1-(4-Hydroxy-3-methoxyphenyl)hexadec-4-en-3-one

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  • Identifiers

    CAS number
    99742-10-6

    Molecular formula
    C23H36O3

    SMILES
    CCCCCCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 43.84%
    Waxy 36.35%
    Fatty 31.99%
    Balsamic 31.06%
    Floral 30.12%
    Sweet 29.45%
    Milky 28.77%
    Woody 27.7%
    Oily 26.82%
    Fruity 26.46%

     

    Flavor
    Herbal 53.79%
    Woody 39.74%
    Spicy 30.64%
    Waxy 28.09%
    Warm 27.71%
    Jasmin 27.69%
    Oily 27.68%
    Mild 25.6%
    Floral 25.09%
    Celery 23.69%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.9

    pKa est.
    10.12 (weak base)

    Molecular weight
    360.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    490°C

    Flash point

    • 189.91 ˚C est.

  • Synonyms

    • SCHEMBL30335074
    • DTXSID20873733
    • 1-(4-hydroxy-3-methoxyphenyl)hexadec-4-en-3-one
    • 99742-10-6
    • 99742-10-6

  • Applications

    1-(4-Hydroxy-3-methoxyphenyl)hexadec-4-en-3-one (CAS 99742-10-6) is typically encountered as an organic synthesis intermediate with potential applications across fragrance, cosmetics, and materials sectors. In perfumery, it can function as a fragrance precursor or odorant component, supporting the synthesis of long-chain aryl enone aroma molecules. In cosmetics and personal care, it serves as a building block for fragrance ingredients used in creams, lotions, and cleansers. In polymers and plastics, it can be used as a reactive intermediate to introduce aryl enone motifs into specialty polymers or as a precursor for resins and coating chemistries. In coatings and inks, its aryl enone framework may be utilized as a reactive intermediate or fragrance additive during formulation. In industrial manufacturing and pharmaceutical research contexts, it is commonly evaluated as a synthetic building block for advanced organic molecules, subject to regulatory requirements and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 683.13
    methanol 748.37
    isopropanol 455.92
    water 0.15
    ethyl acetate 1177.49
    n-propanol 544.56
    acetone 1883.72
    n-butanol 368.47
    acetonitrile 506.43
    DMF 719.91
    toluene 179.17
    isobutanol 306.45
    1,4-dioxane 977.31
    methyl acetate 759.9
    THF 2017.1
    2-butanone 1052.49
    n-pentanol 210.19
    sec-butanol 364.58
    n-hexane 9.22
    ethylene glycol 24.0
    NMP 475.81
    cyclohexane 83.89
    DMSO 1953.81
    n-butyl acetate 386.88
    n-octanol 82.75
    chloroform 1304.57
    n-propyl acetate 590.09
    acetic acid 530.97
    dichloromethane 1693.19
    cyclohexanone 1318.48
    propylene glycol 75.15
    isopropyl acetate 608.34
    DMAc 905.39
    2-ethoxyethanol 474.73
    isopentanol 290.36
    n-heptane 10.11
    ethyl formate 403.41
    1,2-dichloroethane 1357.13
    n-hexanol 123.22
    2-methoxyethanol 680.11
    isobutyl acetate 302.86
    tetrachloromethane 216.34
    n-pentyl acetate 407.54
    transcutol 1265.41
    n-heptanol 97.14
    ethylbenzene 84.66
    MIBK 419.38
    2-propoxyethanol 312.67
    tert-butanol 527.6
    MTBE 593.21
    2-butoxyethanol 275.81
    propionic acid 361.25
    o-xylene 103.87
    formic acid 92.52
    diethyl ether 622.12
    m-xylene 92.62
    p-xylene 121.03
    chlorobenzene 286.98
    dimethyl carbonate 209.78
    n-octane 8.93
    formamide 257.63
    cyclopentanone 1318.73
    2-pentanone 887.28
    anisole 234.1
    cyclopentyl methyl ether 526.34
    gamma-butyrolactone 1120.38
    1-methoxy-2-propanol 467.97
    pyridine 694.44
    3-pentanone 536.66
    furfural 576.62
