Cascarillin

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  • Identifiers

    CAS number
    10118-56-6

    Molecular formula
    C22H32O7

    SMILES
    C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.66%
    Woody 30.73%
    Cooling 25.95%
    Mint 22.18%
    Sweet 20.52%
    Milky 18.99%
    Vanilla 18.49%
    Dry 18.45%
    Balsamic 18.43%
    Spicy 17.78%

     

    Flavor
    Bitter 72.77%
    Fruity 35.86%
    Sweet 26.01%
    Odorless 25.21%
    Sweet-like 22.13%
    Cedarleaf 20.51%
    Minty 20.13%
    Orange blossom 19.88%
    Orange flower 19.74%
    Fir 19.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    5.59 (weak acid)

    Molecular weight
    408.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    519°C

    Flash point

    • 223.5 ˚C est.

  • Synonyms

    • Cascarillin
    • Cascarillin [MI]
    • 10118-56-6
    • UNII-AQ7KPX1L65
    • AQ7KPX1L65
    • (1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde
    • [(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
    • 1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-((2R)-2-(3-furanyl)-2-hydroxyethyl)decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-
    • DTXSID10331716
    • [(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(3-furyl)-2-hydroxy-ethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decalin-2-yl] acetate
    • ((2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-((2R)-2-(3-furyl)-2-hydroxy-ethyl)-7,8-dihydroxy-3,8,8a-trimethyl-decalin-2-yl) acetate
    • ((2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-((2R)-2-(furan-3-yl)-2-hydroxyethyl)-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
    • (2R,3S,4R,4AS,7R,8R,8ar)-4-formyl-4-((2R)-2-(furan-3-yl)-2-hydroxyethyl)-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetic acid
    • (2R,3S,4R,4AS,7R,8R,8ar)-4-formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetic acid
    • RefChem:123866
    • DTXCID10282810
    • C09071
    • AC1L9C3Q
    • CHEBI:3445
    • SCHEMBL1648978
    • Q27106081
    • (2R,3S,4S,4aS,7R,8R,8aR)-4-Formyl-4-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyldecahydronaphthalen-2-yl acetate
    • [4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
    • 10118-56-6

