2-Methyl-3-nonacosanone

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  • Identifiers

    CAS number
    117596-98-2

    Molecular formula
    C30H60O

    SMILES
    CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Waxy 75.21%
    Fatty 60.13%
    Oily 42.84%
    Odorless 27.49%
    Meaty 21.87%
    Savory 20.22%
    Creamy 19.99%
    Fishy 19.11%
    Dairy 18.14%
    Milky 16.86%

     

    Flavor
    Waxy 49.88%
    Mild 32.24%
    Bland 31.9%
    Alkane 31.7%
    Fatty 27.61%
    Faint 25.47%
    Oily 24.58%
    Fat 24.27%
    Slightly waxy 24.26%
    Delicate 23.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    14.3

    pKa est.
    9.3 (weak base)

    Molecular weight
    436.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    514°C

    Flash point

    • 221.68 ˚C est.

  • Synonyms

    • 2-Methyl-3-nonacosanone
    • 117596-98-2
    • RefChem:88090
    • 2-methylnonacosan-3-one
    • CHEBI:175528
    • DTXSID301313584
    • 117596-98-2

  • Applications

    2-Methyl-3-nonacosanone, CAS 117596-98-2, is a long-chain aliphatic ketone with primary uses as a fragrance ingredient and fixative in perfumery and cosmetics. Its low volatility and high molecular weight help extend fragrance longevity in perfumes and personal care formulations. The compound is also evaluated as an intermediate for the synthesis of specialty fragrance-related chemicals in industrial manufacturing. It may appear as a fragrance component in household products (air fresheners and cleaners) and can be considered as a raw material or intermediate in chemical syntheses for fragrance compounds or other specialty applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.4
    methanol 11.9
    isopropanol 15.1
    water 0.12
    ethyl acetate 275.29
    n-propanol 22.92
    acetone 99.22
    n-butanol 33.58
    acetonitrile 39.42
    DMF 143.82
    toluene 93.59
    isobutanol 29.25
    1,4-dioxane 238.77
    methyl acetate 137.66
    THF 498.99
    2-butanone 185.76
    n-pentanol 29.51
    sec-butanol 37.6
    n-hexane 39.63
    ethylene glycol 1.32
    NMP 603.71
    cyclohexane 235.33
    DMSO 153.04
    n-butyl acetate 370.26
    n-octanol 84.05
    chloroform 798.92
    n-propyl acetate 357.95
    acetic acid 49.75
    dichloromethane 780.88
    cyclohexanone 761.58
    propylene glycol 3.96
    isopropyl acetate 316.78
    DMAc 398.6
    2-ethoxyethanol 71.08
    isopentanol 56.82
    n-heptane 62.77
    ethyl formate 92.27
    1,2-dichloroethane 431.87
    n-hexanol 33.12
    2-methoxyethanol 60.11
    isobutyl acetate 260.22
    tetrachloromethane 281.55
    n-pentyl acetate 690.01
    transcutol 587.53
    n-heptanol 71.26
    ethylbenzene 98.9
    MIBK 261.19
    2-propoxyethanol 85.09
    tert-butanol 43.95
    MTBE 169.89
    2-butoxyethanol 172.4
    propionic acid 63.06
    o-xylene 116.5
    formic acid 9.34
    diethyl ether 124.77
    m-xylene 87.81
    p-xylene 158.83
    chlorobenzene 224.99
    dimethyl carbonate 63.05
    n-octane 33.74
    formamide 21.34
    cyclopentanone 604.0
    2-pentanone 224.51
    anisole 194.84
    cyclopentyl methyl ether 403.55
    gamma-butyrolactone 577.61
    1-methoxy-2-propanol 78.28
    pyridine 251.26
    3-pentanone 231.73
    furfural 377.69
    n-dodecane 14.09
    diethylene glycol 23.76
    diisopropyl ether 107.05
    tert-amyl alcohol 84.17
    acetylacetone 353.55
    n-hexadecane 18.0
    acetophenone 289.91
