Benzene, 1-(2,2-dimethoxyethyl)-4-methyl-

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  • Identifiers

    CAS number
    42866-91-1

    Molecular formula
    C11H16O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 90.44%
    Floral 86.34%
    Rose 57.37%
    Earthy 56.25%
    Hyacinth 54.12%
    Leafy 50.89%
    Fresh 45.84%
    Cortex 35.14%
    Fruity 34.96%
    Muguet 34.85%

     

    Flavor
    Green 79.18%
    Floral 79.03%
    Bitter 60.32%
    Earthy 49.91%
    Fruity 45.92%
    Hyacinth 41.69%
    Rose 41.44%
    Sweet 33.8%
    Mushroom 32.51%
    Spicy 30.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.15 (neutral)

    Molecular weight
    180.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    234°C

    Flash point

    • 92.84 ˚C est.

  • Synonyms

    • 1-(2,2-Dimethoxyethyl)-4-methylbenzene
    • 42866-91-1
    • p-(2,2-Dimethoxyethyl)toluene
    • p-(2,2-Dimethyloxyethyl)toluene
    • EINECS 255-976-2
    • Benzene, 1-(2,2-dimethoxyethyl)-4-methyl-
    • G6LP5A7L7A
    • DTXSID7068425
    • 4-Methylphenylacetaldehyde dimethyl acetal
    • UNII-G6LP5A7L7A
    • SCHEMBL9484637
    • DTXCID0040177
    • BQTOTVBOOGPLPR-UHFFFAOYSA-N
    • para-cresyl acetaldehyde dimethyl acetal
    • NS00012139
    • 4-Methylphenylacetaldehyde dimethyl acetal, 95%
    • 255-976-2

