1,1-Bis(2-methylpropoxy)propane

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  • Identifiers

    CAS number
    13002-11-4

    Molecular formula
    C11H24O2

    SMILES
    CCC(OCC(C)C)OCC(C)C

  • Odor profile

    Fragrance
    Green 94.2%
    Alcoholic 82.09%
    Ethereal 78.78%
    Fermented 75.37%
    Malty 62.05%
    Cocoa 61.44%
    Cognac 59.08%
    Apple 31.79%
    Vegetable 24.89%
    Nutty 23.83%

     

    Flavor
    Fruity 53.09%
    Green 46.28%
    Tropical 31.69%
    Ethereal 26.65%
    Sweet 25.42%
    Alcoholic 25.01%
    Wine 24.39%
    Vegetable 24.34%
    Fermented 24.17%
    Oily 24.11%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.2 (weak base)

    Molecular weight
    188.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    181°C

    Flash point

    • 55.74 ˚C est.

  • Synonyms

    • 13002-11-4
    • Propanal diisobutyl acetal
    • 1,1-Bis(2-methylpropoxy)propane
    • SCHEMBL6381177
    • propionaldehyde diisobutyl acetal
    • DTXSID30601524
    • AKOS006271528
    • NS00125790

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1357.47
    methanol 1044.05
    isopropanol 1248.81
    water 1.19
    ethyl acetate 1289.05
    n-propanol 1225.42
    acetone 1134.61
    n-butanol 1458.8
    acetonitrile 846.56
    DMF 852.4
    toluene 1130.88
    isobutanol 1192.4
    1,4-dioxane 1840.65
    methyl acetate 984.24
    THF 2552.75
    2-butanone 1252.5
    n-pentanol 1303.81
    sec-butanol 1599.44
    n-hexane 1531.69
    ethylene glycol 147.04
    NMP 1054.02
    cyclohexane 1895.44
    DMSO 823.01
    n-butyl acetate 2548.35
    n-octanol 1321.36
    chloroform 5591.75
    n-propyl acetate 1375.06
    acetic acid 1163.28
    dichloromethane 3993.48
    cyclohexanone 2248.99
    propylene glycol 317.91
    isopropyl acetate 1092.22
    DMAc 971.27
    2-ethoxyethanol 1122.38
    isopentanol 1552.63
    n-heptane 1718.48
    ethyl formate 972.94
    1,2-dichloroethane 1955.75
    n-hexanol 2118.15
    2-methoxyethanol 1168.49
    isobutyl acetate 1106.95
    tetrachloromethane 1490.4
    n-pentyl acetate 1628.62
    transcutol 2471.09
    n-heptanol 1249.71
    ethylbenzene 1039.64
    MIBK 912.59
    2-propoxyethanol 1594.98
    tert-butanol 1737.43
    MTBE 1925.02
    2-butoxyethanol 1375.2
    propionic acid 888.32
    o-xylene 848.53
    formic acid 245.89
    diethyl ether 1449.56
    m-xylene 843.92
    p-xylene 1595.56
    chlorobenzene 1344.98
    dimethyl carbonate 271.41
    n-octane 643.79
    formamide 252.38
    cyclopentanone 1644.86
    2-pentanone 1173.79
    anisole 1095.62
    cyclopentyl methyl ether 1635.27
    gamma-butyrolactone 1576.43
    1-methoxy-2-propanol 998.78
    pyridine 1599.88
    3-pentanone 840.84
    furfural 1539.25
    n-dodecane 366.87
    diethylene glycol 674.44
    diisopropyl ether 814.61
    tert-amyl alcohol 1862.8
    acetylacetone 979.27
    n-hexadecane 409.14
    acetophenone 1080.2
    methyl propionate 751.98
    isopentyl acetate 2407.2
    trichloroethylene 3477.41
    n-nonanol 1199.08
    cyclohexanol 1797.23
    benzyl alcohol 901.47
    2-ethylhexanol 2020.97
    isooctanol 1130.33
    dipropyl ether 1952.14
    1,2-dichlorobenzene 1269.53
    ethyl lactate 560.65
    propylene carbonate 1339.15
