2,4,6-Trimethoxyl-3-methylacetophenone

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  • Identifiers

    CAS number
    39701-13-8

    Molecular formula
    C12H16O4

    SMILES
    CC1=C(C(=C(C=C1OC)OC)C(=O)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 62.42%
    Spicy 50.69%
    Floral 44.49%
    Fruity 43.94%
    Woody 43.52%
    Phenolic 39.87%
    Herbal 39.55%
    Vanilla 35.61%
    Earthy 34.44%
    Powdery 33.24%

     

    Flavor
    Woody 33.47%
    Spice 28.03%
    Bitter 25.93%
    Earthy 24.12%
    Musty 23.66%
    Camphor 23.54%
    Smoky 23.44%
    Phenolic 23.16%
    Parsley 23.08%
    Eugenol 22.23%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.96 (neutral)

    Molecular weight
    224.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    333°C

    Flash point

    • 129.71 ˚C est.

  • Synonyms

    • 39701-13-8
    • 2 inverted exclamation marka,4 inverted exclamation marka,6 inverted exclamation marka-Trimethoxy-3 inverted exclamation marka-methylacetophenone
    • 2,4,6-TRIMETHOXYL-3-METHYLACETOPHENONE
    • 1-(2,4,6-trimethoxy-3-methylphenyl)ethan-1-one
    • orb2564231
    • HY-N12738
    • CS-1048352
    • G89190
    • 39701-13-8

