Isoacoramone

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  • Identifiers

    CAS number
    3904-18-5

    Molecular formula
    C12H16O4

    SMILES
    CCC(=O)C1=CC(=C(C=C1OC)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 67.06%
    Fruity 64.42%
    Vanilla 57.41%
    Floral 55.05%
    Spicy 42.13%
    Powdery 39.18%
    Balsamic 38.0%
    Woody 36.78%
    Caramellic 35.28%
    Creamy 35.05%

     

    Flavor
    Bitter 36.67%
    Woody 27.83%
    Spice 25.82%
    Parsley 23.16%
    Fruity 21.92%
    Smoky 21.85%
    Eugenol 21.72%
    Ham 21.05%
    Caramel 20.72%
    Aniseed 20.46%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.1 (neutral)

    Molecular weight
    224.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    337°C

    Melting point expt.

    • 108.5 - 109.5 °C

    Flash point

    • 127.64 ˚C est.

  • Synonyms

    • Isoacoramone
    • RefChem:923616
    • 1-(2,4,5-trimethoxyphenyl)propan-1-one
    • 3904-18-5
    • 2,4,5-Trimethoxylproriophenone
    • 1-(2,4,5-trimethoxyphenyl)-1-propanone
    • 1-Propanone, 1-(2,4,5-trimethoxyphenyl)-
    • 2',4',5'-Trimethoxypropiophenone
    • 1-[(2,4,5-Trimethoxy)phenyl]-1-propanone
    • Asarone Impurity 1
    • 2,4,5-TRIMETHOXYLPROPRIOPHENONE
    • Maybridge1_006421
    • 8Y8GHA2Y2N
    • 2,4,5-trimethoxypropiophenone
    • SCHEMBL4764754
    • CHEMBL1164266
    • HMS559L19
    • DTXSID60351464
    • CHEBI:174154
    • AKOS003592628
    • Propiophenone, 2',4',5'-trimethoxy
    • CCG-248537
    • Propiophenone, 2',4',5'-trimethoxy-
    • N14131
    • A824383
    • Q18345102
    • 3904-18-5

