2,2,5-Trimethylhexane

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  • Identifiers

    CAS number
    3522-94-9

    Molecular formula
    C9H20

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Woody 47.08%
    Camphoreous 41.48%
    Fresh 39.28%
    Herbal 36.27%
    Pine 34.11%
    Mint 31.2%
    Green 29.64%
    Terpenic 28.58%
    Citrus 26.46%
    Dry 25.53%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    10.13 (weak base)

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    128°C

    Flash point est.
    14.4 ˚C

  • Synonyms

    • 2,2,5-TRIMETHYLHEXANE
    • 3522-94-9
    • Hexane, 2,2,5-trimethyl-
    • EINECS 222-537-1
    • UNII-AGW1Z6985E
    • NSC 65657
    • BRN 1730924
    • AGW1Z6985E
    • 2,2,5-trimethyl hexane
    • NSC-65657
    • DTXSID0073326
    • 4-01-00-00460 (Beilstein Handbook Reference)
    • NSC65657
    • MFCD00026525
    • 2,5-Trimethylhexane
    • Hexane,2,5-trimethyl-
    • 2,2,5-trimethyl-hexane
    • Hexane, 2,2,5trimethyl
    • DTXCID0038968
    • CHEBI:229256
    • AKOS015903475
    • NS00022084
    • T0475
    • T72348
    • Q2813763
    • 222-537-1

