Neoquassin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    76-77-7

    Molecular formula
    C22H30O6

    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(O3)O)C)OC)C)C)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 45.28%
    Mint 40.84%
    Woody 37.26%
    Spicy 34.28%
    Caramellic 28.61%
    Herbal 28.1%
    Camphoreous 27.96%
    Cooling 24.43%
    Odorless 23.0%
    Warm 22.26%

     

    Flavor
    Bitter 81.69%
    Cedarleaf 22.1%
    Minty 21.22%
    Ripe apricot 20.9%
    Sweet-like 20.73%
    Parsley 20.59%
    Leaves 20.46%
    Red fruit 20.42%
    Lovage 20.4%
    Seedy 20.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    5.26 (weak acid)

    Molecular weight
    390.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    356°C

    Flash point

    • 207.98 ˚C est.

  • Synonyms

    • Neoquassin
    • Simalikahemiacetal A
    • Neoquassine
    • 9MQ0P9426V
    • Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-
    • NSC-139168
    • DTXSID30878618
    • RefChem:165373
    • DTXCID801016662
    • (1S,2S,6S,7S,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadeca-4,14-diene-3,16-dione
    • 111-841-9
    • 76-77-7
    • Nigakihemiacetal B
    • UNII-9MQ0P9426V
    • NSC139168
    • NSC 139168
    • 16-hydroxy-2,12-dimethoxypicrasa-2,12-diene-1,11-dione
    • NEOQUASSIN [MI]
    • CHEBI:7512
    • CHEMBL517757
    • SCHEMBL1276842
    • hydroxy-dimethoxy-tetramethyl-[?]dione
    • LMPR0106110001
    • HY-122932
    • CS-0090488
    • NS00006450
    • C08771
    • E88610
    • Q27107517
    • 76-77-7

