(3,3-Dimethoxy-2-methylprop-1-en-1-yl)benzene

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  • Identifiers

    CAS number
    870002-59-8

    Molecular formula
    C12H16O2

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

  • Odor profile

    Fragrance
    Green 81.62%
    Floral 73.67%
    Sweet 54.13%
    Spicy 51.96%
    Earthy 44.54%
    Herbal 43.72%
    Fresh 42.97%
    Fruity 41.56%
    Leafy 38.21%
    Hyacinth 37.33%

     

    Flavor
    Green 60.99%
    Fruity 54.52%
    Floral 51.98%
    Bitter 29.87%
    Herbal 28.13%
    Earthy 27.8%
    Rose 27.36%
    Tropical 25.48%
    Leaf 25.45%
    Spicy 22.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.96 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    245°C

    Flash point

    • 102.48 ˚C est.

  • Synonyms

    • 870002-59-8
    • (3,3-Dimethoxy-2-methylprop-1-en-1-yl)benzene
    • DTXSID30738364

  • Applications

    The chemical (3,3-Dimethoxy-2-methylprop-1-en-1-yl)benzene, CAS 870002-59-8, is an aromatic compound commonly encountered as an intermediate in fragrance chemistry. In perfumery, it may serve as a precursor to odorants or as a building block for tailoring aroma profiles. In cosmetics and personal care, it can be evaluated as a fragrance ingredient or aroma-chemical intermediate incorporated into formulations. In industrial manufacturing, it may function as a building block for specialty polymers and resin systems used in coatings and inks, and as a component in adhesive formulations. In household products, it may be used to impart fragrance or act as a solvent-like additive in formulations. Its actual use and limits are subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1606.9
    methanol 2060.47
    isopropanol 999.55
    water 5.36
    ethyl acetate 1894.76
    n-propanol 1164.19
    acetone 1444.08
    n-butanol 1318.19
    acetonitrile 1884.62
    DMF 1180.73
    toluene 976.02
    isobutanol 887.06
    1,4-dioxane 2445.97
    methyl acetate 1208.79
    THF 1999.21
    2-butanone 1062.67
    n-pentanol 890.32
    sec-butanol 911.31
    n-hexane 302.57
    ethylene glycol 288.17
    NMP 796.06
    cyclohexane 592.4
    DMSO 896.8
    n-butyl acetate 1070.64
    n-octanol 313.29
    chloroform 5170.42
    n-propyl acetate 912.74
    acetic acid 2107.52
    dichloromethane 5237.5
    cyclohexanone 1369.47
    propylene glycol 305.2
    isopropyl acetate 908.75
    DMAc 861.2
    2-ethoxyethanol 1291.88
    isopentanol 1103.28
    n-heptane 236.49
    ethyl formate 1094.12
    1,2-dichloroethane 2657.65
    n-hexanol 801.05
    2-methoxyethanol 1894.9
    isobutyl acetate 555.73
    tetrachloromethane 1009.24
    n-pentyl acetate 523.68
    transcutol 2421.73
    n-heptanol 369.26
    ethylbenzene 455.88
    MIBK 665.2
    2-propoxyethanol 1111.29
    tert-butanol 1295.43
    MTBE 1371.14
    2-butoxyethanol 658.52
    propionic acid 860.47
    o-xylene 475.66
    formic acid 717.65
    diethyl ether 2350.16
    m-xylene 535.2
    p-xylene 498.77
    chlorobenzene 1076.52
    dimethyl carbonate 492.89
    n-octane 75.53
    formamide 1001.75
    cyclopentanone 1172.85
    2-pentanone 1184.99
    anisole 884.06
    cyclopentyl methyl ether 1254.78
    gamma-butyrolactone 1356.56
    1-methoxy-2-propanol 1011.34
    pyridine 1684.6
    3-pentanone 901.84
    furfural 1327.32
    n-dodecane 42.49
    diethylene glycol 684.17
    diisopropyl ether 499.08
    tert-amyl alcohol 1017.64
    acetylacetone 1020.09
    n-hexadecane 48.39
    acetophenone 670.51
