2,5-Dimethoxy-1-methyl-3-propan-2-ylbenzene

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  • Identifiers

    CAS number
    78876-48-9

    Molecular formula
    C12H18O2

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

  • Odor profile

    Spicy 66.81%
    Woody 56.11%
    Phenolic 55.43%
    Herbal 48.67%
    Leathery 41.55%
    Earthy 40.89%
    Smoky 39.78%
    Medicinal 35.39%
    Camphoreous 33.53%
    Burnt 32.72%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point est.
    101.25 ˚C

  • Applications

    2,5-Dimethoxy-1-methyl-3-propan-2-ylbenzene (CAS 78876-48-9) is an electron-rich aromatic used primarily as a synthetic intermediate in medicinal, agrochemical, and materials chemistry, where the two methoxy groups direct electrophilic substitutions and enable transformations such as acylation, halogenation, cross-coupling, and C–H functionalization; it is also commonly O-demethylated to access dihydroxy derivatives that serve as precursors to antioxidants, metal-binding ligands, and polymer additives, or selectively oxidized to quinones for redox-active scaffolds; beyond synthesis, it serves as a model substrate to optimize catalysts and probe directing/steric effects of an isopropyl group on an anisole ring, and as a reference/internal standard during GC–MS/LC–MS method development for alkyl anisoles; in fragrance research, the alkyl–anisole motif can impart sweet, woody–herbal nuances and be leveraged as a building block for aroma chemicals, with practical deployment contingent on safety assessment and compliance with applicable regulations (e.g., IFRA, REACH).

