ethyl lactate 14.34
    propylene carbonate 44.89
    n-methylformamide 43.14
    2-pentanol 6.08
    n-pentane 0.6
    1-propoxy-2-propanol 20.93
    1-methoxy-2-propyl acetate 28.83
    2-(2-methoxypropoxy) propanol 18.98
    mesitylene 5.7
    ε-caprolactone 46.54
    p-cymene 5.21
    epichlorohydrin 76.6
    1,1,1-trichloroethane 30.75
    2-aminoethanol 11.01
    morpholine-4-carbaldehyde 85.05
    sulfolane 102.39
    2,2,4-trimethylpentane 0.35
    2-methyltetrahydrofuran 27.22
    n-hexyl acetate 13.01
    isooctane 0.27
    2-(2-butoxyethoxy)ethanol 19.42
    sec-butyl acetate 11.31
    tert-butyl acetate 15.43
    decalin 0.88
    glycerin 16.68
    diglyme 37.78
    acrylic acid 34.8
    isopropyl myristate 5.18
    n-butyric acid 29.28
    acetyl acetate 34.62
    di(2-ethylhexyl) phthalate 12.55
    ethyl propionate 16.72
    nitromethane 89.25
    1,2-diethoxyethane 11.27
    benzonitrile 26.28
    trioctyl phosphate 7.87
    1-bromopropane 13.41
    gamma-valerolactone 93.12
    n-decanol 2.69
    triethyl phosphate 11.07
    4-methyl-2-pentanol 4.77
    propionitrile 20.82
    vinylene carbonate 50.79
    1,1,2-trichlorotrifluoroethane 70.65
    DMS 23.57
    cumene 4.84
    2-octanol 3.04
    2-hexanone 15.95
    octyl acetate 7.51
    limonene 5.67
    1,2-dimethoxyethane 31.63
    ethyl orthosilicate 9.68
    tributyl phosphate 7.76
    diacetone alcohol 21.08
    N,N-dimethylaniline 10.91
    acrylonitrile 33.85
    aniline 24.85
    1,3-propanediol 19.58
    bromobenzene 23.95
    dibromomethane 32.64
    1,1,2,2-tetrachloroethane 54.0
    2-methyl-cyclohexyl acetate 15.78
    tetrabutyl urea 11.2
    diisobutyl methanol 3.51
    2-phenylethanol 24.04
    styrene 7.83
    dioctyl adipate 11.22
    dimethyl sulfate 52.92
    ethyl butyrate 14.07
    methyl lactate 25.7
    butyl lactate 14.19
    diethyl carbonate 12.12
    propanediol butyl ether 11.41
    triethyl orthoformate 11.18
    p-tert-butyltoluene 4.5
    methyl 4-tert-butylbenzoate 22.67
    morpholine 44.26
    tert-butylamine 4.09
    n-dodecanol 1.85
    dimethoxymethane 47.77
    ethylene carbonate 42.32
    cyrene 35.46
    2-ethoxyethyl acetate 26.25
    2-ethylhexyl acetate 13.69
    1,2,4-trichlorobenzene 34.39
    4-methylpyridine 40.65
    dibutyl ether 2.65
    2,6-dimethyl-4-heptanol 3.51
    DEF 31.79
    dimethyl isosorbide 36.39
    tetrachloroethylene 42.34
    eugenol 23.12
    triacetin 21.24
    span 80 15.26
    1,4-butanediol 9.32
    1,1-dichloroethane 26.75
    2-methyl-1-pentanol 8.77
    methyl formate 39.72
    2-methyl-1-butanol 8.97
    n-decane 0.28
    butyronitrile 16.99
    3,7-dimethyl-1-octanol 3.57
    1-chlorooctane 1.9
    1-chlorotetradecane 0.81
    n-nonane 0.2
    undecane 0.2
    tert-butylcyclohexane 0.58
    cyclooctane 0.48
    cyclopentanol 17.44
    tetrahydropyran 25.63
    tert-amyl methyl ether 5.54
    2,5,8-trioxanonane 27.54
    1-hexene 2.29
    2-isopropoxyethanol 17.2
    2,2,2-trifluoroethanol 37.33
    methyl butyrate 19.75

    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