    methyl propionate 175.5
    isopentyl acetate 416.58
    trichloroethylene 816.19
    n-nonanol 94.71
    cyclohexanol 135.02
    benzyl alcohol 70.42
    2-ethylhexanol 79.49
    isooctanol 96.08
    dipropyl ether 266.94
    1,2-dichlorobenzene 353.52
    ethyl lactate 99.14
    propylene carbonate 413.35
    n-methylformamide 49.16
    2-pentanol 39.9
    n-pentane 23.22
    1-propoxy-2-propanol 141.02
    1-methoxy-2-propyl acetate 330.17
    2-(2-methoxypropoxy) propanol 176.02
    mesitylene 88.73
    ε-caprolactone 735.42
    p-cymene 116.73
    epichlorohydrin 549.37
    1,1,1-trichloroethane 731.9
    2-aminoethanol 6.14
    morpholine-4-carbaldehyde 366.75
    sulfolane 935.4
    2,2,4-trimethylpentane 36.6
    2-methyltetrahydrofuran 495.39
    n-hexyl acetate 521.58
    isooctane 19.22
    2-(2-butoxyethoxy)ethanol 211.79
    sec-butyl acetate 340.87
    tert-butyl acetate 477.64
    decalin 77.72
    glycerin 8.68
    diglyme 680.54
    acrylic acid 41.03
    isopropyl myristate 183.92
    n-butyric acid 173.29
    acetyl acetate 227.5
    di(2-ethylhexyl) phthalate 114.16
    ethyl propionate 340.37
    nitromethane 165.89
    1,2-diethoxyethane 421.46
    benzonitrile 131.45
    trioctyl phosphate 89.31
    1-bromopropane 274.06
    gamma-valerolactone 794.49
    n-decanol 56.19
    triethyl phosphate 270.06
    4-methyl-2-pentanol 43.65
    propionitrile 57.43
    vinylene carbonate 293.01
    1,1,2-trichlorotrifluoroethane 329.96
    DMS 227.14
    cumene 82.97
    2-octanol 86.13
    2-hexanone 258.98
    octyl acetate 197.77
    limonene 221.52
    1,2-dimethoxyethane 329.78
    ethyl orthosilicate 276.84
    tributyl phosphate 133.85
    diacetone alcohol 253.93
    N,N-dimethylaniline 153.49
    acrylonitrile 53.19
    aniline 78.49
    1,3-propanediol 16.72
    bromobenzene 310.17
    dibromomethane 496.42
    1,1,2,2-tetrachloroethane 840.17
    2-methyl-cyclohexyl acetate 394.25
    tetrabutyl urea 210.28
    diisobutyl methanol 96.23
    2-phenylethanol 74.91
    styrene 106.25
    dioctyl adipate 298.27
    dimethyl sulfate 170.87
    ethyl butyrate 505.77
    methyl lactate 56.53
    butyl lactate 295.37
    diethyl carbonate 271.85
    propanediol butyl ether 103.53
    triethyl orthoformate 437.15
    p-tert-butyltoluene 105.78
    methyl 4-tert-butylbenzoate 402.91
    morpholine 252.44
    tert-butylamine 40.54
    n-dodecanol 38.72
    dimethoxymethane 113.53
    ethylene carbonate 290.63
    cyrene 193.79
    2-ethoxyethyl acetate 549.32
    2-ethylhexyl acetate 408.25
    1,2,4-trichlorobenzene 416.65
    4-methylpyridine 268.92
    dibutyl ether 344.66
    2,6-dimethyl-4-heptanol 96.23
    DEF 333.28
    dimethyl isosorbide 522.14
    tetrachloroethylene 536.64
    eugenol 232.67
    triacetin 524.25
    span 80 181.38
    1,4-butanediol 8.51
    1,1-dichloroethane 357.55
    2-methyl-1-pentanol 54.98
    methyl formate 42.87
    2-methyl-1-butanol 54.45
    n-decane 39.35
    butyronitrile 79.27
    3,7-dimethyl-1-octanol 107.6
    1-chlorooctane 159.14
    1-chlorotetradecane 44.62
    n-nonane 39.21
    undecane 21.47
    tert-butylcyclohexane 52.25
    cyclooctane 69.07
    cyclopentanol 107.77
    tetrahydropyran 393.86
    tert-amyl methyl ether 207.38
    2,5,8-trioxanonane 329.46
    1-hexene 70.07
    2-isopropoxyethanol 80.98
    2,2,2-trifluoroethanol 42.82
    methyl butyrate 467.42

    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