2,2-Di(propan-2-yl)-2H-1,3-benzodioxole

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  • Identifiers

    CAS number
    4436-28-6

    Molecular formula
    C13H18O2

    SMILES
    CC(C)C1(OC2=CC=CC=C2O1)C(C)C

  • Odor profile

    Fragrance
    Fruity 60.44%
    Sweet 45.89%
    Spicy 37.95%
    Green 36.25%
    Earthy 34.85%
    Woody 34.14%
    Floral 28.26%
    Herbal 27.2%
    Phenolic 25.21%
    Musty 24.7%

     

    Flavor
    Green 53.81%
    Earthy 35.47%
    Herbal 35.09%
    Musty 31.89%
    Bitter 27.38%
    Spice 26.61%
    Earth 25.51%
    Pepper 25.21%
    Fruity 24.96%
    Metallic 22.95%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    8.18 (weak base)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    281°C

    Flash point

    • 93.97 ˚C est.

  • Synonyms

    • 4436-28-6
    • 2,2-Di(propan-2-yl)-2H-1,3-benzodioxole
    • DTXSID30543718
    • DTXCID20494503

  • Applications

    Chemical name: 2,2-Di(propan-2-yl)-2H-1,3-benzodioxole; CAS number: 4436-28-6 is a benzodioxole derivative used as an odorant and as an intermediate for the synthesis of fragrance compounds. Real-world applications include: serving as a fragrance ingredient in perfumery, functioning as a scent additive in cosmetics and personal care formulations, used in household products as a fragrance component, acting as an intermediate in industrial production of other fragrance compounds, and potentially explored as a building block for polymers/plastics with fragrance-release or scent-diffusion capabilities; all uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 644.1
    methanol 751.33
    isopropanol 489.84
    water 8.7
    ethyl acetate 1250.64
    n-propanol 572.23
    acetone 1327.72
    n-butanol 572.58
    acetonitrile 1106.99
    DMF 1610.69
    toluene 997.44
    isobutanol 498.17
    1,4-dioxane 1491.4
    methyl acetate 1272.46
    THF 1897.07
    2-butanone 1217.94
    n-pentanol 480.33
    sec-butanol 553.37
    n-hexane 283.01
    ethylene glycol 155.78
    NMP 1421.91
    cyclohexane 420.99
    DMSO 809.34
    n-butyl acetate 1339.33
    n-octanol 641.85
    chloroform 4878.71
    n-propyl acetate 1065.63
    acetic acid 731.37
    dichloromethane 4541.58
    cyclohexanone 1754.14
    propylene glycol 177.99
    isopropyl acetate 829.21
    DMAc 1326.29
    2-ethoxyethanol 628.84
    isopentanol 525.83
    n-heptane 279.36
    ethyl formate 1102.06
    1,2-dichloroethane 2087.81
    n-hexanol 631.96
    2-methoxyethanol 805.39
    isobutyl acetate 711.08
    tetrachloromethane 1193.37
    n-pentyl acetate 1108.0
    transcutol 1128.1
    n-heptanol 491.81
    ethylbenzene 739.15
    MIBK 624.2
    2-propoxyethanol 805.79
    tert-butanol 493.13
    MTBE 735.45
    2-butoxyethanol 644.64
    propionic acid 664.8
    o-xylene 696.02
    formic acid 236.34
    diethyl ether 962.02
    m-xylene 711.15
    p-xylene 1076.3
    chlorobenzene 1463.42
    dimethyl carbonate 745.71
    n-octane 187.5
    formamide 473.79
    cyclopentanone 1891.67
    2-pentanone 1050.93
    anisole 975.52
    cyclopentyl methyl ether 993.4
    gamma-butyrolactone 2224.91
    1-methoxy-2-propanol 578.22
    pyridine 1754.25
    3-pentanone 975.03
    furfural 1761.69
    n-dodecane 155.82
    diethylene glycol 465.16
    diisopropyl ether 401.0
    tert-amyl alcohol 539.24
    acetylacetone 1158.12
    n-hexadecane 177.42
    acetophenone 972.16
    methyl propionate 1015.71
    isopentyl acetate 1043.71