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.87
    methanol 25.15
    isopropanol 65.07
    water 0.06
    ethyl acetate 118.54
    n-propanol 59.49
    acetone 88.82
    n-butanol 75.78
    acetonitrile 38.14
    DMF 96.23
    toluene 121.01
    isobutanol 69.47
    1,4-dioxane 142.61
    methyl acetate 100.76
    THF 323.17
    2-butanone 135.39
    n-pentanol 61.33
    sec-butanol 90.48
    n-hexane 209.04
    ethylene glycol 9.49
    NMP 177.4
    cyclohexane 176.74
    DMSO 66.62
    n-butyl acetate 312.87
    n-octanol 177.64
    chloroform 234.05
    n-propyl acetate 102.77
    acetic acid 30.92
    dichloromethane 123.83
    cyclohexanone 227.72
    propylene glycol 29.22
    isopropyl acetate 136.96
    DMAc 161.2
    2-ethoxyethanol 50.81
    isopentanol 94.48
    n-heptane 382.13
    ethyl formate 41.14
    1,2-dichloroethane 97.09
    n-hexanol 261.43
    2-methoxyethanol 64.1
    isobutyl acetate 126.74
    tetrachloromethane 76.0
    n-pentyl acetate 146.04
    transcutol 262.98
    n-heptanol 140.72
    ethylbenzene 127.94
    MIBK 151.95
    2-propoxyethanol 210.81
    tert-butanol 137.04
    MTBE 258.02
    2-butoxyethanol 121.52
    propionic acid 50.13
    o-xylene 138.87
    formic acid 4.75
    diethyl ether 138.33
    m-xylene 145.7
    p-xylene 170.44
    chlorobenzene 119.55
    dimethyl carbonate 46.98
    n-octane 135.6
    formamide 6.77
    cyclopentanone 253.42
    2-pentanone 137.38
    anisole 151.45
    cyclopentyl methyl ether 275.8
    gamma-butyrolactone 171.78
    1-methoxy-2-propanol 103.08
    pyridine 111.51
    3-pentanone 136.99
    furfural 130.07
    n-dodecane 115.1
    diethylene glycol 79.38
    diisopropyl ether 148.37
    tert-amyl alcohol 171.82
    acetylacetone 137.78
    n-hexadecane 126.37
    acetophenone 133.3
    methyl propionate 105.18
    isopentyl acetate 370.08
    trichloroethylene 185.77
    n-nonanol 175.22
    cyclohexanol 127.35
    benzyl alcohol 62.83
    2-ethylhexanol 319.93
    isooctanol 140.76
    dipropyl ether 395.26
    1,2-dichlorobenzene 140.06
    ethyl lactate 69.13
    propylene carbonate 133.13
    n-methylformamide 28.12
    2-pentanol 95.09
    n-pentane 109.99
    1-propoxy-2-propanol 309.89
    1-methoxy-2-propyl acetate 296.97
    2-(2-methoxypropoxy) propanol 251.03
    mesitylene 151.98
    ε-caprolactone 194.26
    p-cymene 246.64
    epichlorohydrin 157.49
    1,1,1-trichloroethane 206.88
    2-aminoethanol 20.6
    morpholine-4-carbaldehyde 149.94
    sulfolane 244.65
    2,2,4-trimethylpentane 126.59
    2-methyltetrahydrofuran 300.05
    n-hexyl acetate 292.06
    isooctane 122.5
    2-(2-butoxyethoxy)ethanol 205.82
    sec-butyl acetate 133.25
    tert-butyl acetate 241.79
    decalin 173.63
    glycerin 34.18
    diglyme 279.02
    acrylic acid 35.77
    isopropyl myristate 237.81
    n-butyric acid 82.07
    acetyl acetate 86.09
    di(2-ethylhexyl) phthalate 148.42
    ethyl propionate 125.2
    nitromethane 47.48
    1,2-diethoxyethane 183.17
    benzonitrile 85.98
    trioctyl phosphate 140.3
    1-bromopropane 141.26
    gamma-valerolactone 204.95
    n-decanol 157.61
    triethyl phosphate 182.57
    4-methyl-2-pentanol 106.45
    propionitrile 71.93
    vinylene carbonate 88.0
    1,1,2-trichlorotrifluoroethane 121.79
    DMS 159.16
    cumene 141.39
    2-octanol 127.99
    2-hexanone 149.22
    octyl acetate 235.4
    limonene 381.57
    1,2-dimethoxyethane 146.75
    ethyl orthosilicate 184.81
    tributyl phosphate 160.48
    diacetone alcohol 189.84
    N,N-dimethylaniline 164.26
    acrylonitrile 61.23
    aniline 82.19
    1,3-propanediol 32.92
    bromobenzene 153.59
    dibromomethane 127.78
    1,1,2,2-tetrachloroethane 233.99
    2-methyl-cyclohexyl acetate 325.54
    tetrabutyl urea 197.8
    diisobutyl methanol 274.5
    2-phenylethanol 161.31
    styrene 113.23
    dioctyl adipate 227.1
    dimethyl sulfate 71.68
    ethyl butyrate 243.73
    methyl lactate 65.83
    butyl lactate 132.24
    diethyl carbonate 157.45
    propanediol butyl ether 130.61
    triethyl orthoformate 245.53
    p-tert-butyltoluene 295.16
    methyl 4-tert-butylbenzoate 255.82
    morpholine 144.46
    tert-butylamine 136.22
    n-dodecanol 147.35
    dimethoxymethane 91.09
    ethylene carbonate 81.96
    cyrene 142.35
    2-ethoxyethyl acetate 131.63
    2-ethylhexyl acetate 359.76
    1,2,4-trichlorobenzene 181.6
    4-methylpyridine 141.27
    dibutyl ether 323.79
    2,6-dimethyl-4-heptanol 274.5
    DEF 123.56
    dimethyl isosorbide 424.77
    tetrachloroethylene 126.7
    eugenol 161.41
    triacetin 225.93
    span 80 267.37
    1,4-butanediol 17.85
    1,1-dichloroethane 141.64
    2-methyl-1-pentanol 84.42
    methyl formate 25.21
    2-methyl-1-butanol 92.34
    n-decane 152.13
    butyronitrile 81.06
    3,7-dimethyl-1-octanol 257.68
    1-chlorooctane 241.06
    1-chlorotetradecane 158.06
    n-nonane 162.77
    undecane 128.9
    tert-butylcyclohexane 211.54
    cyclooctane 146.01
    cyclopentanol 118.92
    tetrahydropyran 232.64
    tert-amyl methyl ether 275.86
    2,5,8-trioxanonane 249.17
    1-hexene 207.55
    2-isopropoxyethanol 67.75
    2,2,2-trifluoroethanol 14.24
    methyl butyrate 132.97

    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