Benzene, (3,3-dimethoxy-1-propenyl)-, monohexyl deriv.

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  • Identifiers

    CAS number
    29896-45-5

    Molecular formula
    C17H26O2

    SMILES
    CCCCCCC1=CC=C(C=C1)C=CC(OC)OC

  • Odor profile

    Fragrance
    Green 85.86%
    Fatty 58.12%
    Fresh 54.63%
    Floral 43.53%
    Herbal 42.2%
    Citrus 39.56%
    Leafy 38.04%
    Melon 36.4%
    Waxy 36.13%
    Woody 34.68%

     

    Flavor
    Green 67.96%
    Floral 58.23%
    Waxy 45.36%
    Fruity 39.36%
    Rose 38.12%
    Fresh 36.89%
    Herbal 32.08%
    Oily 31.91%
    Leaf 28.15%
    Tropical 28.05%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    7.26 (neutral)

    Molecular weight
    262.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    324°C

    Flash point

    • 148.57 ˚C est.

  • Synonyms

    • DTXSID8067527
    • Benzene, (3,3-dimethoxy-1-propenyl)-, monohexyl deriv.
    • 29896-45-5
    • DTXCID0038095
    • NS00022010

  • Applications

    Benzene, (3,3-dimethoxy-1-propenyl)-, monohexyl deriv. CAS number: 29896-45-5 is commonly used as an intermediate in the synthesis of specialty chemicals, and may also function as a solvent or processing aid in industrial manufacturing; in polymers/plastics and coatings/inks it can serve as a plasticizer or processing modifier; it is evaluated as a fragrance-related precursor or fixative in perfumery; additional roles may include use in adhesives and surface-treatment formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1652.86
    methanol 1235.7
    isopropanol 975.88
    water 0.08
    ethyl acetate 4177.71
    n-propanol 1276.85
    acetone 1538.16
    n-butanol 1316.55
    acetonitrile 1050.51
    DMF 570.19
    toluene 1104.75
    isobutanol 799.46
    1,4-dioxane 3188.58
    methyl acetate 1629.57
    THF 2048.42
    2-butanone 1496.54
    n-pentanol 800.99
    sec-butanol 987.09
    n-hexane 212.84
    ethylene glycol 77.01
    NMP 343.15
    cyclohexane 627.86
    DMSO 1022.17
    n-butyl acetate 1385.78
    n-octanol 135.99
    chloroform 4401.46
    n-propyl acetate 1369.77
    acetic acid 695.33
    dichloromethane 5310.21
    cyclohexanone 1681.35
    propylene glycol 172.53
    isopropyl acetate 1950.01
    DMAc 783.85
    2-ethoxyethanol 1414.79
    isopentanol 1076.77
    n-heptane 108.39
    ethyl formate 747.15
    1,2-dichloroethane 4134.71
    n-hexanol 700.31
    2-methoxyethanol 1677.03
    isobutyl acetate 748.36
    tetrachloromethane 663.21
    n-pentyl acetate 575.77
    transcutol 3283.82
    n-heptanol 203.52
    ethylbenzene 405.71
    MIBK 872.42
    2-propoxyethanol 1110.33
    tert-butanol 1271.65
    MTBE 2517.44
    2-butoxyethanol 475.86
    propionic acid 561.62
    o-xylene 481.97
    formic acid 125.36
    diethyl ether 5650.99
    m-xylene 541.99
    p-xylene 411.12
    chlorobenzene 911.66
    dimethyl carbonate 398.2
    n-octane 36.18
    formamide 252.82
    cyclopentanone 965.83
    2-pentanone 1789.95
    anisole 775.56
    cyclopentyl methyl ether 1537.49
    gamma-butyrolactone 929.87
    1-methoxy-2-propanol 1141.6
    pyridine 1695.68
    3-pentanone 1296.14
    furfural 838.38
    n-dodecane 19.93
    diethylene glycol 485.36
    diisopropyl ether 872.41
    tert-amyl alcohol 1069.59
    acetylacetone 1465.17
    n-hexadecane 23.8
    acetophenone 614.97
    methyl propionate 1638.69
    isopentyl acetate 1129.73
    trichloroethylene 4780.32
