(3,3-Dimethoxy-2-methylpropyl)benzene

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  • Identifiers

    CAS number
    100520-29-4

    Molecular formula
    C12H18O2

    SMILES
    CC(CC1=CC=CC=C1)C(OC)OC

  • Odor profile

    Fragrance
    Green 90.69%
    Floral 85.31%
    Fruity 57.81%
    Hyacinth 51.57%
    Earthy 50.82%
    Rose 49.17%
    Leafy 45.45%
    Fresh 41.42%
    Sweet 40.46%
    Mushroom 32.73%

     

    Flavor
    Green 76.86%
    Floral 63.45%
    Fruity 52.72%
    Earthy 37.74%
    Bitter 36.21%
    Tropical 34.99%
    Rose 34.23%
    Mushroom 29.85%
    Sweet 27.17%
    Oily 26.69%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.66 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    240°C

    Flash point

    • 95.43 ˚C est.

  • Synonyms

    • (3,3-Dimethoxy-2-methylpropyl)benzene
    • 100520-29-4
    • SCHEMBL15073423
    • DTXSID501285741

  • Applications

    (3,3-Dimethoxy-2-methylpropyl)benzene, CAS 100520-29-4, is primarily used as an organic chemical intermediate in the fragrance and specialty chemical sectors. It is commonly evaluated as a precursor for fragrance ingredients and related esters or acetals, and may act as a building block in polymer and coatings formulations. In cosmetics and personal care, it can appear as a fragrance constituent or as part of fragrance-related synthesis. In household products and cleaners, it may be employed as a solvent or carrier for fragrances during formulation. Its use in broader industrial manufacturing as a reactive intermediate is typically controlled by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2552.63
    methanol 3491.21
    isopropanol 1335.1
    water 4.91
    ethyl acetate 2697.82
    n-propanol 1753.79
    acetone 1608.25
    n-butanol 1880.49
    acetonitrile 2261.07
    DMF 1071.25
    toluene 952.55
    isobutanol 1245.52
    1,4-dioxane 3349.28
    methyl acetate 1550.22
    THF 2420.15
    2-butanone 1240.04
    n-pentanol 1327.23
    sec-butanol 1174.86
    n-hexane 375.58
    ethylene glycol 340.82
    NMP 729.51
    cyclohexane 707.13
    DMSO 1049.23
    n-butyl acetate 1786.44
    n-octanol 333.25
    chloroform 6172.97
    n-propyl acetate 1351.97
    acetic acid 2650.92
    dichloromethane 6353.24
    cyclohexanone 1716.12
    propylene glycol 328.57
    isopropyl acetate 1349.05
    DMAc 865.61
    2-ethoxyethanol 1894.88
    isopentanol 1547.31
    n-heptane 269.46
    ethyl formate 1623.31
    1,2-dichloroethane 3275.44
    n-hexanol 1201.56
    2-methoxyethanol 2414.16
    isobutyl acetate 825.6
    tetrachloromethane 1235.79
    n-pentyl acetate 672.25
    transcutol 3265.84
    n-heptanol 426.57
    ethylbenzene 434.97
    MIBK 789.65
    2-propoxyethanol 1702.11
    tert-butanol 1743.35
    MTBE 1925.49
    2-butoxyethanol 782.42
    propionic acid 1110.45
    o-xylene 471.05
    formic acid 967.27
    diethyl ether 3310.44
    m-xylene 521.92
    p-xylene 522.3
    chlorobenzene 1190.41
    dimethyl carbonate 484.03
    n-octane 79.68
    formamide 1089.57
    cyclopentanone 1248.74
    2-pentanone 1307.21
    anisole 854.22
    cyclopentyl methyl ether 1467.47
    gamma-butyrolactone 1553.47
    1-methoxy-2-propanol 1202.43
    pyridine 1841.71
    3-pentanone 967.47
    furfural 1502.5
    n-dodecane 43.78
    diethylene glycol 1009.3
    diisopropyl ether 678.88
    tert-amyl alcohol 1304.66
    acetylacetone 1117.02
    n-hexadecane 50.07
    acetophenone 674.82
    methyl propionate 1199.51
