1-(4-(Acetyloxy)-3-methoxyphenyl)-3-dodecanone

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  • Identifiers

    CAS number
    36700-49-9

    Molecular formula
    C21H32O4

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 47.94%
    Spicy 38.51%
    Sweet 35.65%
    Woody 33.88%
    Balsamic 32.44%
    Waxy 29.93%
    Fresh 28.74%
    Warm 27.57%
    Odorless 27.45%
    Dry 27.02%

     

    Flavor
    Herbal 47.44%
    Woody 45.23%
    Oily 32.09%
    Spicy 31.37%
    Floral 27.96%
    Warm 27.52%
    Mild 26.61%
    Waxy 25.45%
    Soapy 23.02%
    Jasmin 22.75%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    9.08 (weak base)

    Molecular weight
    348.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    445°C

    Flash point

    • 179.51 ˚C est.

  • Synonyms

    • 1-[4-(Acetyloxy)-3-methoxyphenyl]-3-Dodecanone
    • 36700-49-9
    • 1-(4-(Acetyloxy)-3-methoxyphenyl)-3-dodecanone
    • RefChem:224728
    • [8]-Paradyl acetate
    • [8]-Paradyl monoacetate
    • SCHEMBL30861607
    • CHEBI:175458
    • DTXSID301247892
    • 2-Methoxy-4-(3-oxododecyl)phenyl acetate
    • [2-methoxy-4-(3-oxododecyl)phenyl] acetate
    • 36700-49-9