  • Applications

    Neoquassin (CAS 76-77-7) is a natural quassinoid whose practical applications are largely explored in flavor and fragrance contexts due to its strong bitterness and distinctive structure. It may be used as a bittering agent in flavor formulations and is sometimes evaluated as an odorant or fragrance ingredient in perfumery and cosmetics research. In addition, the compound is studied as an intermediate in organic synthesis and as a lead structure in pharmaceutical and agrochemical research. Its use is typically subject to regulatory controls and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.99
    methanol 39.73
    isopropanol 14.8
    water 0.42
    ethyl acetate 28.05
    n-propanol 20.36
    acetone 38.84
    n-butanol 16.72
    acetonitrile 24.97
    DMF 100.21
    toluene 14.85
    isobutanol 13.31
    1,4-dioxane 53.87
    methyl acetate 30.19
    THF 71.95
    2-butanone 31.06
    n-pentanol 12.68
    sec-butanol 8.83
    n-hexane 0.54
    ethylene glycol 12.61
    NMP 117.7
    cyclohexane 1.45
    DMSO 97.84
    n-butyl acetate 19.95
    n-octanol 4.57
    chloroform 63.47
    n-propyl acetate 17.79
    acetic acid 80.42
    dichloromethane 50.41
    cyclohexanone 56.59
    propylene glycol 9.1
    isopropyl acetate 18.58
    DMAc 81.51
    2-ethoxyethanol 35.07
    isopentanol 12.36
    n-heptane 0.42
    ethyl formate 25.72
    1,2-dichloroethane 34.73
    n-hexanol 14.01
    2-methoxyethanol 61.61
    isobutyl acetate 12.41
    tetrachloromethane 12.03
    n-pentyl acetate 17.75
    transcutol 34.18
    n-heptanol 9.0
    ethylbenzene 6.28
    MIBK 15.71
    2-propoxyethanol 51.12
    tert-butanol 11.93
    MTBE 6.09
    2-butoxyethanol 28.77
    propionic acid 30.68
    o-xylene 9.79
    formic acid 50.66
    diethyl ether 13.91
    m-xylene 9.72
    p-xylene 8.72
    chlorobenzene 23.64
    dimethyl carbonate 35.64
    n-octane 0.22
    formamide 65.12
    cyclopentanone 74.65
    2-pentanone 25.8
    anisole 13.81
    cyclopentyl methyl ether 23.98
    gamma-butyrolactone 97.07
    1-methoxy-2-propanol 41.3
    pyridine 53.75
    3-pentanone 23.61
    furfural 78.79
    n-dodecane 0.18
    diethylene glycol 52.41
    diisopropyl ether 3.48
    tert-amyl alcohol 7.63
    acetylacetone 39.18
    n-hexadecane 0.23
    acetophenone 22.8
    methyl propionate 31.76
    isopentyl acetate 17.49
    trichloroethylene 66.8
    n-nonanol 5.41
    cyclohexanol 15.14
    benzyl alcohol 22.73
    2-ethylhexanol 6.82
    isooctanol 7.07
    dipropyl ether 6.99
    1,2-dichlorobenzene 22.55
    ethyl lactate 16.16
    propylene carbonate 46.75
    n-methylformamide 64.18
    2-pentanol 7.43
    n-pentane 0.72
    1-propoxy-2-propanol 25.53
    1-methoxy-2-propyl acetate 30.62
    2-(2-methoxypropoxy) propanol 21.13
    mesitylene 5.32
    ε-caprolactone 49.77
    p-cymene 5.33
    epichlorohydrin 81.93
    1,1,1-trichloroethane 25.48
    2-aminoethanol 19.29
    morpholine-4-carbaldehyde 99.6
    sulfolane 113.21
    2,2,4-trimethylpentane 0.38
    2-methyltetrahydrofuran 28.16
    n-hexyl acetate 15.88
    isooctane 0.31
    2-(2-butoxyethoxy)ethanol 24.05
    sec-butyl acetate 11.31
    tert-butyl acetate 15.63
    decalin 0.9
    glycerin 27.64
    diglyme 45.43
    acrylic acid 43.29
    isopropyl myristate 5.99
    n-butyric acid 35.63
    acetyl acetate 34.88
    di(2-ethylhexyl) phthalate 13.66
    ethyl propionate 16.64
    nitromethane 108.35
    1,2-diethoxyethane 13.4
    benzonitrile 26.66
    trioctyl phosphate 9.31
    1-bromopropane 13.14
    gamma-valerolactone 105.22
    n-decanol 3.64
    triethyl phosphate 11.13
    4-methyl-2-pentanol 5.56
    propionitrile 21.82
    vinylene carbonate 54.15
    1,1,2-trichlorotrifluoroethane 77.6
    DMS 24.77
    cumene 4.74
    2-octanol 4.08
    2-hexanone 16.76
    octyl acetate 9.01
    limonene 5.96
    1,2-dimethoxyethane 38.86
    ethyl orthosilicate 9.84
    tributyl phosphate 8.76
    diacetone alcohol 22.79
    N,N-dimethylaniline 11.51
    acrylonitrile 36.87
    aniline 24.51
    1,3-propanediol 30.81
    bromobenzene 21.02
    dibromomethane 30.87
    1,1,2,2-tetrachloroethane 50.69
    2-methyl-cyclohexyl acetate 16.41
    tetrabutyl urea 12.53
    diisobutyl methanol 4.07
    2-phenylethanol 26.6
    styrene 7.46
    dioctyl adipate 12.31
    dimethyl sulfate 56.5
    ethyl butyrate 14.33
    methyl lactate 32.09
    butyl lactate 16.88
    diethyl carbonate 11.92
    propanediol butyl ether 16.64
    triethyl orthoformate 11.67
    p-tert-butyltoluene 4.75
    methyl 4-tert-butylbenzoate 24.31
    morpholine 54.45
    tert-butylamine 4.89
    n-dodecanol 2.46
    dimethoxymethane 66.25
    ethylene carbonate 45.09
    cyrene 38.67
    2-ethoxyethyl acetate 30.3
    2-ethylhexyl acetate 14.32
    1,2,4-trichlorobenzene 31.01
    4-methylpyridine 39.79
    dibutyl ether 3.23
    2,6-dimethyl-4-heptanol 4.07
    DEF 36.05
    dimethyl isosorbide 39.06
    tetrachloroethylene 42.69
    eugenol 25.35
    triacetin 23.75
    span 80 18.67
    1,4-butanediol 14.32
    1,1-dichloroethane 24.36
    2-methyl-1-pentanol 9.96
    methyl formate 54.97
    2-methyl-1-butanol 10.96
    n-decane 0.35
    butyronitrile 17.26
    3,7-dimethyl-1-octanol 4.48
    1-chlorooctane 2.35
    1-chlorotetradecane 0.95
    n-nonane 0.27
    undecane 0.24
    tert-butylcyclohexane 0.62
    cyclooctane 0.54
    cyclopentanol 21.47
    tetrahydropyran 28.84
    tert-amyl methyl ether 6.06
    2,5,8-trioxanonane 31.86
    1-hexene 2.39
    2-isopropoxyethanol 21.38
    2,2,2-trifluoroethanol 47.22
    methyl butyrate 20.15

    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