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 951.26
    methanol 725.5
    isopropanol 912.13
    water 1.53
    ethyl acetate 1742.17
    n-propanol 1018.27
    acetone 2208.03
    n-butanol 941.92
    acetonitrile 1931.56
    DMF 2093.83
    toluene 975.87
    isobutanol 818.93
    1,4-dioxane 3271.14
    methyl acetate 1803.15
    THF 3372.35
    2-butanone 1634.58
    n-pentanol 655.37
    sec-butanol 888.03
    n-hexane 258.39
    ethylene glycol 299.52
    NMP 1410.45
    cyclohexane 630.27
    DMSO 1295.93
    n-butyl acetate 1168.86
    n-octanol 487.06
    chloroform 5752.67
    n-propyl acetate 999.95
    acetic acid 1140.8
    dichloromethane 5695.22
    cyclohexanone 2449.69
    propylene glycol 313.6
    isopropyl acetate 893.68
    DMAc 1137.99
    2-ethoxyethanol 978.62
    isopentanol 707.18
    n-heptane 236.75
    ethyl formate 1411.91
    1,2-dichloroethane 3477.83
    n-hexanol 863.43
    2-methoxyethanol 1410.09
    isobutyl acetate 633.12
    tetrachloromethane 1391.33
    n-pentyl acetate 719.3
    transcutol 962.47
    n-heptanol 439.24
    ethylbenzene 585.32
    MIBK 674.65
    2-propoxyethanol 1059.03
    tert-butanol 1116.82
    MTBE 1300.8
    2-butoxyethanol 596.47
    propionic acid 955.69
    o-xylene 637.79
    formic acid 242.84
    diethyl ether 1655.52
    m-xylene 702.19
    p-xylene 760.0
    chlorobenzene 1364.85
    dimethyl carbonate 687.56
    n-octane 135.2
    formamide 424.25
    cyclopentanone 2588.82
    2-pentanone 1289.36
    anisole 951.49
    cyclopentyl methyl ether 1591.36
    gamma-butyrolactone 3027.51
    1-methoxy-2-propanol 982.57
    pyridine 1961.51
    3-pentanone 1078.07
    furfural 1947.97
    n-dodecane 98.28
    diethylene glycol 719.78
    diisopropyl ether 476.08
    tert-amyl alcohol 901.03
    acetylacetone 1285.11
    n-hexadecane 114.39
    acetophenone 773.84
    methyl propionate 1331.23
    isopentyl acetate 894.46
    trichloroethylene 5402.8
    n-nonanol 399.43
    cyclohexanol 1206.07
    benzyl alcohol 682.26
    2-ethylhexanol 529.3
    isooctanol 347.83
    dipropyl ether 778.23
    1,2-dichlorobenzene 1203.25
    ethyl lactate 449.15
    propylene carbonate 1659.52
    n-methylformamide 1126.06
    2-pentanol 702.82
    n-pentane 264.16
    1-propoxy-2-propanol 681.85
    1-methoxy-2-propyl acetate 780.59
    2-(2-methoxypropoxy) propanol 374.33
    mesitylene 474.21
    ε-caprolactone 1841.63
    p-cymene 379.21
    epichlorohydrin 3313.67
    1,1,1-trichloroethane 3574.49
    2-aminoethanol 427.73
    morpholine-4-carbaldehyde 1670.35
    sulfolane 2253.83
    2,2,4-trimethylpentane 135.26
    2-methyltetrahydrofuran 2312.76
    n-hexyl acetate 981.63
    isooctane 107.04
    2-(2-butoxyethoxy)ethanol 542.21
    sec-butyl acetate 600.03
    tert-butyl acetate 823.28
    decalin 238.98
    glycerin 392.56
    diglyme 1172.58
    acrylic acid 811.14
    isopropyl myristate 358.3
    n-butyric acid 1237.24
    acetyl acetate 1045.24
    di(2-ethylhexyl) phthalate 275.63
    ethyl propionate 848.82
    nitromethane 2162.9
    1,2-diethoxyethane 783.14
    benzonitrile 1067.73
    trioctyl phosphate 251.58
    1-bromopropane 1846.96
    gamma-valerolactone 2629.81
    n-decanol 295.95
    triethyl phosphate 376.41
    4-methyl-2-pentanol 349.97
    propionitrile 1400.56
    vinylene carbonate 1571.82
    1,1,2-trichlorotrifluoroethane 1561.53
    DMS 702.99
    cumene 395.1
    2-octanol 389.57
    2-hexanone 890.28
    octyl acetate 478.58
    limonene 534.4
    1,2-dimethoxyethane 1847.71
    ethyl orthosilicate 346.51
    tributyl phosphate 273.78
    diacetone alcohol 708.61
    N,N-dimethylaniline 545.19
    acrylonitrile 1539.96
    aniline 865.23
    1,3-propanediol 716.26
    bromobenzene 1617.44
    dibromomethane 3692.47
    1,1,2,2-tetrachloroethane 4041.13
    2-methyl-cyclohexyl acetate 568.01
    tetrabutyl urea 335.2
    diisobutyl methanol 311.57
    2-phenylethanol 657.51
    styrene 726.82
    dioctyl adipate 451.44
    dimethyl sulfate 883.94
    ethyl butyrate 761.67
    methyl lactate 500.64
    butyl lactate 412.29
    diethyl carbonate 575.18
    propanediol butyl ether 457.53
    triethyl orthoformate 488.5
    p-tert-butyltoluene 380.46
    methyl 4-tert-butylbenzoate 583.16
    morpholine 2755.61
    tert-butylamine 742.89
    n-dodecanol 231.97
    dimethoxymethane 1647.44
    ethylene carbonate 1445.66
    cyrene 508.21
    2-ethoxyethyl acetate 770.14
    2-ethylhexyl acetate 735.9
    1,2,4-trichlorobenzene 1293.31
    4-methylpyridine 1730.75
    dibutyl ether 595.06
    2,6-dimethyl-4-heptanol 311.57
    DEF 1300.28
    dimethyl isosorbide 791.26
    tetrachloroethylene 2696.25
    eugenol 487.39
    triacetin 640.0
    span 80 391.42
    1,4-butanediol 362.77
    1,1-dichloroethane 3293.92
    2-methyl-1-pentanol 539.03
    methyl formate 1271.84
    2-methyl-1-butanol 729.98
    n-decane 162.87
    butyronitrile 1511.67
    3,7-dimethyl-1-octanol 373.79
    1-chlorooctane 519.18
    1-chlorotetradecane 198.89
    n-nonane 176.04
    undecane 123.42
    tert-butylcyclohexane 207.53
    cyclooctane 244.59
    cyclopentanol 1239.38
    tetrahydropyran 2745.23
    tert-amyl methyl ether 867.08
    2,5,8-trioxanonane 702.41
    1-hexene 591.32
    2-isopropoxyethanol 692.77
    2,2,2-trifluoroethanol 458.65
    methyl butyrate 1118.79

    Scent© AI

1 3

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

Botanical

Name CAS Botanical Proportion
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.01%
Petiveria alliaceae (Benin) Petiveria alliaceae L., fam. Phytolaccaceae 2.0%