2,3,3-Trimethylindanone

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  • Identifiers

    CAS number
    54440-17-4

    Molecular formula
    C12H14O

    SMILES
    CC1C(=O)C2=CC=CC=C2C1(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 56.94%
    Woody 56.37%
    Camphoreous 45.39%
    Phenolic 43.84%
    Tobacco 43.59%
    Mint 37.04%
    Spicy 36.55%
    Dry 35.03%
    Sweet 33.27%
    Musk 32.53%

     

    Flavor
    Bitter 54.85%
    Herbal 42.22%
    Camphor 37.18%
    Woody 35.61%
    Minty 27.24%
    Phenolic 25.65%
    Medicinal 23.82%
    Red fruit 21.11%
    Ripe apricot 20.95%
    Cedarleaf 20.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.0 (neutral)

    Molecular weight
    174.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    269°C

    Flash point

    • 117.54 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Sparingly soluble (in ethanol)

  • Synonyms

    • 54440-17-4
    • 2,3,3-Trimethylindanone
    • 1H-Inden-1-one, 2,3-dihydro-2,3,3-trimethyl-
    • 2,3,3-trimethyl-2H-inden-1-one
    • 19D876M98B
    • SAFRALEINE
    • UNII-19D876M98B
    • FEMA NO. 4556
    • DTXSID20886101
    • 2,3,3-TRIMETHYL-1-INDANONE
    • 2,3-dihydro-2,3,3-trimethyl-1h-inden-1-one
    • SAFFRON INDENONE
    • SCHEMBL481124
    • 3,3,2-Trimethyl-1-indanone
    • DTXCID201025443
    • 1-INDANONE, 2,3,3-TRIMETHYL-
    • 2,3,3-trimethyl-2,3-dihydro-1h-inden-1-one
    • Q27252096
    • 639-608-1