    isopentyl acetate 1310.58
    trichloroethylene 5324.77
    n-nonanol 302.81
    cyclohexanol 1365.72
    benzyl alcohol 696.73
    2-ethylhexanol 753.91
    isooctanol 357.0
    dipropyl ether 1270.32
    1,2-dichlorobenzene 1035.14
    ethyl lactate 394.36
    propylene carbonate 1135.38
    n-methylformamide 990.51
    2-pentanol 1110.45
    n-pentane 417.8
    1-propoxy-2-propanol 1116.54
    1-methoxy-2-propyl acetate 1117.43
    2-(2-methoxypropoxy) propanol 486.25
    mesitylene 334.74
    ε-caprolactone 1469.81
    p-cymene 327.16
    epichlorohydrin 2741.42
    1,1,1-trichloroethane 2769.96
    2-aminoethanol 760.31
    morpholine-4-carbaldehyde 1418.48
    sulfolane 1133.33
    2,2,4-trimethylpentane 165.96
    2-methyltetrahydrofuran 2072.14
    n-hexyl acetate 736.71
    isooctane 126.2
    2-(2-butoxyethoxy)ethanol 754.31
    sec-butyl acetate 887.96
    tert-butyl acetate 1237.76
    decalin 208.54
    glycerin 437.4
    diglyme 1784.27
    acrylic acid 847.19
    isopropyl myristate 252.96
    n-butyric acid 2137.44
    acetyl acetate 1470.96
    di(2-ethylhexyl) phthalate 215.45
    ethyl propionate 1029.49
    nitromethane 2774.83
    1,2-diethoxyethane 1773.84
    benzonitrile 870.71
    trioctyl phosphate 165.24
    1-bromopropane 2134.07
    gamma-valerolactone 1777.51
    n-decanol 207.26
    triethyl phosphate 390.24
    4-methyl-2-pentanol 581.27
    propionitrile 1461.44
    vinylene carbonate 1167.47
    1,1,2-trichlorotrifluoroethane 1671.78
    DMS 528.29
    cumene 301.92
    2-octanol 251.61
    2-hexanone 969.32
    octyl acetate 309.97
    limonene 505.55
    1,2-dimethoxyethane 2736.14
    ethyl orthosilicate 459.94
    tributyl phosphate 237.17
    diacetone alcohol 909.89
    N,N-dimethylaniline 493.69
    acrylonitrile 1281.08
    aniline 938.22
    1,3-propanediol 1312.3
    bromobenzene 1302.22
    dibromomethane 4057.93
    1,1,2,2-tetrachloroethane 3770.49
    2-methyl-cyclohexyl acetate 652.33
    tetrabutyl urea 256.01
    diisobutyl methanol 419.46
    2-phenylethanol 677.0
    styrene 597.55
    dioctyl adipate 342.82
    dimethyl sulfate 456.95
    ethyl butyrate 1200.38
    methyl lactate 344.12
    butyl lactate 385.94
    diethyl carbonate 765.71
    propanediol butyl ether 423.81
    triethyl orthoformate 789.41
    p-tert-butyltoluene 312.61
    methyl 4-tert-butylbenzoate 439.59
    morpholine 3033.0
    tert-butylamine 1254.57
    n-dodecanol 153.47
    dimethoxymethane 1499.34
    ethylene carbonate 1089.08
    cyrene 437.74
    2-ethoxyethyl acetate 890.4
    2-ethylhexyl acetate 1015.6
    1,2,4-trichlorobenzene 1067.29
    4-methylpyridine 1622.39
    dibutyl ether 692.48
    2,6-dimethyl-4-heptanol 419.46
    DEF 1491.48
    dimethyl isosorbide 815.31
    tetrachloroethylene 3002.45
    eugenol 437.78
    triacetin 568.98
    span 80 408.58
    1,4-butanediol 545.67
    1,1-dichloroethane 2975.41
    2-methyl-1-pentanol 1105.83
    methyl formate 888.18
    2-methyl-1-butanol 1425.25
    n-decane 85.17
    butyronitrile 1891.05
    3,7-dimethyl-1-octanol 385.42
    1-chlorooctane 326.31
    1-chlorotetradecane 111.98
    n-nonane 89.16
    undecane 56.92
    tert-butylcyclohexane 186.36
    cyclooctane 222.29
    cyclopentanol 879.9
    tetrahydropyran 2949.72
    tert-amyl methyl ether 1229.8
    2,5,8-trioxanonane 931.69
    1-hexene 959.67
    2-isopropoxyethanol 1159.91
    2,2,2-trifluoroethanol 784.95
    methyl butyrate 1443.44

    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