Onitin

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  • Identifiers

    CAS number
    53823-02-2

    Molecular formula
    C15H20O3

    SMILES
    CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO

    Safety labels

  • Odor profile

    Fragrance
    Sweet 53.06%
    Musk 45.27%
    Woody 41.24%
    Powdery 39.89%
    Dry 38.34%
    Phenolic 37.37%
    Spicy 29.85%
    Vanilla 28.32%
    Balsamic 27.03%
    Creamy 26.54%

     

    Flavor
    Bitter 65.52%
    Woody 24.41%
    Odorless 23.28%
    Parsley 21.87%
    Eugenol 21.79%
    Mild 21.54%
    Bland 21.25%
    Sweet-like 20.93%
    Ripe apricot 20.74%
    Camphor 20.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    9.12 (weak base)

    Molecular weight
    248.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    745°C

    Flash point

    • 194.45 ˚C est.

  • Synonyms

    • Onitin
    • 53823-02-2
    • 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
    • DTXSID20202105
    • RefChem:168259
    • DTXCID80124596
    • 4-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-Dihydro-1H-inden-1-one
    • 1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
    • 2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one; 2,2,5,7-Tetramethyl-4-hydroxy-6-(2-hydroxyethyl)indanone
    • CHEMBL261243
    • orb1681966
    • SCHEMBL16489156
    • CHEBI:196151
    • DCA82302
    • HY-N3136
    • AKOS022663882
    • FS-9991
    • 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
    • DA-56448
    • CS-0023338
    • 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethylindanone
    • B0005-123296
    • 53823-02-2