  • Applications

    2,3,3-Trimethylindanone (CAS 54440-17-4) is a bicyclic ketone used across several industrial sectors as an intermediate or fragrance-related ingredient. In perfumery, it is commonly regarded as a specialty odorant or fixative for fragrance formulations; in cosmetics and personal care, it may serve as a fragrance constituent. In household products, it can be employed as a fragrance additive for air fresheners and cleaners. In coatings and inks, it may function as a fragrance component or chemical precursor for specialty odor-active systems. In industrial manufacturing, it is used as an intermediate in the synthesis of more complex specialty chemicals. In pharmaceuticals, it is evaluated as an intermediate in the synthesis of pharmaceutical intermediates, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 876.58
    methanol 1117.34
    isopropanol 689.21
    water 33.01
    ethyl acetate 1264.53
    n-propanol 787.33
    acetone 1711.92
    n-butanol 626.25
    acetonitrile 2012.88
    DMF 1934.01
    toluene 857.9
    isobutanol 553.07
    1,4-dioxane 3126.29
    methyl acetate 1432.01
    THF 2880.49
    2-butanone 1280.72
    n-pentanol 376.61
    sec-butanol 490.44
    n-hexane 125.13
    ethylene glycol 255.55
    NMP 1198.72
    cyclohexane 203.41
    DMSO 969.11
    n-butyl acetate 625.12
    n-octanol 310.69
    chloroform 3497.2
    n-propyl acetate 626.95
    acetic acid 676.28
    dichloromethane 3150.25
    cyclohexanone 1746.11
    propylene glycol 212.19
    isopropyl acetate 694.08
    DMAc 876.9
    2-ethoxyethanol 705.75
    isopentanol 477.59
    n-heptane 69.69
    ethyl formate 874.52
    1,2-dichloroethane 2144.94
    n-hexanol 495.9
    2-methoxyethanol 1289.12
    isobutyl acetate 414.38
    tetrachloromethane 712.42
    n-pentyl acetate 493.89
    transcutol 1301.52
    n-heptanol 298.26
    ethylbenzene 477.35
    MIBK 596.99
    2-propoxyethanol 938.79
    tert-butanol 653.84
    MTBE 793.58
    2-butoxyethanol 545.69
    propionic acid 664.68
    o-xylene 459.59
    formic acid 344.3
    diethyl ether 1289.59
    m-xylene 565.48
    p-xylene 618.29
    chlorobenzene 1076.14
    dimethyl carbonate 605.69
    n-octane 49.31
    formamide 765.06
    cyclopentanone 2079.48
    2-pentanone 1064.03
    anisole 878.5
    cyclopentyl methyl ether 1190.41
    gamma-butyrolactone 2243.85
    1-methoxy-2-propanol 859.15
    pyridine 1831.43
    3-pentanone 877.47
    furfural 1499.28
    n-dodecane 39.73
    diethylene glycol 686.49
    diisopropyl ether 359.86
    tert-amyl alcohol 465.88
    acetylacetone 1080.97
    n-hexadecane 47.58
    acetophenone 639.53
    methyl propionate 992.24
    isopentyl acetate 531.43
    trichloroethylene 3267.41
    n-nonanol 267.35
    cyclohexanol 626.14
    benzyl alcohol 541.65
    2-ethylhexanol 275.78
    isooctanol 245.48
    dipropyl ether 406.41
    1,2-dichlorobenzene 863.95
    ethyl lactate 258.52
    propylene carbonate 1018.86
    n-methylformamide 1377.04
    2-pentanol 418.6
    n-pentane 117.45
    1-propoxy-2-propanol 534.82
    1-methoxy-2-propyl acetate 601.47
    2-(2-methoxypropoxy) propanol 374.18
    mesitylene 346.21
    ε-caprolactone 1293.41
    p-cymene 195.0
    epichlorohydrin 2650.01
    1,1,1-trichloroethane 1894.57
    2-aminoethanol 412.32
    morpholine-4-carbaldehyde 1630.84
    sulfolane 1551.36
    2,2,4-trimethylpentane 53.23
    2-methyltetrahydrofuran 1717.05
    n-hexyl acetate 711.3
    isooctane 54.03
    2-(2-butoxyethoxy)ethanol 548.07
    sec-butyl acetate 414.23
    tert-butyl acetate 634.97
    decalin 105.33
    glycerin 325.41
    diglyme 1165.49
    acrylic acid 584.94
    isopropyl myristate 245.38
    n-butyric acid 761.66
    acetyl acetate 651.82
    di(2-ethylhexyl) phthalate 202.64
    ethyl propionate 590.44
    nitromethane 1896.78
    1,2-diethoxyethane 676.25
    benzonitrile 938.04
    trioctyl phosphate 159.25
    1-bromopropane 1004.18
    gamma-valerolactone 2278.42
    n-decanol 197.27
    triethyl phosphate 209.73
    4-methyl-2-pentanol 252.62
    propionitrile 1403.43
    vinylene carbonate 1084.51
    1,1,2-trichlorotrifluoroethane 906.82
    DMS 649.31
    cumene 298.66
    2-octanol 238.62
    2-hexanone 614.32
    octyl acetate 311.98
    limonene 242.27
    1,2-dimethoxyethane 1270.14
    ethyl orthosilicate 198.81
    tributyl phosphate 192.95
    diacetone alcohol 550.94
    N,N-dimethylaniline 481.58
    acrylonitrile 1638.89
    aniline 760.37
    1,3-propanediol 638.84
    bromobenzene 1120.14
    dibromomethane 1870.01
    1,1,2,2-tetrachloroethane 2059.02
    2-methyl-cyclohexyl acetate 324.1
    tetrabutyl urea 240.88
    diisobutyl methanol 165.32
    2-phenylethanol 556.54
    styrene 577.12
    dioctyl adipate 284.98
    dimethyl sulfate 686.01
    ethyl butyrate 417.29
    methyl lactate 362.92
    butyl lactate 288.68
    diethyl carbonate 300.71
    propanediol butyl ether 378.89
    triethyl orthoformate 283.04
    p-tert-butyltoluene 201.27
    methyl 4-tert-butylbenzoate 471.55
    morpholine 2610.17
    tert-butylamine 421.38
    n-dodecanol 148.84
    dimethoxymethane 1460.75
    ethylene carbonate 953.19
    cyrene 394.99
    2-ethoxyethyl acetate 653.86
    2-ethylhexyl acetate 425.01
    1,2,4-trichlorobenzene 898.67
    4-methylpyridine 1691.21
    dibutyl ether 386.46
    2,6-dimethyl-4-heptanol 165.32
    DEF 990.65
    dimethyl isosorbide 684.15
    tetrachloroethylene 1555.71
    eugenol 464.64
    triacetin 462.94
    span 80 331.03
    1,4-butanediol 248.11
    1,1-dichloroethane 2013.9
    2-methyl-1-pentanol 319.99
    methyl formate 1178.06
    2-methyl-1-butanol 451.8
    n-decane 66.38
    butyronitrile 1162.45
    3,7-dimethyl-1-octanol 253.23
    1-chlorooctane 275.68
    1-chlorotetradecane 109.62
    n-nonane 65.44
    undecane 50.53
    tert-butylcyclohexane 94.03
    cyclooctane 81.81
    cyclopentanol 703.99
    tetrahydropyran 2092.15
    tert-amyl methyl ether 486.81
    2,5,8-trioxanonane 617.05
    1-hexene 359.45
    2-isopropoxyethanol 486.41
    2,2,2-trifluoroethanol 441.11
    methyl butyrate 706.02

    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