1,1-Bis(3-methylbutoxy)hexane

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  • Identifiers

    CAS number
    93892-09-2

    Molecular formula
    C16H34O2

    SMILES
    CCCCCC(OCCC(C)C)OCCC(C)C

  • Odor profile

    Fragrance
    Green 96.0%
    Cognac 66.07%
    Alcoholic 64.66%
    Fermented 56.82%
    Apple 55.52%
    Oily 54.01%
    Cocoa 48.99%
    Ethereal 43.38%
    Malty 42.11%
    Vegetable 34.66%

     

    Flavor
    Green 64.63%
    Fruity 49.54%
    Oily 31.51%
    Tropical 30.15%
    Floral 29.66%
    Waxy 29.22%
    Mushroom 27.28%
    Earthy 27.24%
    Herbal 27.12%
    Fresh 26.49%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    6.88 (neutral)

    Molecular weight
    258.44 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    274°C

    Flash point

    • 107.43 ˚C est.

  • Synonyms

    • 1,1-Bis(3-methylbutoxy)hexane
    • 93892-09-2
    • 1,1-Diisopentyloxyhexane
    • EINECS 299-489-3
    • Hexane, 1,1-bis(3-methylbutoxy)-
    • UNII-75IW44827F
    • 75IW44827F
    • FEMA NO. 4369, 1,1-DIISOPENTYLOXY-
    • hexanal diisoamyl acetal
    • DTXSID30869142
    • FKZZUTUSBAOONH-UHFFFAOYSA-N
    • NS00062987
    • Q27266389

