Angustione

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  • Identifiers

    CAS number
    641-11-2

    Molecular formula
    C11H16O3

    SMILES
    CC1CC(C(=O)C(C1=O)C(=O)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 50.65%
    Fruity 46.29%
    Burnt 41.86%
    Mint 32.97%
    Tobacco 31.17%
    Ketonic 29.39%
    Woody 28.95%
    Sweet 27.54%
    Roasted 25.25%
    Nutty 24.04%

     

    Flavor
    Fruity 45.06%
    Sweet 41.12%
    Caramel 35.06%
    Tobacco 27.65%
    Berry 24.82%
    Maple 24.27%
    Minty 23.83%
    Sugar 22.48%
    Toffee 22.15%
    Molasses 22.09%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    6.77 (neutral)

    Molecular weight
    196.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    297°C

    Flash point

    • 119.8 ˚C est.

  • Synonyms

    • angustione
    • 641-11-2
    • 2-Acetyl-4,4,6-trimethyl-1,3-cyclohexanedione
    • SCHEMBL1573211
    • DB-163765
    • 641-11-2

  • Applications

    Angustione (CAS 641-11-2) is an industrial chemical considered for several applications. It may be used as an intermediate in chemical synthesis, as a solvent in formulations and processing, as a plasticizer or stabilizer in polymers, as an odorant or fragrance fixative in perfumery and cosmetics, and as a processing aid in coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 151.34
    methanol 212.69
    isopropanol 182.97
    water 3.46
    ethyl acetate 233.59
    n-propanol 156.79
    acetone 300.09
    n-butanol 157.11
    acetonitrile 213.08
    DMF 491.71
    toluene 171.61
    isobutanol 137.01
    1,4-dioxane 448.05
    methyl acetate 249.32
    THF 818.19
    2-butanone 270.04
    n-pentanol 111.12
    sec-butanol 158.54
    n-hexane 21.8
    ethylene glycol 75.46
    NMP 358.08
    cyclohexane 31.2
    DMSO 320.9
    n-butyl acetate 141.88
    n-octanol 106.74
    chloroform 542.72
    n-propyl acetate 122.04
    acetic acid 119.61
    dichloromethane 432.15
    cyclohexanone 362.07
    propylene glycol 86.13
    isopropyl acetate 168.25
    DMAc 365.05
    2-ethoxyethanol 155.48
    isopentanol 149.81
    n-heptane 13.76
    ethyl formate 187.98
    1,2-dichloroethane 314.6
    n-hexanol 190.2
    2-methoxyethanol 305.0
    isobutyl acetate 90.27
    tetrachloromethane 94.19
    n-pentyl acetate 105.77
    transcutol 177.66
    n-heptanol 96.74
    ethylbenzene 108.57
    MIBK 182.7
    2-propoxyethanol 281.36
    tert-butanol 246.12
    MTBE 188.11
    2-butoxyethanol 141.93
    propionic acid 142.76
    o-xylene 120.48
    formic acid 70.28
    diethyl ether 182.47
    m-xylene 150.86
    p-xylene 129.58
    chlorobenzene 195.35
    dimethyl carbonate 108.15
    n-octane 10.38
    formamide 81.41
    cyclopentanone 479.06
    2-pentanone 246.87
    anisole 188.96
    cyclopentyl methyl ether 309.44
    gamma-butyrolactone 484.76
    1-methoxy-2-propanol 270.78
    pyridine 252.02
    3-pentanone 180.95
    furfural 374.8
    n-dodecane 9.44
    diethylene glycol 236.81
    diisopropyl ether 69.3
    tert-amyl alcohol 187.67
    acetylacetone 281.32
    n-hexadecane 11.12
    acetophenone 170.68
    methyl propionate 201.54
    isopentyl acetate 134.47
    trichloroethylene 496.29
    n-nonanol 88.68
    cyclohexanol 203.88
    benzyl alcohol 146.53