  • Applications

    Isoacoramone (CAS 3904-18-5) may be used as an intermediate in organic synthesis and could serve as a solvent or processing aid in certain industrial manufacturing steps. It may be considered for cosmetic and personal care applications as a fragrance ingredient, and could function as a fragrance fixative or stabilizer in fragrance and perfumery systems. In coatings, inks, and polymer processing, it may be viewed as a precursor for plastics or as a processing additive. It may also be evaluated for adhesive formulations and cleaning products for household and industrial use, depending on formulation constraints and local regulations. The exact usage will depend on regulatory approvals and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 71.15
    methanol 95.94
    isopropanol 52.01
    water 0.78
    ethyl acetate 389.31
    n-propanol 59.1
    acetone 455.48
    n-butanol 53.72
    acetonitrile 416.4
    DMF 509.38
    toluene 146.09
    isobutanol 45.79
    1,4-dioxane 494.8
    methyl acetate 416.89
    THF 555.29
    2-butanone 271.82
    n-pentanol 46.16
    sec-butanol 49.46
    n-hexane 9.77
    ethylene glycol 63.87
    NMP 570.29
    cyclohexane 46.49
    DMSO 497.29
    n-butyl acetate 183.3
    n-octanol 35.77
    chloroform 1226.75
    n-propyl acetate 200.71
    acetic acid 371.2
    dichloromethane 1427.68
    cyclohexanone 478.41
    propylene glycol 33.67
    isopropyl acetate 174.09
    DMAc 442.83
    2-ethoxyethanol 163.5
    isopentanol 53.54
    n-heptane 10.23
    ethyl formate 304.73
    1,2-dichloroethane 853.7
    n-hexanol 57.67
    2-methoxyethanol 256.88
    isobutyl acetate 107.55
    tetrachloromethane 223.47
    n-pentyl acetate 105.15
    transcutol 204.17
    n-heptanol 37.03
    ethylbenzene 93.45
    MIBK 99.67
    2-propoxyethanol 149.79
    tert-butanol 100.82
    MTBE 115.44
    2-butoxyethanol 90.39
    propionic acid 184.45
    o-xylene 117.57
    formic acid 140.67
    diethyl ether 146.11
    m-xylene 95.63
    p-xylene 129.72
    chlorobenzene 332.71
    dimethyl carbonate 240.19
    n-octane 6.05
    formamide 293.0
    cyclopentanone 626.07
    2-pentanone 190.71
    anisole 197.0
    cyclopentyl methyl ether 213.14
    gamma-butyrolactone 919.42
    1-methoxy-2-propanol 131.49
    pyridine 507.14
    3-pentanone 201.26
    furfural 794.85
    n-dodecane 5.83
    diethylene glycol 164.51
    diisopropyl ether 43.8
    tert-amyl alcohol 78.18
    acetylacetone 365.0
    n-hexadecane 7.14
    acetophenone 223.43
    methyl propionate 302.97
    isopentyl acetate 149.34
    trichloroethylene 1619.69
    n-nonanol 34.05
    cyclohexanol 127.3
    benzyl alcohol 159.26
    2-ethylhexanol 54.02
    isooctanol 33.6
    dipropyl ether 71.98
    1,2-dichlorobenzene 344.69
    ethyl lactate 97.73
    propylene carbonate 476.31
    n-methylformamide 288.84
    2-pentanol 38.38
    n-pentane 7.91
    1-propoxy-2-propanol 92.23
    1-methoxy-2-propyl acetate 176.46
    2-(2-methoxypropoxy) propanol 90.29
    mesitylene 66.22
    ε-caprolactone 398.39
    p-cymene 58.02
    epichlorohydrin 824.62
    1,1,1-trichloroethane 785.2
    2-aminoethanol 60.81
    morpholine-4-carbaldehyde 503.68
    sulfolane 796.11
    2,2,4-trimethylpentane 9.36
    2-methyltetrahydrofuran 345.28
    n-hexyl acetate 122.02
    isooctane 5.68
    2-(2-butoxyethoxy)ethanol 97.65
    sec-butyl acetate 118.85
    tert-butyl acetate 167.87
    decalin 24.99
    glycerin 89.82
    diglyme 275.56
    acrylic acid 229.62
    isopropyl myristate 50.48
    n-butyric acid 211.29
    acetyl acetate 359.81
    di(2-ethylhexyl) phthalate 62.17
    ethyl propionate 191.1
    nitromethane 891.99
    1,2-diethoxyethane 114.84
    benzonitrile 260.05
    trioctyl phosphate 42.26
    1-bromopropane 233.66
    gamma-valerolactone 660.1
    n-decanol 26.58
    triethyl phosphate 108.63
    4-methyl-2-pentanol 27.76
    propionitrile 201.0
    vinylene carbonate 489.89
    1,1,2-trichlorotrifluoroethane 611.22
    DMS 199.49
    cumene 61.66
    2-octanol 27.33
    2-hexanone 133.66
    octyl acetate 65.06
    limonene 77.25
    1,2-dimethoxyethane 330.21
    ethyl orthosilicate 92.14
    tributyl phosphate 56.38
    diacetone alcohol 141.69
    N,N-dimethylaniline 128.1
    acrylonitrile 330.75
    aniline 192.66
    1,3-propanediol 99.23
    bromobenzene 369.54
    dibromomethane 760.23
    1,1,2,2-tetrachloroethane 1055.73
    2-methyl-cyclohexyl acetate 129.39
    tetrabutyl urea 73.08
    diisobutyl methanol 35.77
    2-phenylethanol 138.22
    styrene 127.99
    dioctyl adipate 90.58
    dimethyl sulfate 382.04
    ethyl butyrate 159.33
    methyl lactate 127.86
    butyl lactate 69.49
    diethyl carbonate 147.08
    propanediol butyl ether 56.76
    triethyl orthoformate 112.67
    p-tert-butyltoluene 53.62
    methyl 4-tert-butylbenzoate 145.14
    morpholine 399.95
    tert-butylamine 55.79
    n-dodecanol 21.93
    dimethoxymethane 322.25
    ethylene carbonate 388.88
    cyrene 164.09
    2-ethoxyethyl acetate 156.0
    2-ethylhexyl acetate 130.87
    1,2,4-trichlorobenzene 383.67
    4-methylpyridine 383.5
    dibutyl ether 55.31
    2,6-dimethyl-4-heptanol 35.77
    DEF 281.25
    dimethyl isosorbide 222.42
    tetrachloroethylene 784.59
    eugenol 129.78
    triacetin 152.36
    span 80 71.24
    1,4-butanediol 43.63
    1,1-dichloroethane 603.33
    2-methyl-1-pentanol 51.86
    methyl formate 395.02
    2-methyl-1-butanol 50.04
    n-decane 9.02
    butyronitrile 167.16
    3,7-dimethyl-1-octanol 39.1
    1-chlorooctane 43.56
    1-chlorotetradecane 19.98
    n-nonane 8.27
    undecane 7.1
    tert-butylcyclohexane 17.68
    cyclooctane 13.54
    cyclopentanol 144.82
    tetrahydropyran 305.49
    tert-amyl methyl ether 95.13
    2,5,8-trioxanonane 174.33
    1-hexene 35.7
    2-isopropoxyethanol 104.88
    2,2,2-trifluoroethanol 231.07
    methyl butyrate 248.92

    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