    trichloroethylene 3572.94
    n-nonanol 541.43
    cyclohexanol 647.08
    benzyl alcohol 649.87
    2-ethylhexanol 535.25
    isooctanol 420.13
    dipropyl ether 788.09
    1,2-dichlorobenzene 1462.89
    ethyl lactate 432.86
    propylene carbonate 1538.63
    n-methylformamide 906.7
    2-pentanol 468.76
    n-pentane 242.15
    1-propoxy-2-propanol 604.1
    1-methoxy-2-propyl acetate 846.38
    2-(2-methoxypropoxy) propanol 522.82
    mesitylene 513.85
    ε-caprolactone 1574.79
    p-cymene 539.67
    epichlorohydrin 2035.94
    1,1,1-trichloroethane 2184.29
    2-aminoethanol 280.68
    morpholine-4-carbaldehyde 1323.6
    sulfolane 1643.78
    2,2,4-trimethylpentane 150.0
    2-methyltetrahydrofuran 1409.0
    n-hexyl acetate 1383.15
    isooctane 106.92
    2-(2-butoxyethoxy)ethanol 610.89
    sec-butyl acetate 684.49
    tert-butyl acetate 700.63
    decalin 253.64
    glycerin 230.36
    diglyme 1291.85
    acrylic acid 628.21
    isopropyl myristate 543.31
    n-butyric acid 913.27
    acetyl acetate 971.08
    di(2-ethylhexyl) phthalate 431.61
    ethyl propionate 950.77
    nitromethane 1390.22
    1,2-diethoxyethane 947.75
    benzonitrile 1234.93
    trioctyl phosphate 370.18
    1-bromopropane 1275.93
    gamma-valerolactone 1962.89
    n-decanol 411.12
    triethyl phosphate 474.78
    4-methyl-2-pentanol 303.11
    propionitrile 926.91
    vinylene carbonate 1586.18
    1,1,2-trichlorotrifluoroethane 1027.83
    DMS 955.71
    cumene 514.66
    2-octanol 473.79
    2-hexanone 900.95
    octyl acetate 692.46
    limonene 633.09
    1,2-dimethoxyethane 1298.72
    ethyl orthosilicate 439.52
    tributyl phosphate 453.87
    diacetone alcohol 495.08
    N,N-dimethylaniline 711.8
    acrylonitrile 1132.1
    aniline 722.67
    1,3-propanediol 404.46
    bromobenzene 1883.68
    dibromomethane 2969.99
    1,1,2,2-tetrachloroethane 2752.78
    2-methyl-cyclohexyl acetate 746.74
    tetrabutyl urea 554.25
    diisobutyl methanol 312.3
    2-phenylethanol 719.57
    styrene 857.65
    dioctyl adipate 645.01
    dimethyl sulfate 769.29
    ethyl butyrate 1044.3
    methyl lactate 411.57
    butyl lactate 606.42
    diethyl carbonate 802.48
    propanediol butyl ether 485.44
    triethyl orthoformate 656.38
    p-tert-butyltoluene 480.63
    methyl 4-tert-butylbenzoate 771.35
    morpholine 1257.36
    tert-butylamine 432.17
    n-dodecanol 324.65
    dimethoxymethane 1191.18
    ethylene carbonate 1413.96
    cyrene 497.39
    2-ethoxyethyl acetate 1097.87
    2-ethylhexyl acetate 973.49
    1,2,4-trichlorobenzene 1432.65
    4-methylpyridine 1644.01
    dibutyl ether 791.89
    2,6-dimethyl-4-heptanol 312.3
    DEF 1171.01
    dimethyl isosorbide 978.03
    tetrachloroethylene 2123.87
    eugenol 672.55
    triacetin 926.89
    span 80 505.07
    1,4-butanediol 248.84
    1,1-dichloroethane 2060.5
    2-methyl-1-pentanol 466.99
    methyl formate 927.93
    2-methyl-1-butanol 525.22
    n-decane 247.88
    butyronitrile 1010.38
    3,7-dimethyl-1-octanol 494.2
    1-chlorooctane 695.76
    1-chlorotetradecane 287.28
    n-nonane 255.84
    undecane 187.34
    tert-butylcyclohexane 212.57
    cyclooctane 212.65
    cyclopentanol 722.14
    tetrahydropyran 1352.13
    tert-amyl methyl ether 637.46
    2,5,8-trioxanonane 790.78
    1-hexene 604.72
    2-isopropoxyethanol 480.66
    2,2,2-trifluoroethanol 405.33
    methyl butyrate 1228.9

    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