1,3-Benzodioxole, 2-hexyl-2-methyl-

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  • Identifiers

    CAS number
    68298-48-6

    Molecular formula
    C14H20O2

    SMILES
    CCCCCCC1(OC2=CC=CC=C2O1)C

  • Odor profile

    Fragrance
    Floral 52.12%
    Spicy 50.54%
    Sweet 40.21%
    Fruity 37.51%
    Herbal 36.22%
    Balsamic 29.35%
    Fatty 29.31%
    Creamy 27.46%
    Jasmin 26.43%
    Woody 25.14%

     

    Flavor
    Earthy 44.54%
    Sweet 43.7%
    Green 42.66%
    Musty 35.77%
    Creamy 30.31%
    Coconut 29.85%
    Herbal 29.58%
    Fruity 28.97%
    Nutty 28.48%
    Spicy 27.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    9.02 (weak base)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    299°C

    Flash point

    • 122.38 ˚C est.

  • Synonyms

    • 2-Hexyl-2-methyl-1,3-benzodioxole
    • 68298-48-6
    • 1,3-Benzodioxole, 2-hexyl-2-methyl-
    • Catechol, methyl hexyl ketal
    • C375NB9ZMJ
    • EINECS 269-572-9
    • NSC-71500
    • AI3-14236
    • DTXSID9071391
    • NSC 71500
    • NSC71500
    • UNII-C375NB9ZMJ
    • NCIOpen2_003392
    • DTXCID9045843
    • QFMCXXKXMZKMLW-UHFFFAOYSA-N
    • NS00036524
    • 269-572-9