  • Applications

    Chemical name 1-(4-(Acetyloxy)-3-methoxyphenyl)-3-dodecanone (CAS 36700-49-9) has applications primarily as a fragrance-related intermediate and odorant in perfumery; it is commonly used as a fragrance ingredient and may serve as a fixative to influence aroma longevity in formulations. In cosmetics and personal care, it can be employed as a fragrance component in creams, lotions, and toiletries within regulatory limits. In household products, it supports scent profiles in air fresheners, cleaners, and laundry products. In coatings, inks, and polymer formulations, it can act as an odorant additive or fragrance modifier to enhance product sensorial profiles. In industrial manufacturing, it is evaluated as an aroma chemical intermediate for the synthesis of more complex fragrance molecules. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 705.76
    methanol 1041.43
    isopropanol 407.82
    water 0.15
    ethyl acetate 1008.14
    n-propanol 484.39
    acetone 1667.79
    n-butanol 327.88
    acetonitrile 737.23
    DMF 1040.86
    toluene 158.32
    isobutanol 286.09
    1,4-dioxane 827.91
    methyl acetate 775.08
    THF 1415.57
    2-butanone 888.96
    n-pentanol 235.06
    sec-butanol 318.14
    n-hexane 2.65
    ethylene glycol 39.73
    NMP 675.41
    cyclohexane 17.24
    DMSO 2165.47
    n-butyl acetate 290.32
    n-octanol 53.49
    chloroform 1508.19
    n-propyl acetate 447.39
    acetic acid 663.03
    dichloromethane 2028.0
    cyclohexanone 1214.75
    propylene glycol 89.2
    isopropyl acetate 484.37
    DMAc 1297.29
    2-ethoxyethanol 562.65
    isopentanol 250.72
    n-heptane 1.81
    ethyl formate 408.99
    1,2-dichloroethane 1415.86
    n-hexanol 96.17
    2-methoxyethanol 810.85
    isobutyl acetate 249.05
    tetrachloromethane 120.82
    n-pentyl acetate 225.17
    transcutol 975.78
    n-heptanol 58.46
    ethylbenzene 78.83
    MIBK 323.23
    2-propoxyethanol 297.55
    tert-butanol 400.17
    MTBE 347.27
    2-butoxyethanol 205.19
    propionic acid 392.1
    o-xylene 93.98
    formic acid 149.71
    diethyl ether 335.38
    m-xylene 81.7
    p-xylene 117.76
    chlorobenzene 330.07
    dimethyl carbonate 195.33
    n-octane 2.16
    formamide 379.7
    cyclopentanone 1216.28
    2-pentanone 667.58
    anisole 236.92
    cyclopentyl methyl ether 375.08
    gamma-butyrolactone 1117.4
    1-methoxy-2-propanol 494.88
    pyridine 772.89
    3-pentanone 407.05
    furfural 736.67
    n-dodecane 2.96
    diethylene glycol 200.45
    diisopropyl ether 51.03
    tert-amyl alcohol 284.27
    acetylacetone 887.96
    n-hexadecane 3.49
    acetophenone 286.89
    methyl propionate 547.92
    isopentyl acetate 264.09
    trichloroethylene 1888.87
    n-nonanol 53.47
    cyclohexanol 317.0
    benzyl alcohol 236.6
    2-ethylhexanol 60.41
    isooctanol 55.65
    dipropyl ether 70.43
    1,2-dichlorobenzene 297.25
    ethyl lactate 147.45
    propylene carbonate 536.64
    n-methylformamide 530.96
    2-pentanol 144.46
    n-pentane 2.13
    1-propoxy-2-propanol 185.53
    1-methoxy-2-propyl acetate 314.14
    2-(2-methoxypropoxy) propanol 174.68
    mesitylene 46.26
    ε-caprolactone 845.78
    p-cymene 38.75
    epichlorohydrin 1505.09
    1,1,1-trichloroethane 797.14
    2-aminoethanol 146.33
    morpholine-4-carbaldehyde 677.38
    sulfolane 1060.87
    2,2,4-trimethylpentane 5.11
    2-methyltetrahydrofuran 765.93
    n-hexyl acetate 229.1
    isooctane 2.8
    2-(2-butoxyethoxy)ethanol 259.02
    sec-butyl acetate 269.6
    tert-butyl acetate 421.03
    decalin 11.03
    glycerin 120.12
    diglyme 649.5
    acrylic acid 253.09
    isopropyl myristate 72.0
    n-butyric acid 660.95
    acetyl acetate 478.28
    di(2-ethylhexyl) phthalate 84.12
    ethyl propionate 344.93
    nitromethane 1625.76
    1,2-diethoxyethane 299.59
    benzonitrile 276.57
    trioctyl phosphate 52.71
    1-bromopropane 435.81
    gamma-valerolactone 1476.31
    n-decanol 36.85
    triethyl phosphate 97.53
    4-methyl-2-pentanol 78.19
    propionitrile 405.93
    vinylene carbonate 447.76
    1,1,2-trichlorotrifluoroethane 700.34
    DMS 243.54
    cumene 49.24
    2-octanol 43.5
    2-hexanone 361.63
    octyl acetate 97.69
    limonene 57.52
    1,2-dimethoxyethane 848.1
    ethyl orthosilicate 90.47
    tributyl phosphate 75.38
    diacetone alcohol 398.29
    N,N-dimethylaniline 125.3
    acrylonitrile 479.12
    aniline 255.98
    1,3-propanediol 325.69
    bromobenzene 327.08
    dibromomethane 1043.58
    1,1,2,2-tetrachloroethane 1466.46
    2-methyl-cyclohexyl acetate 155.85
    tetrabutyl urea 103.35
    diisobutyl methanol 39.07
    2-phenylethanol 150.4
    styrene 118.8
    dioctyl adipate 135.96
    dimethyl sulfate 322.3
    ethyl butyrate 205.27
    methyl lactate 177.58
    butyl lactate 171.62
    diethyl carbonate 145.91
    propanediol butyl ether 158.03
    triethyl orthoformate 131.89
    p-tert-butyltoluene 33.81
    methyl 4-tert-butylbenzoate 201.57
    morpholine 1154.75
    tert-butylamine 135.12
    n-dodecanol 26.98
    dimethoxymethane 681.89
    ethylene carbonate 441.94
    cyrene 199.35
    2-ethoxyethyl acetate 362.18
    2-ethylhexyl acetate 184.8
    1,2,4-trichlorobenzene 339.86
    4-methylpyridine 633.7
    dibutyl ether 94.45
    2,6-dimethyl-4-heptanol 39.07
    DEF 589.65
    dimethyl isosorbide 324.38
    tetrachloroethylene 802.34
    eugenol 187.75
    triacetin 290.38
    span 80 147.27
    1,4-butanediol 123.84
    1,1-dichloroethane 1020.72
    2-methyl-1-pentanol 199.11
    methyl formate 390.86
    2-methyl-1-butanol 247.26
    n-decane 5.17
    butyronitrile 391.15
    3,7-dimethyl-1-octanol 60.55
    1-chlorooctane 43.3
    1-chlorotetradecane 15.08
    n-nonane 4.23
    undecane 3.74
    tert-butylcyclohexane 8.11
    cyclooctane 2.76
    cyclopentanol 340.1
    tetrahydropyran 905.86
    tert-amyl methyl ether 202.32
    2,5,8-trioxanonane 362.66
    1-hexene 36.35
    2-isopropoxyethanol 320.77
    2,2,2-trifluoroethanol 208.1
    methyl butyrate 529.84

    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