    methyl propionate 1019.8
    isopentyl acetate 827.95
    trichloroethylene 4699.3
    n-nonanol 280.1
    cyclohexanol 1066.32
    benzyl alcohol 657.83
    2-ethylhexanol 547.15
    isooctanol 308.88
    dipropyl ether 910.72
    1,2-dichlorobenzene 928.55
    ethyl lactate 333.4
    propylene carbonate 914.27
    n-methylformamide 913.67
    2-pentanol 853.64
    n-pentane 342.78
    1-propoxy-2-propanol 755.27
    1-methoxy-2-propyl acetate 703.54
    2-(2-methoxypropoxy) propanol 418.86
    mesitylene 334.43
    ε-caprolactone 1097.69
    p-cymene 287.34
    epichlorohydrin 2275.58
    1,1,1-trichloroethane 2522.64
    2-aminoethanol 600.45
    morpholine-4-carbaldehyde 1229.56
    sulfolane 1035.54
    2,2,4-trimethylpentane 136.85
    2-methyltetrahydrofuran 1632.72
    n-hexyl acetate 626.48
    isooctane 107.7
    2-(2-butoxyethoxy)ethanol 636.17
    sec-butyl acetate 609.29
    tert-butyl acetate 886.97
    decalin 177.22
    glycerin 412.91
    diglyme 1479.39
    acrylic acid 770.03
    isopropyl myristate 228.18
    n-butyric acid 1470.7
    acetyl acetate 1129.18
    di(2-ethylhexyl) phthalate 194.6
    ethyl propionate 791.35
    nitromethane 2304.15
    1,2-diethoxyethane 1212.72
    benzonitrile 784.29
    trioctyl phosphate 147.31
    1-bromopropane 1665.14
    gamma-valerolactone 1448.71
    n-decanol 195.56
    triethyl phosphate 310.13
    4-methyl-2-pentanol 438.11
    propionitrile 1165.22
    vinylene carbonate 980.56
    1,1,2-trichlorotrifluoroethane 1521.42
    DMS 476.17
    cumene 296.17
    2-octanol 230.06
    2-hexanone 712.9
    octyl acetate 285.53
    limonene 420.72
    1,2-dimethoxyethane 1891.16
    ethyl orthosilicate 356.11
    tributyl phosphate 199.83
    diacetone alcohol 740.95
    N,N-dimethylaniline 510.98
    acrylonitrile 1145.73
    aniline 935.18
    1,3-propanediol 1008.79
    bromobenzene 1231.9
    dibromomethane 3342.33
    1,1,2,2-tetrachloroethane 3226.08
    2-methyl-cyclohexyl acetate 485.32
    tetrabutyl urea 233.38
    diisobutyl methanol 304.95
    2-phenylethanol 560.25
    styrene 638.17
    dioctyl adipate 305.85
    dimethyl sulfate 499.73
    ethyl butyrate 826.11
    methyl lactate 329.58
    butyl lactate 296.57
    diethyl carbonate 578.06
    propanediol butyl ether 374.91
    triethyl orthoformate 549.07
    p-tert-butyltoluene 277.7
    methyl 4-tert-butylbenzoate 429.05
    morpholine 2298.92
    tert-butylamine 985.75
    n-dodecanol 146.16
    dimethoxymethane 1373.08
    ethylene carbonate 864.95
    cyrene 416.2
    2-ethoxyethyl acetate 681.88
    2-ethylhexyl acetate 670.1
    1,2,4-trichlorobenzene 994.11
    4-methylpyridine 1447.9
    dibutyl ether 557.29
    2,6-dimethyl-4-heptanol 304.95
    DEF 1241.85
    dimethyl isosorbide 696.57
    tetrachloroethylene 2532.9
    eugenol 401.21
    triacetin 498.34
    span 80 333.35
    1,4-butanediol 397.32
    1,1-dichloroethane 2482.9
    2-methyl-1-pentanol 794.66
    methyl formate 810.55
    2-methyl-1-butanol 1059.77
    n-decane 82.61
    butyronitrile 1458.27
    3,7-dimethyl-1-octanol 319.95
    1-chlorooctane 317.09
    1-chlorotetradecane 107.89
    n-nonane 86.05
    undecane 55.44
    tert-butylcyclohexane 155.21
    cyclooctane 200.54
    cyclopentanol 742.87
    tetrahydropyran 2229.07
    tert-amyl methyl ether 961.52
    2,5,8-trioxanonane 802.92
    1-hexene 682.08
    2-isopropoxyethanol 819.82
    2,2,2-trifluoroethanol 661.37
    methyl butyrate 1020.93

    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