Citlalitrione

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  • Identifiers

    CAS number
    116368-91-3

    Molecular formula
    C20H26O4

    SMILES
    C[C@@H]1C[C@@H]2C(=O)[C@]3([C@H](CC(=O)/C(=C/[C@]24[C@H]1O4)/C)C(CC3=O)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 55.65%
    Spicy 33.67%
    Tobacco 32.3%
    Mint 31.32%
    Sweet 30.78%
    Camphoreous 29.3%
    Caramellic 26.32%
    Burnt 25.92%
    Cedar 24.28%
    Odorless 21.6%

     

    Flavor
    Bitter 87.87%
    Minty 24.15%
    Cedarleaf 21.99%
    Lovage 20.28%
    Ripe apricot 20.18%
    Basil 19.85%
    Red fruit 19.85%
    Leaves 19.47%
    Fenugreek 19.33%
    Parsley 19.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.46 (neutral)

    Molecular weight
    330.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    420°C

    Flash point

    • 153.08 ˚C est.

  • Synonyms

    • Citlalitrione
    • 116368-91-3
    • (1R,2E,6R,10S,12S,14R,15S)-3,7,7,10,14-Pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione
    • Cyclopenta(4',5')cyclonona(1',2':1,5)cyclopent(1,2-b)oxirene-4,8,9(5H)-trione, 5a,6,7,8a,9a,10,11,11a-octahydro-3,6,6,8a,11-pentamethyl-, (5aR-(1aR*,5aR*,8aS*,9aS*,11R*,11aS*))-
    • 116368-91-3

