2,2,5,5-Tetramethylhexane

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  • Identifiers

    CAS number
    1071-81-4

    Molecular formula
    C10H22

    SMILES
    CC(C)(C)CCC(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 53.02%
    Camphoreous 40.42%
    Dry 31.1%
    Green 30.97%
    Fresh 28.73%
    Pine 27.2%
    Earthy 23.73%
    Mint 23.7%
    Herbal 22.03%
    Terpenic 21.83%

     

    Flavor
    Pungent 29.45%
    Alkane 25.34%
    Camphor 23.53%
    Gasoline 20.26%
    Rotten 19.61%
    Earthy 19.15%
    Blackberry 18.91%
    Terpenic 18.88%
    Catty 18.63%
    Yeasty 18.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    10.08 (weak base)

    Molecular weight
    142.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    148°C

    Flash point

    • 26.76 ˚C est.

  • Synonyms

    • 2,2,5,5-TETRAMETHYLHEXANE
    • Bineopentyl
    • 1071-81-4
    • UNII-9XW4Y67HTR
    • 9XW4Y67HTR
    • EINECS 213-996-9
    • DTXSID90147918
    • RefChem:80892
    • DTXCID4070409
    • 213-996-9
    • HXQDUXXBVMMIKL-UHFFFAOYSA-N
    • Hexane, 2,2,5,5-tetramethyl-
    • SCHEMBL363499
    • SCHEMBL380644
    • SCHEMBL598853
    • 2,2,5,5-tetramethyl-hexane
    • SCHEMBL7105534
    • SCHEMBL9574541
    • AKOS006272112
    • NS00021488
    • Q5651162
    • 1071-81-4

