1,2,3-Trimethoxy-5-propylbenzene

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  • Identifiers

    CAS number
    41564-88-9

    Molecular formula
    C12H18O3

    SMILES
    CCCC1=CC(=C(C(=C1)OC)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 72.92%
    Phenolic 51.95%
    Woody 49.02%
    Smoky 42.8%
    Floral 33.28%
    Balsamic 32.41%
    Burnt 32.28%
    Leathery 31.72%
    Clove 31.66%
    Vanilla 28.94%

     

    Flavor
    Earthy 35.31%
    Spice 35.01%
    Musty 34.71%
    Phenolic 32.75%
    Smoky 25.52%
    Burnt 24.17%
    Eugenol 24.13%
    Earth 23.49%
    Parsley 23.38%
    Allspice 23.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.59 (neutral)

    Molecular weight
    210.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    285°C

    Flash point

    • 101.04 ˚C est.

  • Synonyms

    • 1,2,3-trimethoxy-5-propylbenzene
    • 41564-88-9
    • SCHEMBL892587
    • SCHEMBL900573
    • QSPL 154
    • SCHEMBL1706890
    • SCHEMBL2500546
    • AOVUTAOJQZOAGA-UHFFFAOYSA-N
    • 1,2,6-trimethoxy-4-propylbenzene
    • 5-Propyl-1,2,3-trimethoxy benzene
    • 1-(3,4,5-trimethoxy-phenyl)-propane
    • 41564-88-9