  • Applications

    1,3-Benzodioxole, 2-hexyl-2-methyl-, CAS 68298-48-6 is commonly used as an organic synthesis intermediate across several industries, notably as a building block in fragrance and flavor chemistry and as a precursor in cosmetics and personal care formulations; it is also evaluated for use in pharmaceutical or agrochemical research as a synthetic intermediate, and in polymers and coatings as a specialty monomer or crosslinking building block; in coatings, inks, and electronics-related materials it may serve as a functional aromatic component in advanced formulations, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1027.37
    methanol 1065.92
    isopropanol 764.98
    water 0.3
    ethyl acetate 2009.46
    n-propanol 915.98
    acetone 1911.61
    n-butanol 904.61
    acetonitrile 1302.91
    DMF 2004.17
    toluene 954.7
    isobutanol 812.65
    1,4-dioxane 2640.53
    methyl acetate 1728.29
    THF 2680.99
    2-butanone 1606.63
    n-pentanol 771.06
    sec-butanol 838.31
    n-hexane 341.42
    ethylene glycol 201.64
    NMP 1822.97
    cyclohexane 504.88
    DMSO 1730.57
    n-butyl acetate 1844.73
    n-octanol 602.75
    chloroform 5199.38
    n-propyl acetate 1250.53
    acetic acid 1005.65
    dichloromethane 4796.23
    cyclohexanone 2497.55
    propylene glycol 307.7
    isopropyl acetate 1527.15
    DMAc 1880.16
    2-ethoxyethanol 995.78
    isopentanol 978.22
    n-heptane 147.66
    ethyl formate 929.72
    1,2-dichloroethane 2964.33
    n-hexanol 1029.69
    2-methoxyethanol 1250.65
    isobutyl acetate 1061.94
    tetrachloromethane 690.78
    n-pentyl acetate 1166.84
    transcutol 4104.62
    n-heptanol 428.51
    ethylbenzene 580.13
    MIBK 1009.12
    2-propoxyethanol 1515.69
    tert-butanol 922.47
    MTBE 1639.47
    2-butoxyethanol 735.1
    propionic acid 870.58
    o-xylene 537.46
    formic acid 251.48
    diethyl ether 1942.99
    m-xylene 603.32
    p-xylene 758.17
    chlorobenzene 1581.78
    dimethyl carbonate 805.42
    n-octane 90.81
    formamide 418.76
    cyclopentanone 2188.43
    2-pentanone 1439.86
    anisole 1113.71
    cyclopentyl methyl ether 1679.88
    gamma-butyrolactone 2419.57
    1-methoxy-2-propanol 1074.81
    pyridine 1986.96
    3-pentanone 1275.89
    furfural 1736.76
    n-dodecane 88.8
    diethylene glycol 859.12
    diisopropyl ether 694.5
    tert-amyl alcohol 946.61
    acetylacetone 1853.25
    n-hexadecane 105.99
    acetophenone 966.98
    methyl propionate 1435.05
    isopentyl acetate 1712.86
    trichloroethylene 4405.42
    n-nonanol 514.96
    cyclohexanol 1076.17
    benzyl alcohol 707.51
    2-ethylhexanol 706.92
    isooctanol 395.75
    dipropyl ether 863.26
    1,2-dichlorobenzene 1483.21
    ethyl lactate 474.63
    propylene carbonate 1698.99
    n-methylformamide 796.09
    2-pentanol 740.42
    n-pentane 215.46
    1-propoxy-2-propanol 1059.4
    1-methoxy-2-propyl acetate 1513.49
    2-(2-methoxypropoxy) propanol 889.53
    mesitylene 415.16
    ε-caprolactone 2281.81
    p-cymene 322.34
    epichlorohydrin 2825.35
    1,1,1-trichloroethane 2382.85
    2-aminoethanol 419.27
    morpholine-4-carbaldehyde 1931.55
    sulfolane 2398.38
    2,2,4-trimethylpentane 139.06
    2-methyltetrahydrofuran 2290.88
    n-hexyl acetate 1776.78
    isooctane 105.5
    2-(2-butoxyethoxy)ethanol 1194.48
    sec-butyl acetate 1008.67
    tert-butyl acetate 1350.39
    decalin 267.4
    glycerin 425.71
    diglyme 2059.41
    acrylic acid 695.62
    isopropyl myristate 602.14
    n-butyric acid 1358.05
    acetyl acetate 1380.44
    di(2-ethylhexyl) phthalate 500.85
    ethyl propionate 1099.01
    nitromethane 1742.41
    1,2-diethoxyethane 1873.39
    benzonitrile 1158.23
    trioctyl phosphate 374.67
    1-bromopropane 1918.24
    gamma-valerolactone 2443.02
    n-decanol 383.21
    triethyl phosphate 474.34
    4-methyl-2-pentanol 515.49
    propionitrile 1126.17
    vinylene carbonate 1494.87
    1,1,2-trichlorotrifluoroethane 1474.1
    DMS 1419.96
    cumene 396.77
    2-octanol 389.17
    2-hexanone 1173.13
    octyl acetate 755.56
    limonene 524.11
    1,2-dimethoxyethane 1895.2
    ethyl orthosilicate 472.91
    tributyl phosphate 572.66
    diacetone alcohol 906.97
    N,N-dimethylaniline 683.93
    acrylonitrile 1158.87
    aniline 929.46
    1,3-propanediol 617.36
    bromobenzene 1973.34
    dibromomethane 3237.28
    1,1,2,2-tetrachloroethane 3945.15
    2-methyl-cyclohexyl acetate 885.49
    tetrabutyl urea 660.33
    diisobutyl methanol 357.19
    2-phenylethanol 817.17
    styrene 797.64
    dioctyl adipate 807.44
    dimethyl sulfate 988.65
    ethyl butyrate 973.97
    methyl lactate 568.09
    butyl lactate 741.86
    diethyl carbonate 709.91
    propanediol butyl ether 750.2
    triethyl orthoformate 700.22
    p-tert-butyltoluene 304.09
    methyl 4-tert-butylbenzoate 782.13
    morpholine 2587.17
    tert-butylamine 695.27
    n-dodecanol 300.06
    dimethoxymethane 1564.13
    ethylene carbonate 1480.42
    cyrene 604.48
    2-ethoxyethyl acetate 1466.51
    2-ethylhexyl acetate 1384.72
    1,2,4-trichlorobenzene 1567.98
    4-methylpyridine 1950.22
    dibutyl ether 1108.7
    2,6-dimethyl-4-heptanol 357.19
    DEF 1691.41
    dimethyl isosorbide 1303.32
    tetrachloroethylene 2226.91
    eugenol 717.05
    triacetin 1289.04
    span 80 759.75
    1,4-butanediol 354.12
    1,1-dichloroethane 2722.68
    2-methyl-1-pentanol 816.5
    methyl formate 745.71
    2-methyl-1-butanol 904.79
    n-decane 144.96
    butyronitrile 1260.84
    3,7-dimethyl-1-octanol 643.97
    1-chlorooctane 606.64
    1-chlorotetradecane 252.06
    n-nonane 146.1
    undecane 109.73
    tert-butylcyclohexane 213.8
    cyclooctane 181.24
    cyclopentanol 938.64
    tetrahydropyran 2536.03
    tert-amyl methyl ether 1134.24
    2,5,8-trioxanonane 1335.85
    1-hexene 963.72
    2-isopropoxyethanol 848.58
    2,2,2-trifluoroethanol 390.11
    methyl butyrate 1386.97

    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