  • Applications

    Cascarillin (CAS 10118-56-6) is a natural limonoid from citrus sources, typically viewed as a synthetic/intermediate building block for the preparation of limonoid-derived fragrance and flavor compounds. In the fragrance industry, it may be used as a precursor for aroma chemicals; in cosmetics and personal care, it has potential as a fragrance component. In the food field, it can be evaluated as a flavor modifier or contributor to taste in research contexts. Additionally, cascarillin is considered as an intermediate for the synthesis of specialty chemicals and for agrochemical and pharmaceutical research due to reported bioactivities of limonoids; practical use is constrained by regulatory and formulation limits. Other potential applications exist in industrial synthesis and materials development, but these are typically exploratory and regulated.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 62.21
    methanol 268.57
    isopropanol 15.3
    water 0.61
    ethyl acetate 20.51
    n-propanol 28.42
    acetone 116.0
    n-butanol 10.69
    acetonitrile 25.63
    DMF 627.18
    toluene 7.37
    isobutanol 9.53
    1,4-dioxane 133.31
    methyl acetate 26.9
    THF 367.38
    2-butanone 33.71
    n-pentanol 7.38
    sec-butanol 6.04
    n-hexane 0.13
    ethylene glycol 38.45
    NMP 284.4
    cyclohexane 0.37
    DMSO 738.58
    n-butyl acetate 6.7
    n-octanol 3.84
    chloroform 45.68
    n-propyl acetate 8.98
    acetic acid 163.41
    dichloromethane 48.79
    cyclohexanone 63.41
    propylene glycol 34.36
    isopropyl acetate 11.66
    DMAc 312.06
    2-ethoxyethanol 81.15
    isopentanol 6.66
    n-heptane 0.13
    ethyl formate 23.67
    1,2-dichloroethane 25.19
    n-hexanol 6.34
    2-methoxyethanol 244.45
    isobutyl acetate 4.98
    tetrachloromethane 3.77
    n-pentyl acetate 7.74
    transcutol 69.33
    n-heptanol 5.52
    ethylbenzene 2.82
    MIBK 12.96
    2-propoxyethanol 71.78
    tert-butanol 11.27
    MTBE 4.39
    2-butoxyethanol 29.45
    propionic acid 28.36
    o-xylene 3.94
    formic acid 193.93
    diethyl ether 8.87
    m-xylene 4.41
    p-xylene 4.05
    chlorobenzene 10.93
    dimethyl carbonate 52.04
    n-octane 0.1
    formamide 266.2
    cyclopentanone 163.9
    2-pentanone 23.35
    anisole 17.15
    cyclopentyl methyl ether 29.15
    gamma-butyrolactone 180.85
    1-methoxy-2-propanol 120.61
    pyridine 76.0
    3-pentanone 15.89
    furfural 134.61
    n-dodecane 0.07
    diethylene glycol 91.38
    diisopropyl ether 1.34
    tert-amyl alcohol 5.95
    acetylacetone 70.05
    n-hexadecane 0.08
    acetophenone 23.65
    methyl propionate 32.9
    isopentyl acetate 6.65
    trichloroethylene 74.17
    n-nonanol 4.19
    cyclohexanol 8.24
    benzyl alcohol 24.65
    2-ethylhexanol 2.65
    isooctanol 4.0
    dipropyl ether 3.94
    1,2-dichlorobenzene 10.47
    ethyl lactate 13.27
    propylene carbonate 48.26
    n-methylformamide 249.39
    2-pentanol 3.32
    n-pentane 0.11
    1-propoxy-2-propanol 27.24
    1-methoxy-2-propyl acetate 23.05
    2-(2-methoxypropoxy) propanol 23.56
    mesitylene 2.24
    ε-caprolactone 49.96
    p-cymene 1.56
    epichlorohydrin 174.19
    1,1,1-trichloroethane 12.59
    2-aminoethanol 70.44
    morpholine-4-carbaldehyde 287.13
    sulfolane 261.36
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 41.51
    n-hexyl acetate 9.6
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 31.28
    sec-butyl acetate 4.64
    tert-butyl acetate 12.92
    decalin 0.24
    glycerin 87.5
    diglyme 69.56
    acrylic acid 50.17
    isopropyl myristate 2.6
    n-butyric acid 27.92
    acetyl acetate 24.75
    di(2-ethylhexyl) phthalate 7.32
    ethyl propionate 9.22
    nitromethane 313.47
    1,2-diethoxyethane 12.09
    benzonitrile 16.57
    trioctyl phosphate 4.29
    1-bromopropane 4.16
    gamma-valerolactone 281.88
    n-decanol 2.34
    triethyl phosphate 5.37
    4-methyl-2-pentanol 2.74
    propionitrile 13.21
    vinylene carbonate 54.82
    1,1,2-trichlorotrifluoroethane 139.68
    DMS 16.35
    cumene 1.57
    2-octanol 2.44
    2-hexanone 11.3
    octyl acetate 4.42
    limonene 1.97
    1,2-dimethoxyethane 106.93
    ethyl orthosilicate 4.52
    tributyl phosphate 4.07
    diacetone alcohol 31.49
    N,N-dimethylaniline 11.11
    acrylonitrile 33.86
    aniline 19.57
    1,3-propanediol 64.24
    bromobenzene 9.05
    dibromomethane 17.12
    1,1,2,2-tetrachloroethane 45.54
    2-methyl-cyclohexyl acetate 7.71
    tetrabutyl urea 7.89
    diisobutyl methanol 1.67
    2-phenylethanol 17.11
    styrene 3.79
    dioctyl adipate 6.99
    dimethyl sulfate 114.89
    ethyl butyrate 5.79
    methyl lactate 48.31
    butyl lactate 11.39
    diethyl carbonate 5.06
    propanediol butyl ether 25.54
    triethyl orthoformate 5.73
    p-tert-butyltoluene 1.47
    methyl 4-tert-butylbenzoate 19.95
    morpholine 154.72
    tert-butylamine 2.32
    n-dodecanol 1.33
    dimethoxymethane 265.54
    ethylene carbonate 38.96
    cyrene 52.43
    2-ethoxyethyl acetate 19.27
    2-ethylhexyl acetate 4.67
    1,2,4-trichlorobenzene 16.88
    4-methylpyridine 45.49
    dibutyl ether 2.25
    2,6-dimethyl-4-heptanol 1.67
    DEF 44.9
    dimethyl isosorbide 47.56
    tetrachloroethylene 30.95
    eugenol 25.21
    triacetin 18.96
    span 80 18.38
    1,4-butanediol 20.83
    1,1-dichloroethane 12.81
    2-methyl-1-pentanol 4.58
    methyl formate 179.61
    2-methyl-1-butanol 5.44
    n-decane 0.16
    butyronitrile 8.93
    3,7-dimethyl-1-octanol 2.82
    1-chlorooctane 1.07
    1-chlorotetradecane 0.31
    n-nonane 0.14
    undecane 0.1
    tert-butylcyclohexane 0.16
    cyclooctane 0.14
    cyclopentanol 20.17
    tetrahydropyran 37.03
    tert-amyl methyl ether 3.85
    2,5,8-trioxanonane 46.64
    1-hexene 0.77
    2-isopropoxyethanol 28.72
    2,2,2-trifluoroethanol 59.35
    methyl butyrate 14.27

    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