    2-ethylhexanol 98.56
    isooctanol 74.86
    dipropyl ether 79.11
    1,2-dichlorobenzene 187.33
    ethyl lactate 88.21
    propylene carbonate 258.06
    n-methylformamide 212.0
    2-pentanol 129.37
    n-pentane 20.68
    1-propoxy-2-propanol 169.23
    1-methoxy-2-propyl acetate 168.15
    2-(2-methoxypropoxy) propanol 114.15
    mesitylene 94.33
    ε-caprolactone 299.75
    p-cymene 59.49
    epichlorohydrin 520.53
    1,1,1-trichloroethane 306.22
    2-aminoethanol 101.21
    morpholine-4-carbaldehyde 383.68
    sulfolane 456.45
    2,2,4-trimethylpentane 15.43
    2-methyltetrahydrofuran 420.18
    n-hexyl acetate 168.59
    isooctane 14.42
    2-(2-butoxyethoxy)ethanol 131.94
    sec-butyl acetate 99.11
    tert-butyl acetate 170.91
    decalin 27.61
    glycerin 129.2
    diglyme 233.23
    acrylic acid 122.05
    isopropyl myristate 61.21
    n-butyric acid 190.75
    acetyl acetate 157.34
    di(2-ethylhexyl) phthalate 65.08
    ethyl propionate 130.78
    nitromethane 266.21
    1,2-diethoxyethane 101.12
    benzonitrile 195.11
    trioctyl phosphate 54.2
    1-bromopropane 206.76
    gamma-valerolactone 489.49
    n-decanol 65.91
    triethyl phosphate 64.31
    4-methyl-2-pentanol 97.31
    propionitrile 202.51
    vinylene carbonate 226.47
    1,1,2-trichlorotrifluoroethane 270.87
    DMS 146.7
    cumene 76.6
    2-octanol 79.16
    2-hexanone 147.04
    octyl acetate 81.36
    limonene 75.71
    1,2-dimethoxyethane 279.73
    ethyl orthosilicate 57.65
    tributyl phosphate 56.93
    diacetone alcohol 215.5
    N,N-dimethylaniline 131.42
    acrylonitrile 228.72
    aniline 164.28
    1,3-propanediol 163.93
    bromobenzene 196.2
    dibromomethane 316.99
    1,1,2,2-tetrachloroethane 432.37
    2-methyl-cyclohexyl acetate 100.79
    tetrabutyl urea 78.4
    diisobutyl methanol 58.58
    2-phenylethanol 169.93
    styrene 108.9
    dioctyl adipate 75.53
    dimethyl sulfate 189.11
    ethyl butyrate 95.95
    methyl lactate 134.38
    butyl lactate 86.11
    diethyl carbonate 69.42
    propanediol butyl ether 124.97
    triethyl orthoformate 66.41
    p-tert-butyltoluene 62.95
    methyl 4-tert-butylbenzoate 145.67
    morpholine 435.93
    tert-butylamine 135.79
    n-dodecanol 48.84
    dimethoxymethane 304.76
    ethylene carbonate 202.0
    cyrene 151.98
    2-ethoxyethyl acetate 123.19
    2-ethylhexyl acetate 105.99
    1,2,4-trichlorobenzene 209.9
    4-methylpyridine 309.72
    dibutyl ether 73.02
    2,6-dimethyl-4-heptanol 58.58
    DEF 226.69
    dimethyl isosorbide 215.96
    tetrachloroethylene 268.06
    eugenol 137.25
    triacetin 112.88
    span 80 98.27
    1,4-butanediol 79.13
    1,1-dichloroethane 322.29
    2-methyl-1-pentanol 107.76
    methyl formate 206.28
    2-methyl-1-butanol 138.97
    n-decane 15.88
    butyronitrile 208.29
    3,7-dimethyl-1-octanol 92.03
    1-chlorooctane 73.86
    1-chlorotetradecane 29.25
    n-nonane 15.37
    undecane 12.06
    tert-butylcyclohexane 26.14
    cyclooctane 14.06
    cyclopentanol 237.14
    tetrahydropyran 368.13
    tert-amyl methyl ether 158.43
    2,5,8-trioxanonane 162.53
    1-hexene 73.05
    2-isopropoxyethanol 128.01
    2,2,2-trifluoroethanol 88.75
    methyl butyrate 166.52

    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