  • Applications

    Chemical: 2,4,6-Trimethoxyl-3-methylacetophenone, CAS 39701-13-8, is primarily used as an intermediate in fragrance chemistry, serving in the synthesis of aroma compounds for perfumery. It also functions as a building block for cosmetic and personal-care fragrance formulations and may be used in the industrial manufacture of specialty chemicals. In coatings and inks it can act as a precursor for aroma-containing additives, and in polymers/plastics chemistry it provides a functional aryl ketone building block. Additionally, it may appear as an intermediate in pharmaceutical or agrochemical synthetic routes, depending on specific formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 133.87
    methanol 172.79
    isopropanol 90.59
    water 0.54
    ethyl acetate 248.86
    n-propanol 106.95
    acetone 321.39
    n-butanol 99.23
    acetonitrile 220.33
    DMF 518.46
    toluene 138.33
    isobutanol 77.46
    1,4-dioxane 517.81
    methyl acetate 299.42
    THF 627.36
    2-butanone 220.99
    n-pentanol 77.1
    sec-butanol 80.81
    n-hexane 13.39
    ethylene glycol 103.35
    NMP 440.06
    cyclohexane 45.99
    DMSO 412.08
    n-butyl acetate 112.52
    n-octanol 52.79
    chloroform 728.42
    n-propyl acetate 132.19
    acetic acid 172.57
    dichloromethane 732.91
    cyclohexanone 371.91
    propylene glycol 69.1
    isopropyl acetate 120.82
    DMAc 395.08
    2-ethoxyethanol 189.59
    isopentanol 74.07
    n-heptane 14.22
    ethyl formate 254.1
    1,2-dichloroethane 476.93
    n-hexanol 91.1
    2-methoxyethanol 358.87
    isobutyl acetate 85.33
    tetrachloromethane 148.25
    n-pentyl acetate 84.69
    transcutol 128.61
    n-heptanol 51.03
    ethylbenzene 89.04
    MIBK 98.68
    2-propoxyethanol 196.1
    tert-butanol 111.27
    MTBE 103.77
    2-butoxyethanol 96.52
    propionic acid 144.23
    o-xylene 101.25
    formic acid 88.66
    diethyl ether 145.53
    m-xylene 96.57
    p-xylene 119.73
    chlorobenzene 236.08
    dimethyl carbonate 182.69
    n-octane 8.91
    formamide 151.26
    cyclopentanone 469.28
    2-pentanone 171.48
    anisole 173.05
    cyclopentyl methyl ether 236.06
    gamma-butyrolactone 556.48
    1-methoxy-2-propanol 191.12
    pyridine 362.89
    3-pentanone 163.04
    furfural 525.55
    n-dodecane 9.02
    diethylene glycol 243.62
    diisopropyl ether 42.39
    tert-amyl alcohol 90.06
    acetylacetone 265.06
    n-hexadecane 10.9
    acetophenone 169.0
    methyl propionate 249.16
    isopentyl acetate 96.52
    trichloroethylene 801.55
    n-nonanol 50.13
    cyclohexanol 152.02
    benzyl alcohol 156.59
    2-ethylhexanol 67.81
    isooctanol 43.13
    dipropyl ether 70.0
    1,2-dichlorobenzene 221.53
    ethyl lactate 95.84
    propylene carbonate 310.44
    n-methylformamide 290.22
    2-pentanol 58.43
    n-pentane 12.41
    1-propoxy-2-propanol 104.97
    1-methoxy-2-propyl acetate 140.83
    2-(2-methoxypropoxy) propanol 86.17
    mesitylene 63.0
    ε-caprolactone 308.21
    p-cymene 53.62
    epichlorohydrin 637.31
    1,1,1-trichloroethane 416.64
    2-aminoethanol 98.6
    morpholine-4-carbaldehyde 431.82
    sulfolane 521.05
    2,2,4-trimethylpentane 9.75
    2-methyltetrahydrofuran 344.1
    n-hexyl acetate 111.04
    isooctane 7.26
    2-(2-butoxyethoxy)ethanol 99.25
    sec-butyl acetate 83.3
    tert-butyl acetate 114.37
    decalin 29.13
    glycerin 131.13
    diglyme 211.97
    acrylic acid 161.75
    isopropyl myristate 50.23
    n-butyric acid 167.72
    acetyl acetate 202.08
    di(2-ethylhexyl) phthalate 61.45
    ethyl propionate 142.51
    nitromethane 421.74
    1,2-diethoxyethane 85.18
    benzonitrile 193.42
    trioctyl phosphate 46.21
    1-bromopropane 191.41
    gamma-valerolactone 529.25
    n-decanol 39.99
    triethyl phosphate 82.77
    4-methyl-2-pentanol 38.22
    propionitrile 158.53
    vinylene carbonate 321.2
    1,1,2-trichlorotrifluoroethane 433.77
    DMS 156.47
    cumene 60.84
    2-octanol 38.41
    2-hexanone 117.07
    octyl acetate 68.12
    limonene 72.3
    1,2-dimethoxyethane 337.2
    ethyl orthosilicate 71.73
    tributyl phosphate 52.35
    diacetone alcohol 140.55
    N,N-dimethylaniline 113.27
    acrylonitrile 227.2
    aniline 158.32
    1,3-propanediol 157.75
    bromobenzene 262.58
    dibromomethane 434.07
    1,1,2,2-tetrachloroethane 621.4
    2-methyl-cyclohexyl acetate 102.58
    tetrabutyl urea 70.19
    diisobutyl methanol 41.24
    2-phenylethanol 138.72
    styrene 109.77
    dioctyl adipate 78.58
    dimethyl sulfate 282.38
    ethyl butyrate 108.41
    methyl lactate 139.48
    butyl lactate 66.54
    diethyl carbonate 98.06
    propanediol butyl ether 73.49
    triethyl orthoformate 79.31
    p-tert-butyltoluene 52.85
    methyl 4-tert-butylbenzoate 118.68
    morpholine 440.04
    tert-butylamine 62.53
    n-dodecanol 32.45
    dimethoxymethane 362.32
    ethylene carbonate 283.77
    cyrene 151.32
    2-ethoxyethyl acetate 121.22
    2-ethylhexyl acetate 85.74
    1,2,4-trichlorobenzene 249.41
    4-methylpyridine 302.22
    dibutyl ether 56.02
    2,6-dimethyl-4-heptanol 41.24
    DEF 236.48
    dimethyl isosorbide 174.93
    tetrachloroethylene 442.62
    eugenol 110.7
    triacetin 118.39
    span 80 74.06
    1,4-butanediol 78.03
    1,1-dichloroethane 342.06
    2-methyl-1-pentanol 65.49
    methyl formate 337.18
    2-methyl-1-butanol 76.42
    n-decane 13.62
    butyronitrile 152.59
    3,7-dimethyl-1-octanol 50.29
    1-chlorooctane 53.94
    1-chlorotetradecane 26.48
    n-nonane 12.63
    undecane 10.76
    tert-butylcyclohexane 21.58
    cyclooctane 16.91
    cyclopentanol 182.53
    tetrahydropyran 333.11
    tert-amyl methyl ether 90.63
    2,5,8-trioxanonane 151.51
    1-hexene 44.14
    2-isopropoxyethanol 115.36
    2,2,2-trifluoroethanol 123.6
    methyl butyrate 184.2

    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