  • Applications

    1,2,3-Trimethoxy-5-propylbenzene is a specialty chemical commonly encountered as an odorant and synthetic building block in fragrance chemistry. In perfumery and cosmetics, it may act as an odorant or fragrance ingredient contributing woody-spicy notes associated with a propyl-substituted anisole core; in household products it can serve as a fragrance component to impart specific scents. It is also employed as an intermediate in industrial manufacturing for the synthesis of other aroma compounds and related specialty chemicals. Additionally, it may be evaluated for use in coatings and inks as a fragrance additive. Its use is formulation-dependent and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1033.28
    methanol 1062.73
    isopropanol 704.26
    water 2.06
    ethyl acetate 1616.23
    n-propanol 897.06
    acetone 2264.0
    n-butanol 733.96
    acetonitrile 1856.84
    DMF 2295.69
    toluene 456.11
    isobutanol 632.47
    1,4-dioxane 2559.92
    methyl acetate 1820.84
    THF 2252.17
    2-butanone 1250.23
    n-pentanol 477.69
    sec-butanol 647.44
    n-hexane 73.13
    ethylene glycol 652.01
    NMP 1522.48
    cyclohexane 368.32
    DMSO 1879.29
    n-butyl acetate 778.74
    n-octanol 255.54
    chloroform 5430.06
    n-propyl acetate 778.91
    acetic acid 2342.18
    dichloromethane 5708.09
    cyclohexanone 2204.11
    propylene glycol 528.48
    isopropyl acetate 698.67
    DMAc 1002.94
    2-ethoxyethanol 1037.52
    isopentanol 519.26
    n-heptane 83.27
    ethyl formate 1690.74
    1,2-dichloroethane 3923.34
    n-hexanol 517.02
    2-methoxyethanol 1932.32
    isobutyl acetate 399.8
    tetrachloromethane 1198.58
    n-pentyl acetate 486.15
    transcutol 1117.12
    n-heptanol 286.67
    ethylbenzene 242.22
    MIBK 446.99
    2-propoxyethanol 915.82
    tert-butanol 831.31
    MTBE 642.72
    2-butoxyethanol 517.15
    propionic acid 1367.65
    o-xylene 301.8
    formic acid 760.19
    diethyl ether 925.62
    m-xylene 287.32
    p-xylene 330.61
    chlorobenzene 1297.57
    dimethyl carbonate 785.0
    n-octane 47.97
    formamide 1293.75
    cyclopentanone 2350.93
    2-pentanone 960.68
    anisole 578.14
    cyclopentyl methyl ether 972.17
    gamma-butyrolactone 3244.89
    1-methoxy-2-propanol 1089.07
    pyridine 2029.21
    3-pentanone 792.66
    furfural 2567.67
    n-dodecane 37.9
    diethylene glycol 912.45
    diisopropyl ether 218.63
    tert-amyl alcohol 623.43
    acetylacetone 1277.19
    n-hexadecane 44.42
    acetophenone 575.8
    methyl propionate 1297.98
    isopentyl acetate 565.38
    trichloroethylene 6577.71
    n-nonanol 222.64
    cyclohexanol 985.16
    benzyl alcohol 619.63
    2-ethylhexanol 327.75
    isooctanol 224.98
    dipropyl ether 370.27
    1,2-dichlorobenzene 1244.01
    ethyl lactate 412.41
    propylene carbonate 1906.02
    n-methylformamide 1740.71
    2-pentanol 427.2
    n-pentane 90.29
    1-propoxy-2-propanol 562.76
    1-methoxy-2-propyl acetate 609.01
    2-(2-methoxypropoxy) propanol 291.9
    mesitylene 195.52
    ε-caprolactone 1686.82
    p-cymene 197.48
    epichlorohydrin 3381.92
    1,1,1-trichloroethane 3333.1
    2-aminoethanol 718.96
    morpholine-4-carbaldehyde 1622.77
    sulfolane 2675.36
    2,2,4-trimethylpentane 58.99
    2-methyltetrahydrofuran 1535.07
    n-hexyl acetate 594.52
    isooctane 41.74
    2-(2-butoxyethoxy)ethanol 458.1
    sec-butyl acetate 394.61
    tert-butyl acetate 591.07
    decalin 114.13
    glycerin 729.65
    diglyme 1135.72
    acrylic acid 1474.63
    isopropyl myristate 210.6
    n-butyric acid 1655.24
    acetyl acetate 1244.23
    di(2-ethylhexyl) phthalate 217.91
    ethyl propionate 668.11
    nitromethane 3804.65
    1,2-diethoxyethane 544.44
    benzonitrile 985.77
    trioctyl phosphate 189.46
    1-bromopropane 1262.36
    gamma-valerolactone 2502.1
    n-decanol 168.43
    triethyl phosphate 293.31
    4-methyl-2-pentanol 204.1
    propionitrile 1122.69
    vinylene carbonate 1953.41
    1,1,2-trichlorotrifluoroethane 2702.38
    DMS 618.18
    cumene 174.98
    2-octanol 202.54
    2-hexanone 572.2
    octyl acetate 294.77
    limonene 297.04
    1,2-dimethoxyethane 1580.18
    ethyl orthosilicate 268.0
    tributyl phosphate 222.99
    diacetone alcohol 617.26
    N,N-dimethylaniline 311.56
    acrylonitrile 1656.21
    aniline 765.84
    1,3-propanediol 1046.37
    bromobenzene 1342.7
    dibromomethane 3304.59
    1,1,2,2-tetrachloroethane 4733.64
    2-methyl-cyclohexyl acetate 389.13
    tetrabutyl urea 262.95
    diisobutyl methanol 181.63
    2-phenylethanol 529.7
    styrene 366.64
    dioctyl adipate 314.83
    dimethyl sulfate 1028.28
    ethyl butyrate 545.65
    methyl lactate 641.48
    butyl lactate 339.07
    diethyl carbonate 464.18
    propanediol butyl ether 414.97
    triethyl orthoformate 361.25
    p-tert-butyltoluene 182.27
    methyl 4-tert-butylbenzoate 423.16
    morpholine 2399.07
    tert-butylamine 436.94
    n-dodecanol 134.3
    dimethoxymethane 1456.99
    ethylene carbonate 1674.9
    cyrene 473.47
    2-ethoxyethyl acetate 595.79
    2-ethylhexyl acetate 455.37
    1,2,4-trichlorobenzene 1381.64
    4-methylpyridine 1302.05
    dibutyl ether 296.55
    2,6-dimethyl-4-heptanol 181.63
    DEF 1100.98
    dimethyl isosorbide 617.6
    tetrachloroethylene 3468.79
    eugenol 401.66
    triacetin 503.58
    span 80 330.17
    1,4-butanediol 484.09
    1,1-dichloroethane 2924.24
    2-methyl-1-pentanol 369.56
    methyl formate 1968.97
    2-methyl-1-butanol 537.07
    n-decane 59.78
    butyronitrile 1098.79
    3,7-dimethyl-1-octanol 218.71
    1-chlorooctane 246.46
    1-chlorotetradecane 103.6
    n-nonane 61.4
    undecane 46.1
    tert-butylcyclohexane 84.11
    cyclooctane 105.57
    cyclopentanol 1106.05
    tetrahydropyran 1960.03
    tert-amyl methyl ether 428.79
    2,5,8-trioxanonane 596.04
    1-hexene 228.04
    2-isopropoxyethanol 576.16
    2,2,2-trifluoroethanol 951.66
    methyl butyrate 946.63

    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