    n-methylformamide 488.12
    2-pentanol 1293.29
    n-pentane 916.84
    1-propoxy-2-propanol 1692.06
    1-methoxy-2-propyl acetate 1209.1
    2-(2-methoxypropoxy) propanol 934.53
    mesitylene 645.35
    ε-caprolactone 2073.94
    p-cymene 1071.52
    epichlorohydrin 2055.82
    1,1,1-trichloroethane 2883.45
    2-aminoethanol 381.07
    morpholine-4-carbaldehyde 1229.12
    sulfolane 1494.16
    2,2,4-trimethylpentane 520.81
    2-methyltetrahydrofuran 2587.23
    n-hexyl acetate 2001.24
    isooctane 401.39
    2-(2-butoxyethoxy)ethanol 1240.04
    sec-butyl acetate 1096.09
    tert-butyl acetate 1168.01
    decalin 857.68
    glycerin 329.57
    diglyme 2141.8
    acrylic acid 630.35
    isopropyl myristate 892.56
    n-butyric acid 1759.56
    acetyl acetate 833.72
    di(2-ethylhexyl) phthalate 627.75
    ethyl propionate 1023.57
    nitromethane 1010.21
    1,2-diethoxyethane 1679.48
    benzonitrile 1410.25
    trioctyl phosphate 593.07
    1-bromopropane 2126.41
    gamma-valerolactone 1951.71
    n-decanol 859.53
    triethyl phosphate 755.31
    4-methyl-2-pentanol 880.66
    propionitrile 1046.52
    vinylene carbonate 1152.65
    1,1,2-trichlorotrifluoroethane 1481.32
    DMS 719.94
    cumene 833.42
    2-octanol 1103.89
    2-hexanone 1487.82
    octyl acetate 1043.28
    limonene 1571.13
    1,2-dimethoxyethane 2162.33
    ethyl orthosilicate 860.1
    tributyl phosphate 742.92
    diacetone alcohol 967.5
    N,N-dimethylaniline 880.81
    acrylonitrile 906.54
    aniline 870.51
    1,3-propanediol 716.53
    bromobenzene 1633.2
    dibromomethane 3438.76
    1,1,2,2-tetrachloroethane 3405.13
    2-methyl-cyclohexyl acetate 1459.35
    tetrabutyl urea 809.93
    diisobutyl methanol 1133.21
    2-phenylethanol 1105.76
    styrene 1089.44
    dioctyl adipate 1113.59
    dimethyl sulfate 339.81
    ethyl butyrate 1762.34
    methyl lactate 380.65
    butyl lactate 1059.73
    diethyl carbonate 1126.68
    propanediol butyl ether 1073.11
    triethyl orthoformate 1403.38
    p-tert-butyltoluene 991.01
    methyl 4-tert-butylbenzoate 980.62
    morpholine 2039.63
    tert-butylamine 1553.98
    n-dodecanol 679.53
    dimethoxymethane 706.46
    ethylene carbonate 1087.69
    cyrene 722.54
    2-ethoxyethyl acetate 1226.57
    2-ethylhexyl acetate 2056.32
    1,2,4-trichlorobenzene 1431.7
    4-methylpyridine 1909.88
    dibutyl ether 1977.63
    2,6-dimethyl-4-heptanol 1133.21
    DEF 1143.68
    dimethyl isosorbide 1417.24
    tetrachloroethylene 2330.79
    eugenol 891.96
    triacetin 1099.44
    span 80 1133.39
    1,4-butanediol 469.75
    1,1-dichloroethane 2486.97
    2-methyl-1-pentanol 1370.48
    methyl formate 432.51
    2-methyl-1-butanol 1392.84
    n-decane 661.89
    butyronitrile 1687.88
    3,7-dimethyl-1-octanol 1398.28
    1-chlorooctane 1324.03
    1-chlorotetradecane 563.73
    n-nonane 741.12
    undecane 456.02
    tert-butylcyclohexane 832.21
    cyclooctane 780.37
    cyclopentanol 1447.08
    tetrahydropyran 2699.86
    tert-amyl methyl ether 1455.59
    2,5,8-trioxanonane 1251.87
    1-hexene 2139.1
    2-isopropoxyethanol 997.45
    2,2,2-trifluoroethanol 325.41
    methyl butyrate 1594.97

    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