  • Applications

    2,2,5,5-Tetramethylhexane (CAS 1071-81-4) is a branched aliphatic hydrocarbon primarily used as a nonpolar solvent and diluent in a range of industrial formulations. Real-world applications include: as a solvent for coatings and varnishes and for inks; in adhesives and sealants as a solvent/diluent in formulation and processing; in cleaning formulations as a degreasing and solvating component; in polymer processing as a solvent for formulation, processing aids, or during polymerization; and in industrial manufacturing as a general process solvent/diluent for chemical processes and formulation development. It may also be used as a reference solvent or analytical calibrant in some laboratory contexts. Use should comply with local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.7
    methanol 18.27
    isopropanol 36.67
    water 0.1
    ethyl acetate 81.86
    n-propanol 35.33
    acetone 63.86
    n-butanol 40.6
    acetonitrile 30.13
    DMF 99.58
    toluene 80.93
    isobutanol 40.1
    1,4-dioxane 98.72
    methyl acetate 77.99
    THF 207.38
    2-butanone 96.04
    n-pentanol 35.82
    sec-butanol 51.09
    n-hexane 106.73
    ethylene glycol 8.5
    NMP 175.09
    cyclohexane 89.6
    DMSO 56.57
    n-butyl acetate 199.15
    n-octanol 112.88
    chloroform 175.89
    n-propyl acetate 79.06
    acetic acid 23.65
    dichloromethane 92.56
    cyclohexanone 153.6
    propylene glycol 22.8
    isopropyl acetate 96.9
    DMAc 164.28
    2-ethoxyethanol 37.36
    isopentanol 49.92
    n-heptane 189.44
    ethyl formate 33.42
    1,2-dichloroethane 71.84
    n-hexanol 135.55
    2-methoxyethanol 48.2
    isobutyl acetate 98.3
    tetrachloromethane 53.46
    n-pentyl acetate 103.14
    transcutol 166.13
    n-heptanol 84.34
    ethylbenzene 100.06
    MIBK 105.55
    2-propoxyethanol 137.19
    tert-butanol 76.76
    MTBE 148.2
    2-butoxyethanol 85.01
    propionic acid 40.11
    o-xylene 102.83
    formic acid 4.9
    diethyl ether 76.48
    m-xylene 102.38
    p-xylene 132.8
    chlorobenzene 85.05
    dimethyl carbonate 47.49
    n-octane 82.61
    formamide 7.21
    cyclopentanone 187.46
    2-pentanone 91.17
    anisole 123.52
    cyclopentyl methyl ether 181.55
    gamma-butyrolactone 148.92
    1-methoxy-2-propanol 74.29
    pyridine 83.41
    3-pentanone 100.77
    furfural 113.53
    n-dodecane 77.25
    diethylene glycol 55.1
    diisopropyl ether 89.03
    tert-amyl alcohol 97.88
    acetylacetone 109.85
    n-hexadecane 84.51
    acetophenone 116.73
    methyl propionate 84.9
    isopentyl acetate 237.32
    trichloroethylene 147.5
    n-nonanol 112.5
    cyclohexanol 73.38
    benzyl alcohol 49.6
    2-ethylhexanol 179.01
    isooctanol 84.43
    dipropyl ether 230.06
    1,2-dichlorobenzene 109.37
    ethyl lactate 63.45
    propylene carbonate 117.68
    n-methylformamide 29.01
    2-pentanol 51.63
    n-pentane 55.64
    1-propoxy-2-propanol 203.81
    1-methoxy-2-propyl acetate 230.81
    2-(2-methoxypropoxy) propanol 202.87
    mesitylene 109.24
    ε-caprolactone 145.63
    p-cymene 191.63
    epichlorohydrin 121.92
    1,1,1-trichloroethane 150.03
    2-aminoethanol 15.99
    morpholine-4-carbaldehyde 144.57
    sulfolane 218.23
    2,2,4-trimethylpentane 71.45
    2-methyltetrahydrofuran 180.96
    n-hexyl acetate 201.92
    isooctane 66.83
    2-(2-butoxyethoxy)ethanol 146.69
    sec-butyl acetate 102.09
    tert-butyl acetate 168.86
    decalin 113.58
    glycerin 27.81
    diglyme 209.27
    acrylic acid 32.04
    isopropyl myristate 177.98
    n-butyric acid 52.4
    acetyl acetate 66.03
    di(2-ethylhexyl) phthalate 120.4
    ethyl propionate 102.61
    nitromethane 45.03
    1,2-diethoxyethane 115.61
    benzonitrile 66.72
    trioctyl phosphate 107.81
    1-bromopropane 89.58
    gamma-valerolactone 165.92
    n-decanol 101.82
    triethyl phosphate 151.7
    4-methyl-2-pentanol 59.44
    propionitrile 50.99
    vinylene carbonate 81.32
    1,1,2-trichlorotrifluoroethane 110.84
    DMS 142.08
    cumene 115.07
    2-octanol 78.62
    2-hexanone 103.53
    octyl acetate 178.66
    limonene 261.75
    1,2-dimethoxyethane 110.64
    ethyl orthosilicate 151.35
    tributyl phosphate 128.55
    diacetone alcohol 134.93
    N,N-dimethylaniline 147.16
    acrylonitrile 49.57
    aniline 56.59
    1,3-propanediol 22.56
    bromobenzene 109.59
    dibromomethane 89.73
    1,1,2,2-tetrachloroethane 182.94
    2-methyl-cyclohexyl acetate 258.05
    tetrabutyl urea 164.74
    diisobutyl methanol 165.88
    2-phenylethanol 115.45
    styrene 85.76
    dioctyl adipate 185.27
    dimethyl sulfate 77.89
    ethyl butyrate 179.54
    methyl lactate 61.47
    butyl lactate 104.18
    diethyl carbonate 127.97
    propanediol butyl ether 91.53
    triethyl orthoformate 187.46
    p-tert-butyltoluene 225.54
    methyl 4-tert-butylbenzoate 227.73
    morpholine 99.3
    tert-butylamine 73.46
    n-dodecanol 96.79
    dimethoxymethane 79.29
    ethylene carbonate 70.7
    cyrene 135.51
    2-ethoxyethyl acetate 98.59
    2-ethylhexyl acetate 234.57
    1,2,4-trichlorobenzene 148.16
    4-methylpyridine 100.47
    dibutyl ether 195.07
    2,6-dimethyl-4-heptanol 165.88
    DEF 99.73
    dimethyl isosorbide 360.4
    tetrachloroethylene 98.49
    eugenol 148.51
    triacetin 193.38
    span 80 199.95
    1,4-butanediol 13.59
    1,1-dichloroethane 100.18
    2-methyl-1-pentanol 47.36
    methyl formate 26.11
    2-methyl-1-butanol 51.67
    n-decane 100.93
    butyronitrile 48.55
    3,7-dimethyl-1-octanol 159.13
    1-chlorooctane 169.2
    1-chlorotetradecane 113.97
    n-nonane 101.2
    undecane 85.7
    tert-butylcyclohexane 136.66
    cyclooctane 83.39
    cyclopentanol 75.23
    tetrahydropyran 136.87
    tert-amyl methyl ether 170.44
    2,5,8-trioxanonane 194.39
    1-hexene 113.4
    2-isopropoxyethanol 47.04
    2,2,2-trifluoroethanol 14.23
    methyl butyrate 108.99

    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