1-(1-Isobutoxy-2-methylpropoxy)-3-methylbutane

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  • Identifiers

    CAS number
    1401950-42-2

    Molecular formula
    C13H28O2

    SMILES
    CC(C)CCOC(C(C)C)OCC(C)C

  • Odor profile

    Green 95.62%
    Alcoholic 81.77%
    Fermented 76.7%
    Ethereal 73.18%
    Cocoa 68.12%
    Malty 66.39%
    Cognac 58.95%
    Apple 31.92%
    Vegetable 25.86%
    Oily 25.5%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.91 (neutral)

    Molecular weight
    216.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    215°C

    Flash point est.
    74.58 ˚C

  • Synonyms

    • DTXSID901020870
    • NS00121784
    • 1-(1-Isobutoxy-2-methylpropoxy)-3-methylbutane
    • 1401950-42-2

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6034.72
    methanol 4285.19
    isopropanol 5975.21
    water 3.99
    ethyl acetate 6130.35
    n-propanol 5410.87
    acetone 5019.98
    n-butanol 6311.83
    acetonitrile 3578.1
    DMF 2686.51
    toluene 3636.46
    isobutanol 5420.07
    1,4-dioxane 7373.85
    methyl acetate 3872.98
    THF 7926.12
    2-butanone 4680.52
    n-pentanol 5017.18
    sec-butanol 6819.74
    n-hexane 6457.84
    ethylene glycol 444.77
    NMP 3053.61
    cyclohexane 8424.89
    DMSO 2593.61
    n-butyl acetate 9825.75
    n-octanol 4396.05
    chloroform 15631.31
    n-propyl acetate 5540.77
    acetic acid 5764.21
    dichloromethane 10571.86
    cyclohexanone 8639.8
    propylene glycol 930.06
    isopropyl acetate 5266.5
    DMAc 3097.74
    2-ethoxyethanol 3844.96
    isopentanol 6899.19
    n-heptane 5884.27
    ethyl formate 3735.55
    1,2-dichloroethane 6084.46
    n-hexanol 7850.16
    2-methoxyethanol 4201.38
    isobutyl acetate 4119.96
    tetrachloromethane 4790.36
    n-pentyl acetate 6014.44
    transcutol 9438.26
    n-heptanol 4670.68
    ethylbenzene 3144.58
    MIBK 3639.17
    2-propoxyethanol 5414.5
    tert-butanol 7872.77
    MTBE 9037.16
    2-butoxyethanol 4949.26
    propionic acid 3727.66
    o-xylene 2709.3
    formic acid 1048.53
    diethyl ether 7294.61
    m-xylene 2620.24
    p-xylene 5249.14
    chlorobenzene 4013.75
    dimethyl carbonate 927.53
    n-octane 1963.47
    formamide 981.74
    cyclopentanone 4913.36
    2-pentanone 4857.38
    anisole 2922.05
    cyclopentyl methyl ether 6001.12
    gamma-butyrolactone 4764.84
    1-methoxy-2-propanol 3620.06
    pyridine 5279.94
    3-pentanone 3283.49
    furfural 3873.82
    n-dodecane 930.91
    diethylene glycol 2105.09
    diisopropyl ether 4064.81
    tert-amyl alcohol 8294.37
    acetylacetone 3887.43
    n-hexadecane 1058.62
    acetophenone 2959.77
    methyl propionate 2757.02
    isopentyl acetate 8902.94
    trichloroethylene 10748.2
    n-nonanol 3733.15
    cyclohexanol 7836.62
    benzyl alcohol 2463.09
    2-ethylhexanol 7010.83
    isooctanol 4144.14
    dipropyl ether 7190.78
    1,2-dichlorobenzene 3425.94
    ethyl lactate 1661.11
    propylene carbonate 4032.49
    n-methylformamide 1702.98
    2-pentanol 6157.77
    n-pentane 4012.1
    1-propoxy-2-propanol 5836.15
    1-methoxy-2-propyl acetate 4060.44