  • Applications

    Onitin (CAS 53823-02-2) is used as an intermediate in specialty chemical synthesis; it may function as a solvent or co-solvent in industrial formulations; it can act as a plasticizer or stabilizer for polymers and coatings; it is used as an additive in coatings, inks, and adhesives; and it may be evaluated for cosmetics/personal care and household cleaning formulations as a solvent or vehicle, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 91.62
    methanol 142.88
    isopropanol 112.22
    water 0.85
    ethyl acetate 61.56
    n-propanol 80.76
    acetone 137.45
    n-butanol 83.48
    acetonitrile 45.45
    DMF 280.42
    toluene 39.56
    isobutanol 61.38
    1,4-dioxane 208.35
    methyl acetate 69.03
    THF 335.61
    2-butanone 96.67
    n-pentanol 53.51
    sec-butanol 55.43
    n-hexane 1.05
    ethylene glycol 38.41
    NMP 103.66
    cyclohexane 1.74
    DMSO 137.58
    n-butyl acetate 67.23
    n-octanol 39.24
    chloroform 145.26
    n-propyl acetate 52.5
    acetic acid 53.49
    dichloromethane 107.85
    cyclohexanone 125.07
    propylene glycol 31.26
    isopropyl acetate 55.03
    DMAc 152.29
    2-ethoxyethanol 109.07
    isopentanol 69.63
    n-heptane 1.39
    ethyl formate 61.72
    1,2-dichloroethane 77.81
    n-hexanol 77.76
    2-methoxyethanol 186.49
    isobutyl acetate 50.39
    tetrachloromethane 21.8
    n-pentyl acetate 69.18
    transcutol 73.82
    n-heptanol 56.12
    ethylbenzene 27.44
    MIBK 65.62
    2-propoxyethanol 160.58
    tert-butanol 133.35
    MTBE 60.37
    2-butoxyethanol 98.79
    propionic acid 37.74
    o-xylene 26.5
    formic acid 33.62
    diethyl ether 47.61
    m-xylene 35.71
    p-xylene 38.86
    chlorobenzene 55.9
    dimethyl carbonate 50.5
    n-octane 1.91
    formamide 65.0
    cyclopentanone 189.56
    2-pentanone 85.91
    anisole 66.48
    cyclopentyl methyl ether 65.16
    gamma-butyrolactone 172.34
    1-methoxy-2-propanol 145.78
    pyridine 112.72
    3-pentanone 50.33
    furfural 144.65
    n-dodecane 1.96
    diethylene glycol 147.75
    diisopropyl ether 15.31
    tert-amyl alcohol 67.77
    acetylacetone 102.46
    n-hexadecane 2.34
    acetophenone 72.56
    methyl propionate 59.46
    isopentyl acetate 78.29
    trichloroethylene 142.5
    n-nonanol 37.47
    cyclohexanol 46.81
    benzyl alcohol 73.78
    2-ethylhexanol 36.87
    isooctanol 46.49
    dipropyl ether 24.93
    1,2-dichlorobenzene 55.73
    ethyl lactate 38.24
    propylene carbonate 83.4
    n-methylformamide 113.69
    2-pentanol 43.9
    n-pentane 1.05
    1-propoxy-2-propanol 86.9
    1-methoxy-2-propyl acetate 80.39
    2-(2-methoxypropoxy) propanol 55.41
    mesitylene 20.31
    ε-caprolactone 92.58
    p-cymene 20.96
    epichlorohydrin 191.91
    1,1,1-trichloroethane 68.52
    2-aminoethanol 59.97
    morpholine-4-carbaldehyde 168.07
    sulfolane 137.65
    2,2,4-trimethylpentane 1.59
    2-methyltetrahydrofuran 103.66
    n-hexyl acetate 71.62
    isooctane 1.79
    2-(2-butoxyethoxy)ethanol 71.03
    sec-butyl acetate 38.62
    tert-butyl acetate 63.66
    decalin 2.8
    glycerin 60.38
    diglyme 125.05
    acrylic acid 37.45
    isopropyl myristate 27.09
    n-butyric acid 65.54
    acetyl acetate 47.66
    di(2-ethylhexyl) phthalate 35.77
    ethyl propionate 42.26
    nitromethane 105.42
    1,2-diethoxyethane 48.47
    benzonitrile 77.95
    trioctyl phosphate 27.99
    1-bromopropane 29.34
    gamma-valerolactone 217.51
    n-decanol 27.54
    triethyl phosphate 27.13
    4-methyl-2-pentanol 34.02
    propionitrile 55.12
    vinylene carbonate 89.81
    1,1,2-trichlorotrifluoroethane 101.38
    DMS 53.72
    cumene 22.11
    2-octanol 38.82
    2-hexanone 58.17
    octyl acetate 37.56
    limonene 20.26
    1,2-dimethoxyethane 157.97
    ethyl orthosilicate 26.76
    tributyl phosphate 25.47
    diacetone alcohol 88.46
    N,N-dimethylaniline 48.9
    acrylonitrile 76.68
    aniline 52.44
    1,3-propanediol 107.61
    bromobenzene 51.62
    dibromomethane 62.87
    1,1,2,2-tetrachloroethane 110.54
    2-methyl-cyclohexyl acetate 47.6
    tetrabutyl urea 38.34
    diisobutyl methanol 24.12
    2-phenylethanol 88.83
    styrene 26.74
    dioctyl adipate 35.04
    dimethyl sulfate 67.46
    ethyl butyrate 40.08
    methyl lactate 46.51
    butyl lactate 50.13
    diethyl carbonate 29.18
    propanediol butyl ether 60.69
    triethyl orthoformate 32.78
    p-tert-butyltoluene 20.59
    methyl 4-tert-butylbenzoate 69.38
    morpholine 181.32
    tert-butylamine 53.45
    n-dodecanol 19.87
    dimethoxymethane 193.53
    ethylene carbonate 71.61
    cyrene 81.34
    2-ethoxyethyl acetate 80.09
    2-ethylhexyl acetate 54.97
    1,2,4-trichlorobenzene 58.56
    4-methylpyridine 109.92
    dibutyl ether 24.44
    2,6-dimethyl-4-heptanol 24.12
    DEF 70.49
    dimethyl isosorbide 100.17
    tetrachloroethylene 77.35
    eugenol 79.73
    triacetin 53.3
    span 80 48.87
    1,4-butanediol 49.06
    1,1-dichloroethane 73.19
    2-methyl-1-pentanol 48.23
    methyl formate 107.02
    2-methyl-1-butanol 52.66
    n-decane 3.54
    butyronitrile 60.86
    3,7-dimethyl-1-octanol 31.47
    1-chlorooctane 19.06
    1-chlorotetradecane 7.36
    n-nonane 2.76
    undecane 2.58
    tert-butylcyclohexane 3.1
    cyclooctane 0.96
    cyclopentanol 56.75
    tetrahydropyran 104.66
    tert-amyl methyl ether 36.84
    2,5,8-trioxanonane 87.16
    1-hexene 7.43
    2-isopropoxyethanol 81.58
    2,2,2-trifluoroethanol 36.79
    methyl butyrate 58.87

    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