    n-dodecane 7.02
    diethylene glycol 156.97
    diisopropyl ether 109.83
    tert-amyl alcohol 376.11
    acetylacetone 1028.46
    n-hexadecane 8.3
    acetophenone 273.71
    methyl propionate 603.38
    isopentyl acetate 332.25
    trichloroethylene 1608.41
    n-nonanol 82.25
    cyclohexanol 387.61
    benzyl alcohol 185.97
    2-ethylhexanol 85.28
    isooctanol 96.41
    dipropyl ether 160.21
    1,2-dichlorobenzene 266.15
    ethyl lactate 158.02
    propylene carbonate 503.66
    n-methylformamide 367.89
    2-pentanol 207.6
    n-pentane 9.83
    1-propoxy-2-propanol 245.41
    1-methoxy-2-propyl acetate 375.89
    2-(2-methoxypropoxy) propanol 184.18
    mesitylene 61.29
    ε-caprolactone 931.9
    p-cymene 49.71
    epichlorohydrin 1444.62
    1,1,1-trichloroethane 997.56
    2-aminoethanol 110.51
    morpholine-4-carbaldehyde 523.16
    sulfolane 1126.1
    2,2,4-trimethylpentane 13.48
    2-methyltetrahydrofuran 1001.56
    n-hexyl acetate 333.29
    isooctane 8.47
    2-(2-butoxyethoxy)ethanol 303.69
    sec-butyl acetate 342.11
    tert-butyl acetate 598.66
    decalin 21.92
    glycerin 85.1
    diglyme 795.05
    acrylic acid 212.31
    isopropyl myristate 96.67
    n-butyric acid 728.75
    acetyl acetate 534.48
    di(2-ethylhexyl) phthalate 86.08
    ethyl propionate 435.75
    nitromethane 1270.96
    1,2-diethoxyethane 490.72
    benzonitrile 237.78
    trioctyl phosphate 65.44
    1-bromopropane 541.19
    gamma-valerolactone 1406.77
    n-decanol 55.12
    triethyl phosphate 122.99
    4-methyl-2-pentanol 107.82
    propionitrile 374.5
    vinylene carbonate 406.88
    1,1,2-trichlorotrifluoroethane 606.51
    DMS 264.75
    cumene 54.2
    2-octanol 78.03
    2-hexanone 433.89
    octyl acetate 131.05
    limonene 85.46
    1,2-dimethoxyethane 840.53
    ethyl orthosilicate 125.85
    tributyl phosphate 87.74
    diacetone alcohol 490.85
    N,N-dimethylaniline 124.39
    acrylonitrile 358.28
    aniline 222.57
    1,3-propanediol 273.13
    bromobenzene 294.8
    dibromomethane 951.92
    1,1,2,2-tetrachloroethane 1389.79
    2-methyl-cyclohexyl acetate 190.46
    tetrabutyl urea 121.12
    diisobutyl methanol 68.19
    2-phenylethanol 147.14
    styrene 115.28
    dioctyl adipate 165.82
    dimethyl sulfate 315.52
    ethyl butyrate 305.27
    methyl lactate 168.81
    butyl lactate 230.89
    diethyl carbonate 194.16
    propanediol butyl ether 193.78
    triethyl orthoformate 190.02
    p-tert-butyltoluene 47.79
    methyl 4-tert-butylbenzoate 222.94
    morpholine 1235.71
    tert-butylamine 217.54
    n-dodecanol 40.2
    dimethoxymethane 718.79
    ethylene carbonate 453.11
    cyrene 192.0
    2-ethoxyethyl acetate 520.68
    2-ethylhexyl acetate 236.89
    1,2,4-trichlorobenzene 302.64
    4-methylpyridine 489.43
    dibutyl ether 172.75
    2,6-dimethyl-4-heptanol 68.19
    DEF 619.36
    dimethyl isosorbide 365.36
    tetrachloroethylene 811.23
    eugenol 202.85
    triacetin 345.23
    span 80 162.06
    1,4-butanediol 86.48
    1,1-dichloroethane 1123.93
    2-methyl-1-pentanol 183.03
    methyl formate 299.64
    2-methyl-1-butanol 260.55
    n-decane 13.94
    butyronitrile 432.89
    3,7-dimethyl-1-octanol 89.89
    1-chlorooctane 75.25
    1-chlorotetradecane 24.45
    n-nonane 12.67
    undecane 9.25
    tert-butylcyclohexane 17.08
    cyclooctane 13.53
    cyclopentanol 371.54
    tetrahydropyran 1414.27
    tert-amyl methyl ether 306.6
    2,5,8-trioxanonane 400.07
    1-hexene 60.24
    2-isopropoxyethanol 299.23
    2,2,2-trifluoroethanol 167.34
    methyl butyrate 602.04

    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