  • Applications

    Citlalitrione (CAS 116368-91-3) is primarily evaluated as an intermediate in organic synthesis for specialty chemicals. It may be used as a solvent or co-solvent in chemical processing. It can function as a processing additive in polymer and coatings formulations, potentially as a stabilizer or crosslinking agent. It is also considered for use in adhesives and cleaning formulations as a solvent or processing aid. Subject to local regulations and formulation limits, its use may be restricted accordingly.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.22
    methanol 28.96
    isopropanol 23.44
    water 0.35
    ethyl acetate 44.21
    n-propanol 29.02
    acetone 70.72
    n-butanol 26.74
    acetonitrile 58.49
    DMF 133.26
    toluene 64.8
    isobutanol 25.61
    1,4-dioxane 95.92
    methyl acetate 61.75
    THF 154.42
    2-butanone 79.16
    n-pentanol 27.83
    sec-butanol 20.53
    n-hexane 1.15
    ethylene glycol 12.53
    NMP 181.42
    cyclohexane 3.2
    DMSO 92.41
    n-butyl acetate 39.57
    n-octanol 14.53
    chloroform 181.2
    n-propyl acetate 43.77
    acetic acid 62.41
    dichloromethane 113.93
    cyclohexanone 115.15
    propylene glycol 16.46
    isopropyl acetate 39.77
    DMAc 154.55
    2-ethoxyethanol 54.5
    isopentanol 29.16
    n-heptane 0.99
    ethyl formate 38.57
    1,2-dichloroethane 60.93
    n-hexanol 31.42
    2-methoxyethanol 67.22
    isobutyl acetate 40.84
    tetrachloromethane 22.18
    n-pentyl acetate 33.33
    transcutol 63.46
    n-heptanol 21.02
    ethylbenzene 28.86
    MIBK 45.46
    2-propoxyethanol 78.31
    tert-butanol 25.96
    MTBE 19.49
    2-butoxyethanol 49.98
    propionic acid 45.01
    o-xylene 33.33
    formic acid 31.35
    diethyl ether 21.45
    m-xylene 39.1
    p-xylene 46.21
    chlorobenzene 68.39
    dimethyl carbonate 45.65
    n-octane 0.58
    formamide 53.69
    cyclopentanone 148.44
    2-pentanone 54.74
    anisole 55.59
    cyclopentyl methyl ether 53.73
    gamma-butyrolactone 141.2
    1-methoxy-2-propanol 61.12
    pyridine 132.82
    3-pentanone 51.32
    furfural 141.09
    n-dodecane 0.72
    diethylene glycol 67.51
    diisopropyl ether 9.6
    tert-amyl alcohol 21.19
    acetylacetone 73.92
    n-hexadecane 0.89
    acetophenone 74.98
    methyl propionate 50.65
    isopentyl acetate 42.3
    trichloroethylene 156.51
    n-nonanol 16.65
    cyclohexanol 34.36
    benzyl alcohol 63.93
    2-ethylhexanol 20.11
    isooctanol 18.83
    dipropyl ether 14.18
    1,2-dichlorobenzene 60.93
    ethyl lactate 37.21
    propylene carbonate 82.99
    n-methylformamide 60.48
    2-pentanol 17.16
    n-pentane 1.07
    1-propoxy-2-propanol 45.54
    1-methoxy-2-propyl acetate 56.96
    2-(2-methoxypropoxy) propanol 47.88
    mesitylene 20.08
    ε-caprolactone 93.61
    p-cymene 16.24
    epichlorohydrin 139.9
    1,1,1-trichloroethane 68.38
    2-aminoethanol 23.2
    morpholine-4-carbaldehyde 156.81
    sulfolane 147.93
    2,2,4-trimethylpentane 1.23
    2-methyltetrahydrofuran 79.86
    n-hexyl acetate 38.91
    isooctane 1.11
    2-(2-butoxyethoxy)ethanol 51.42
    sec-butyl acetate 35.07
    tert-butyl acetate 39.11
    decalin 3.48
    glycerin 33.91
    diglyme 84.57
    acrylic acid 53.81
    isopropyl myristate 18.5
    n-butyric acid 48.8
    acetyl acetate 47.33
    di(2-ethylhexyl) phthalate 31.72
    ethyl propionate 38.5
    nitromethane 105.72
    1,2-diethoxyethane 27.37
    benzonitrile 80.35
    trioctyl phosphate 20.71
    1-bromopropane 30.3
    gamma-valerolactone 171.69
    n-decanol 12.08
    triethyl phosphate 25.63
    4-methyl-2-pentanol 17.56
    propionitrile 50.54
    vinylene carbonate 90.72
    1,1,2-trichlorotrifluoroethane 108.19
    DMS 49.64
    cumene 19.76
    2-octanol 12.11
    2-hexanone 53.66
    octyl acetate 23.53
    limonene 17.16
    1,2-dimethoxyethane 79.1
    ethyl orthosilicate 23.21
    tributyl phosphate 20.9
    diacetone alcohol 52.22
    N,N-dimethylaniline 41.05
    acrylonitrile 69.81
    aniline 62.25
    1,3-propanediol 33.04
    bromobenzene 71.17
    dibromomethane 71.94
    1,1,2,2-tetrachloroethane 112.77
    2-methyl-cyclohexyl acetate 43.71
    tetrabutyl urea 31.35
    diisobutyl methanol 12.17
    2-phenylethanol 63.43
    styrene 33.06
    dioctyl adipate 30.68
    dimethyl sulfate 69.45
    ethyl butyrate 31.77
    methyl lactate 46.77
    butyl lactate 34.36
    diethyl carbonate 28.0
    propanediol butyl ether 37.78
    triethyl orthoformate 27.27
    p-tert-butyltoluene 14.38
    methyl 4-tert-butylbenzoate 50.66
    morpholine 100.74
    tert-butylamine 12.5
    n-dodecanol 8.66
    dimethoxymethane 75.07
    ethylene carbonate 68.34
    cyrene 91.78
    2-ethoxyethyl acetate 48.68
    2-ethylhexyl acetate 36.13
    1,2,4-trichlorobenzene 81.66
    4-methylpyridine 122.82
    dibutyl ether 10.22
    2,6-dimethyl-4-heptanol 12.17
    DEF 56.94
    dimethyl isosorbide 90.61
    tetrachloroethylene 72.3
    eugenol 59.86
    triacetin 49.55
    span 80 39.77
    1,4-butanediol 23.07
    1,1-dichloroethane 61.47
    2-methyl-1-pentanol 30.28
    methyl formate 51.18
    2-methyl-1-butanol 25.19
    n-decane 1.22
    butyronitrile 43.39
    3,7-dimethyl-1-octanol 16.53
    1-chlorooctane 7.53
    1-chlorotetradecane 3.45
    n-nonane 0.88
    undecane 0.9
    tert-butylcyclohexane 2.62
    cyclooctane 1.29
    cyclopentanol 44.23
    tetrahydropyran 65.59
    tert-amyl methyl ether 17.94
    2,5,8-trioxanonane 63.61
    1-hexene 7.15
    2-isopropoxyethanol 45.99
    2,2,2-trifluoroethanol 39.8
    methyl butyrate 50.34

    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