    n-nonanol 139.62
    cyclohexanol 955.03
    benzyl alcohol 482.57
    2-ethylhexanol 419.34
    isooctanol 191.35
    dipropyl ether 1074.87
    1,2-dichlorobenzene 780.82
    ethyl lactate 282.6
    propylene carbonate 646.65
    n-methylformamide 358.77
    2-pentanol 972.5
    n-pentane 251.52
    1-propoxy-2-propanol 787.05
    1-methoxy-2-propyl acetate 1211.36
    2-(2-methoxypropoxy) propanol 377.2
    mesitylene 314.78
    ε-caprolactone 1365.45
    p-cymene 205.57
    epichlorohydrin 2489.71
    1,1,1-trichloroethane 2656.14
    2-aminoethanol 272.01
    morpholine-4-carbaldehyde 909.71
    sulfolane 822.48
    2,2,4-trimethylpentane 99.7
    2-methyltetrahydrofuran 2008.87
    n-hexyl acetate 532.74
    isooctane 77.82
    2-(2-butoxyethoxy)ethanol 581.58
    sec-butyl acetate 1033.18
    tert-butyl acetate 1594.58
    decalin 147.35
    glycerin 191.87
    diglyme 1461.09
    acrylic acid 316.69
    isopropyl myristate 199.04
    n-butyric acid 1365.86
    acetyl acetate 1435.06
    di(2-ethylhexyl) phthalate 147.75
    ethyl propionate 1258.78
    nitromethane 1262.91
    1,2-diethoxyethane 2038.89
    benzonitrile 517.62
    trioctyl phosphate 103.32
    1-bromopropane 2730.36
    gamma-valerolactone 1469.96
    n-decanol 98.29
    triethyl phosphate 318.58
    4-methyl-2-pentanol 431.24
    propionitrile 925.48
    vinylene carbonate 579.3
    1,1,2-trichlorotrifluoroethane 1035.98
    DMS 494.79
    cumene 227.27
    2-octanol 124.81
    2-hexanone 899.57
    octyl acetate 220.32
    limonene 350.21
    1,2-dimethoxyethane 2227.05
    ethyl orthosilicate 378.4
    tributyl phosphate 166.25
    diacetone alcohol 898.85
    N,N-dimethylaniline 389.32
    acrylonitrile 691.25
    aniline 780.86
    1,3-propanediol 618.66
    bromobenzene 1192.66
    dibromomethane 3593.72
    1,1,2,2-tetrachloroethane 3784.97
    2-methyl-cyclohexyl acetate 500.5
    tetrabutyl urea 187.68
    diisobutyl methanol 239.34
    2-phenylethanol 461.3
    styrene 572.96
    dioctyl adipate 280.95
    dimethyl sulfate 376.06
    ethyl butyrate 1076.2
    methyl lactate 277.61
    butyl lactate 284.22
    diethyl carbonate 612.63
    propanediol butyl ether 236.28
    triethyl orthoformate 663.85
    p-tert-butyltoluene 193.8
    methyl 4-tert-butylbenzoate 337.19
    morpholine 3631.21
    tert-butylamine 931.89
    n-dodecanol 77.56
    dimethoxymethane 1677.37
    ethylene carbonate 613.06
    cyrene 298.14
    2-ethoxyethyl acetate 933.19
    2-ethylhexyl acetate 853.41
    1,2,4-trichlorobenzene 860.6
    4-methylpyridine 1502.02
    dibutyl ether 548.99
    2,6-dimethyl-4-heptanol 239.34
    DEF 1611.49
    dimethyl isosorbide 677.22
    tetrachloroethylene 2464.53
    eugenol 302.06
    triacetin 514.15
    span 80 297.23
    1,4-butanediol 210.42
    1,1-dichloroethane 3200.05
    2-methyl-1-pentanol 749.47
    methyl formate 277.11
    2-methyl-1-butanol 977.87
    n-decane 39.92
    butyronitrile 1210.87
    3,7-dimethyl-1-octanol 206.87
    1-chlorooctane 193.89
    1-chlorotetradecane 62.06
    n-nonane 41.03
    undecane 26.17
    tert-butylcyclohexane 117.46
    cyclooctane 146.81
    cyclopentanol 462.92
    tetrahydropyran 3834.2
    tert-amyl methyl ether 1386.51
    2,5,8-trioxanonane 779.05
    1-hexene 761.47
    2-isopropoxyethanol 928.49
    2,2,2-trifluoroethanol 178.61
    methyl butyrate 1464.3

    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