  • Applications

    1,1-Bis(3-methylbutoxy)hexane (CAS 93892-09-2) is used primarily as a solvent and processing aid in coatings, inks, and cleaning formulations; it can function as a plasticizer or co-plasticizer to impart flexibility in polymers and plastics; it serves as an intermediate in organic synthesis and in the manufacture of alkoxylated resins; it may be employed as a formulation solvent or processing aid in cosmetics and personal care, subject to local regulations and formulation limits; it is also used as a solvent or co-solvent in adhesive formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7048.42
    methanol 3942.45
    isopropanol 7799.87
    water 1.09
    ethyl acetate 13748.56
    n-propanol 6793.84
    acetone 12227.16
    n-butanol 8509.33
    acetonitrile 5837.57
    DMF 5520.01
    toluene 6046.36
    isobutanol 7153.15
    1,4-dioxane 13464.36
    methyl acetate 7771.15
    THF 18234.26
    2-butanone 9788.19
    n-pentanol 5628.97
    sec-butanol 8615.49
    n-hexane 10057.24
    ethylene glycol 391.49
    NMP 7564.32
    cyclohexane 20865.13
    DMSO 6348.22
    n-butyl acetate 17188.3
    n-octanol 5471.31
    chloroform 24845.46
    n-propyl acetate 10560.44
    acetic acid 7540.86
    dichloromethane 21265.0
    cyclohexanone 21584.24
    propylene glycol 1020.81
    isopropyl acetate 11235.82
    DMAc 6143.2
    2-ethoxyethanol 4266.86
    isopentanol 9771.91
    n-heptane 9012.87
    ethyl formate 5622.0
    1,2-dichloroethane 14601.26
    n-hexanol 8070.33
    2-methoxyethanol 5407.02
    isobutyl acetate 7412.36
    tetrachloromethane 6980.63
    n-pentyl acetate 11041.26
    transcutol 16325.69
    n-heptanol 4966.93
    ethylbenzene 4372.17
    MIBK 7522.78
    2-propoxyethanol 6820.08
    tert-butanol 12471.86
    MTBE 15746.38
    2-butoxyethanol 5846.14
    propionic acid 5915.04
    o-xylene 4750.71
    formic acid 888.15
    diethyl ether 14349.5
    m-xylene 4463.69
    p-xylene 6846.51
    chlorobenzene 7845.44
    dimethyl carbonate 1951.58
    n-octane 2974.06
    formamide 1205.1
    cyclopentanone 13171.84
    2-pentanone 10983.44
    anisole 4653.77
    cyclopentyl methyl ether 13468.1
    gamma-butyrolactone 11794.16
    1-methoxy-2-propanol 5307.59
    pyridine 10544.84
    3-pentanone 8484.39
    furfural 7344.34
    n-dodecane 1423.76
    diethylene glycol 2408.32
    diisopropyl ether 7878.24
    tert-amyl alcohol 12088.49
    acetylacetone 9979.49
    n-hexadecane 1669.27
    acetophenone 4753.87
    methyl propionate 6852.9
    isopentyl acetate 15361.28
    trichloroethylene 21332.65
    n-nonanol 4954.86
    cyclohexanol 14016.56
    benzyl alcohol 3176.46
    2-ethylhexanol 8543.4
    isooctanol 4751.99
    dipropyl ether 13168.89
    1,2-dichlorobenzene 6953.9
    ethyl lactate 2553.41
    propylene carbonate 8700.42
    n-methylformamide 2659.28
    2-pentanol 8793.23
    n-pentane 6377.61
    1-propoxy-2-propanol 8271.91
    1-methoxy-2-propyl acetate 8195.04
    2-(2-methoxypropoxy) propanol 3730.29
    mesitylene 3617.16
    ε-caprolactone 16834.08
    p-cymene 4080.29
    epichlorohydrin 12565.86
    1,1,1-trichloroethane 20264.44
    2-aminoethanol 1353.55
    morpholine-4-carbaldehyde 7434.04
    sulfolane 10820.81
    2,2,4-trimethylpentane 3193.13
    2-methyltetrahydrofuran 19015.36
    n-hexyl acetate 13269.44
    isooctane 2258.34
    2-(2-butoxyethoxy)ethanol 5673.19
    sec-butyl acetate 8774.89
    tert-butyl acetate 11639.87
    decalin 5311.02
    glycerin 1109.93
    diglyme 11413.28
    acrylic acid 3393.68
    isopropyl myristate 5004.71
    n-butyric acid 14050.64
    acetyl acetate 8144.52
    di(2-ethylhexyl) phthalate 2414.71
    ethyl propionate 8619.65
    nitromethane 8581.99
    1,2-diethoxyethane 12384.77
    benzonitrile 5612.6
    trioctyl phosphate 2410.35
    1-bromopropane 14281.65
    gamma-valerolactone 14198.4
    n-decanol 3422.88
    triethyl phosphate 3543.85
    4-methyl-2-pentanol 5233.23
    propionitrile 5526.28
    vinylene carbonate 6317.78
    1,1,2-trichlorotrifluoroethane 7702.16
    DMS 5305.64
    cumene 3335.73
    2-octanol 4813.78
    2-hexanone 8811.74
    octyl acetate 5541.39
    limonene 8009.69
    1,2-dimethoxyethane 10455.02
    ethyl orthosilicate 4200.76
    tributyl phosphate 3438.51
    diacetone alcohol 7243.37
    N,N-dimethylaniline 3397.71
    acrylonitrile 4107.9
    aniline 4971.19
    1,3-propanediol 3250.44
    bromobenzene 9543.62
    dibromomethane 17686.21
    1,1,2,2-tetrachloroethane 20030.22
    2-methyl-cyclohexyl acetate 7154.22
    tetrabutyl urea 4077.03
    diisobutyl methanol 5792.42
    2-phenylethanol 3761.91
    styrene 4876.51
    dioctyl adipate 5116.37
    dimethyl sulfate 2539.32
    ethyl butyrate 12299.37
    methyl lactate 2115.74
    butyl lactate 5834.08
    diethyl carbonate 6217.84
    propanediol butyl ether 4109.87
    triethyl orthoformate 8236.69
    p-tert-butyltoluene 3768.2
    methyl 4-tert-butylbenzoate 4370.3
    morpholine 14721.57
    tert-butylamine 10429.94
    n-dodecanol 2644.13
    dimethoxymethane 4754.02
    ethylene carbonate 7427.78
    cyrene 2420.71
    2-ethoxyethyl acetate 8738.92
    2-ethylhexyl acetate 12773.36
    1,2,4-trichlorobenzene 7466.88
    4-methylpyridine 11151.24
    dibutyl ether 14285.57
    2,6-dimethyl-4-heptanol 5792.42
    DEF 9641.25
    dimethyl isosorbide 5812.41
    tetrachloroethylene 14828.29
    eugenol 3160.76
    triacetin 6998.02
    span 80 4594.49
    1,4-butanediol 1328.72
    1,1-dichloroethane 17460.07
    2-methyl-1-pentanol 6301.82
    methyl formate 2161.91
    2-methyl-1-butanol 8330.39
    n-decane 2996.41
    butyronitrile 8866.93
    3,7-dimethyl-1-octanol 6512.72
    1-chlorooctane 6992.18
    1-chlorotetradecane 2554.28
    n-nonane 3537.78
    undecane 1905.81
    tert-butylcyclohexane 4280.75
    cyclooctane 5962.46
    cyclopentanol 9363.82
    tetrahydropyran 24581.47
    tert-amyl methyl ether 10705.93
    2,5,8-trioxanonane 5327.47
    1-hexene 12690.24
    2-isopropoxyethanol 4260.28
    2,2,2-trifluoroethanol 2047.45
    methyl butyrate 11676.36

    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