    2-(2-methoxypropoxy) propanol 2622.25
    mesitylene 2050.5
    ε-caprolactone 7823.14
    p-cymene 2952.23
    epichlorohydrin 5813.91
    1,1,1-trichloroethane 9276.69
    2-aminoethanol 1280.68
    morpholine-4-carbaldehyde 3825.63
    sulfolane 3951.73
    2,2,4-trimethylpentane 2079.34
    2-methyltetrahydrofuran 8725.55
    n-hexyl acetate 6924.31
    isooctane 1590.8
    2-(2-butoxyethoxy)ethanol 3858.26
    sec-butyl acetate 4636.44
    tert-butyl acetate 5073.65
    decalin 3186.15
    glycerin 974.0
    diglyme 7326.77
    acrylic acid 2266.26
    isopropyl myristate 2470.74
    n-butyric acid 8262.17
    acetyl acetate 3757.53
    di(2-ethylhexyl) phthalate 1545.09
    ethyl propionate 3984.86
    nitromethane 4590.94
    1,2-diethoxyethane 6198.9
    benzonitrile 3787.74
    trioctyl phosphate 1497.6
    1-bromopropane 6515.71
    gamma-valerolactone 6420.58
    n-decanol 2446.14
    triethyl phosphate 2024.06
    4-methyl-2-pentanol 3746.9
    propionitrile 3620.95
    vinylene carbonate 3309.33
    1,1,2-trichlorotrifluoroethane 4707.72
    DMS 2314.77
    cumene 2527.78
    2-octanol 3898.18
    2-hexanone 5248.76
    octyl acetate 2948.31
    limonene 4721.07
    1,2-dimethoxyethane 7326.24
    ethyl orthosilicate 2514.6
    tributyl phosphate 1930.95
    diacetone alcohol 3621.17
    N,N-dimethylaniline 2333.06
    acrylonitrile 2800.72
    aniline 2704.57
    1,3-propanediol 2844.44
    bromobenzene 4538.02
    dibromomethane 9427.9
    1,1,2,2-tetrachloroethane 10161.23
    2-methyl-cyclohexyl acetate 4411.73
    tetrabutyl urea 2051.95
    diisobutyl methanol 3899.31
    2-phenylethanol 2998.3
    styrene 3198.95
    dioctyl adipate 2726.89
    dimethyl sulfate 1036.27
    ethyl butyrate 6032.05
    methyl lactate 1133.2
    butyl lactate 3468.18
    diethyl carbonate 3455.52
    propanediol butyl ether 3228.77
    triethyl orthoformate 4655.57
    p-tert-butyltoluene 2695.05
    methyl 4-tert-butylbenzoate 2651.47
    morpholine 7727.11
    tert-butylamine 6914.21
    n-dodecanol 1849.08
    dimethoxymethane 2435.51
    ethylene carbonate 3520.45
    cyrene 1686.42
    2-ethoxyethyl acetate 4303.31
    2-ethylhexyl acetate 7256.42
    1,2,4-trichlorobenzene 3792.76
    4-methylpyridine 6202.08
    dibutyl ether 6836.78
    2,6-dimethyl-4-heptanol 3899.31
    DEF 4323.59
    dimethyl isosorbide 3466.91
    tetrachloroethylene 7912.33
    eugenol 2182.46
    triacetin 3329.09
    span 80 2971.96
    1,4-butanediol 1454.69
    1,1-dichloroethane 7778.85
    2-methyl-1-pentanol 5370.58
    methyl formate 1457.74
    2-methyl-1-butanol 6172.46
    n-decane 1915.1
    butyronitrile 5984.48
    3,7-dimethyl-1-octanol 4521.74
    1-chlorooctane 3901.41
    1-chlorotetradecane 1457.81
    n-nonane 2272.92
    undecane 1205.9
    tert-butylcyclohexane 2915.7
    cyclooctane 2972.73
    cyclopentanol 5203.64
    tetrahydropyran 11189.84
    tert-amyl methyl ether 6554.72
    2,5,8-trioxanonane 3445.44
    1-hexene 8354.26
    2-isopropoxyethanol 3483.43
    2,2,2-trifluoroethanol 1407.4
    methyl butyrate 6040.39

    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