  • Applications

    Chemical name: Benzene, 1-(2,2-dimethoxyethyl)-4-methyl-, CAS number: 42866-91-1; it is primarily considered an organic synthesis intermediate for a range of aromatic compounds and is commonly explored as a precursor to fragrance-related derivatives in perfumery; it can also serve as a building block in the production of plastics and polymers, or function as a solvent and reaction medium in various organic synthesis processes; additional applications include use in coatings and inks formulations, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 659.94
    methanol 490.37
    isopropanol 512.73
    water 1.65
    ethyl acetate 925.91
    n-propanol 559.83
    acetone 606.6
    n-butanol 514.22
    acetonitrile 818.62
    DMF 643.94
    toluene 376.81
    isobutanol 407.5
    1,4-dioxane 1571.03
    methyl acetate 786.73
    THF 892.56
    2-butanone 624.12
    n-pentanol 366.61
    sec-butanol 548.88
    n-hexane 98.98
    ethylene glycol 170.74
    NMP 398.62
    cyclohexane 180.6
    DMSO 851.44
    n-butyl acetate 439.38
    n-octanol 137.84
    chloroform 3363.87
    n-propyl acetate 423.83
    acetic acid 673.32
    dichloromethane 2897.4
    cyclohexanone 671.73
    propylene glycol 301.96
    isopropyl acetate 372.46
    DMAc 600.89
    2-ethoxyethanol 697.34
    isopentanol 393.67
    n-heptane 62.68
    ethyl formate 487.12
    1,2-dichloroethane 1599.98
    n-hexanol 379.66
    2-methoxyethanol 831.63
    isobutyl acetate 245.16
    tetrachloromethane 540.41
    n-pentyl acetate 201.06
    transcutol 1420.5
    n-heptanol 145.6
    ethylbenzene 220.38
    MIBK 247.45
    2-propoxyethanol 549.19
    tert-butanol 794.91
    MTBE 651.65
    2-butoxyethanol 269.65
    propionic acid 557.93
    o-xylene 251.19
    formic acid 211.02
    diethyl ether 815.58
    m-xylene 233.79
    p-xylene 268.84
    chlorobenzene 548.51
    dimethyl carbonate 211.14
    n-octane 25.47
    formamide 324.16
    cyclopentanone 620.36
    2-pentanone 431.31
    anisole 457.03
    cyclopentyl methyl ether 490.28
    gamma-butyrolactone 762.96
    1-methoxy-2-propanol 573.65
    pyridine 925.75
    3-pentanone 408.95
    furfural 882.05
    n-dodecane 18.12
    diethylene glycol 415.82
    diisopropyl ether 178.16
    tert-amyl alcohol 636.73
    acetylacetone 446.65
    n-hexadecane 20.72
    acetophenone 361.11
    methyl propionate 541.8
    isopentyl acetate 368.1
    trichloroethylene 2713.18
    n-nonanol 122.14
    cyclohexanol 489.18
    benzyl alcohol 358.91
    2-ethylhexanol 226.93
    isooctanol 120.84
    dipropyl ether 308.35
    1,2-dichlorobenzene 499.15
    ethyl lactate 204.22
    propylene carbonate 498.94
    n-methylformamide 376.19
    2-pentanol 363.51
    n-pentane 86.39
    1-propoxy-2-propanol 383.17
    1-methoxy-2-propyl acetate 389.68
    2-(2-methoxypropoxy) propanol 277.8
    mesitylene 149.69
    ε-caprolactone 620.17
    p-cymene 131.19
    epichlorohydrin 1280.16
    1,1,1-trichloroethane 1497.42
    2-aminoethanol 354.53
    morpholine-4-carbaldehyde 723.24
    sulfolane 732.41
    2,2,4-trimethylpentane 53.03
    2-methyltetrahydrofuran 819.39
    n-hexyl acetate 262.91
    isooctane 34.58
    2-(2-butoxyethoxy)ethanol 379.39
    sec-butyl acetate 275.76
    tert-butyl acetate 391.46
    decalin 79.78
    glycerin 334.9
    diglyme 747.05
    acrylic acid 456.0
    isopropyl myristate 115.83
    n-butyric acid 645.7
    acetyl acetate 467.62
    di(2-ethylhexyl) phthalate 112.97
    ethyl propionate 368.36
    nitromethane 993.23
    1,2-diethoxyethane 551.61
    benzonitrile 399.02
    trioctyl phosphate 79.41
    1-bromopropane 858.77
    gamma-valerolactone 827.66
    n-decanol 92.14
    triethyl phosphate 177.62
    4-methyl-2-pentanol 168.98
    propionitrile 612.08
    vinylene carbonate 529.97
    1,1,2-trichlorotrifluoroethane 953.4
    DMS 282.06
    cumene 148.11
    2-octanol 97.49
    2-hexanone 330.7
    octyl acetate 143.29
    limonene 191.22
    1,2-dimethoxyethane 905.52
    ethyl orthosilicate 175.36
    tributyl phosphate 110.92
    diacetone alcohol 378.6
    N,N-dimethylaniline 293.23
    acrylonitrile 652.72
    aniline 557.38
    1,3-propanediol 445.24
    bromobenzene 607.72
    dibromomethane 1911.42
    1,1,2,2-tetrachloroethane 2206.83
    2-methyl-cyclohexyl acetate 256.22
    tetrabutyl urea 128.2
    diisobutyl methanol 134.05
    2-phenylethanol 292.19
    styrene 293.14
    dioctyl adipate 175.23
    dimethyl sulfate 315.41
    ethyl butyrate 339.46
    methyl lactate 250.21
    butyl lactate 169.98
    diethyl carbonate 273.74
    propanediol butyl ether 238.37
    triethyl orthoformate 242.06
    p-tert-butyltoluene 127.19
    methyl 4-tert-butylbenzoate 256.82
    morpholine 1541.47
    tert-butylamine 550.2
    n-dodecanol 76.41
    dimethoxymethane 467.45
    ethylene carbonate 460.89
    cyrene 269.28
    2-ethoxyethyl acetate 329.08
    2-ethylhexyl acetate 293.2
    1,2,4-trichlorobenzene 594.99
    4-methylpyridine 773.23
    dibutyl ether 226.98
    2,6-dimethyl-4-heptanol 134.05
    DEF 531.52
    dimethyl isosorbide 425.54
    tetrachloroethylene 1360.05
    eugenol 255.3
    triacetin 305.61
    span 80 229.29
    1,4-butanediol 208.63
    1,1-dichloroethane 1599.98
    2-methyl-1-pentanol 307.15
    methyl formate 331.91
    2-methyl-1-butanol 401.19
    n-decane 30.94
    butyronitrile 562.07
    3,7-dimethyl-1-octanol 150.95
    1-chlorooctane 128.06
    1-chlorotetradecane 53.11
    n-nonane 31.79
    undecane 22.43
    tert-butylcyclohexane 71.75
    cyclooctane 58.55
    cyclopentanol 372.12
    tetrahydropyran 1137.0
    tert-amyl methyl ether 446.32
    2,5,8-trioxanonane 486.72
    1-hexene 303.58
    2-isopropoxyethanol 441.97
    2,2,2-trifluoroethanol 275.76
    methyl butyrate 477.2

    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