2,2,4-Trimethylpentane

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  • Identifiers

    CAS number
    540-84-1

    Molecular formula
    C8H18

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Camphoreous 44.29%
    Woody 44.23%
    Fresh 36.07%
    Green 34.53%
    Mint 33.62%
    Herbal 32.34%
    Pine 30.31%
    Terpenic 25.95%
    Ethereal 25.08%
    Earthy 24.85%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    10.31 (weak base)

    Molecular weight
    114.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -107.45 °C
    • -107 °C

    Boiling point

    • 99.238 °C
    • 99 °C

    Flash point est.
    -4.15 ˚C

    Flash point expt.

    • 10 °F (NFPA, 2010)
    • -12 °C
    • 4.5 °C (OPEN CUP)
    • 4.5 °C o.c.

    Solubility expt.

    • PRACTICALLY INSOL IN WATER; SOMEWHAT SOL IN ABS ALC; SOL IN BENZENE, TOLUENE, XYLENE, CHLOROFORM, ETHER, CARBON DISULFIDE, CARBON TETRACHLORIDE, DMF & OILS, EXCEPT CASTOR OIL.
    • MISCIBLE WITH ACETONE, HEPTANE.
    • Solubility in water: none

  • Synonyms

    • 2,2,4-Trimethylpentane
    • Isooctane
    • 540-84-1
    • Pentane, 2,2,4-trimethyl-
    • Isobutyltrimethylmethane
    • ISO-OCTANE
    • 2,4,4-Trimethylpentane
    • i-octane
    • HSDB 5682
    • EINECS 208-759-1
    • UNII-QAB8F5669O
    • NSC 39117
    • BRN 1696876
    • Isobutyltrimethylethane
    • DTXSID7024370
    • CHEBI:62805
    • AI3-23976
    • (CH3)2CHCH2C(CH3)3
    • ISOOCTANE [MI]
    • NSC-39117
    • ISO-OCTANE [HSDB]
    • Isooctane Blank
    • DTXCID104370
    • QAB8F5669O
    • EC 208-759-1
    • 4-01-00-00439 (Beilstein Handbook Reference)
    • MFCD00008943
    • UN 1262
    • 2,2,4-trimethyl-pentane
    • 85404-20-2
    • 2,2,4trimethylpentane
    • 2,4,4Trimethylpentane
    • ISOOCTANE [INCI]
    • Pentane,2,4-trimethyl-
    • 2,2,4-trimethyl pentane
    • Pentane, 2,2,4trimethyl
    • Trimethyl-2,2,4 pentane
    • 2,2,4-trimethylpentane (tmp)
    • CHEMBL1797261
    • DTXSID001014462
    • NSC39117
    • 2,2,4-Trimethylpentane, for HPLC
    • Tox21_201127
    • STL280330
    • 2,2,4-Trimethylpentane, HPLC Grade
    • AKOS009159117
    • WLN: 1Y1&1X1&1&1
    • 2,2,4-Trimethylpentane, ACS, 99+%
    • 2,2,4-Trimethylpentane, LR, >=99%
    • NCGC00248930-01
    • NCGC00258679-01
    • CAS-540-84-1
    • 2,2,4-Trimethylpentane, ASTM, 99.8%
    • 2,2,4-Trimethylpentane, AR, >=99.5%
    • 2,2,4-Trimethylpentane, JIS special grade
    • 2,2,4-Trimethylpentane, p.a., 99.5%
    • DB-052475
    • 2,2,4-Trimethylpentane, analytical standard
    • 2,2,4-Trimethylpentane, anhydrous, 99.8%
    • 2,2,4-Trimethylpentane, Environmental Grade
    • I0276
    • NS00001389
    • T0481
    • T0715
    • 2,2,4-Trimethylpentane, for HPLC, >=99%
    • 2,2,4-Trimethylpentane, Pesticide, 99.5%
    • 2,2,4-Trimethylpentane, ACS reagent, 99.5%
    • 2,2,4-Trimethylpentane, for HPLC, >=99.8%
    • 2,2,4-Trimethylpentane, ACS reagent, >=99.0%
    • 2,2,4-Trimethylpentane, HPLC grade, >=99.7%
    • 2,2,4-Trimethylpentane, ReagentPlus(R), >=99%
    • Q209130
    • 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent
    • 2,2,4-Trimethylpentane, SAJ first grade, >=98.0%
    • 2,2,4-Trimethylpentane, UV HPLC spectroscopic, 99.5%
    • 2,2,4-Trimethylpentane, puriss. p.a., >=99.5% (GC)
    • Density Standard 692 kg/m3, H&D Fitzgerald Ltd. Quality
    • 2,2,4-Trimethylpentane, ACS spectrophotometric grade, >=99%
    • 2,2,4-Trimethylpentane, >=99.5%, suitable for absorption spectrum analysis
    • 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC)
    • 2,2,4-Trimethylpentane (Isooctane), Pharmaceutical Secondary Standard; Certified Reference Material
    • 208-759-1
    • 247-861-0
    • 695-043-0
    • 921-678-2

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 526.05
    methanol 478.62
    isopropanol 512.14
    water 0.67
    ethyl acetate 892.81
    n-propanol 583.47
    acetone 595.53
    n-butanol 771.26
    acetonitrile 331.66
    DMF 412.23
    toluene 770.07
    isobutanol 564.67
    1,4-dioxane 1110.49
    methyl acetate 628.48
    THF 2244.45
    2-butanone 758.14
    n-pentanol 508.89
    sec-butanol 709.79
    n-hexane 2071.88
    ethylene glycol 76.26
    NMP 1056.49
    cyclohexane 2289.19
    DMSO 316.3
    n-butyl acetate 1973.84
    n-octanol 1020.74
    chloroform 1194.27
    n-propyl acetate 640.19
    acetic acid 399.23
    dichloromethane 799.24
    cyclohexanone 1521.83
    propylene glycol 163.87
    isopropyl acetate 802.64
    DMAc 602.76
    2-ethoxyethanol 320.12
    isopentanol 814.35
    n-heptane 3270.54
    ethyl formate 352.71
    1,2-dichloroethane 633.79
    n-hexanol 2283.75
    2-methoxyethanol 492.15
    isobutyl acetate 603.1
    tetrachloromethane 517.15
    n-pentyl acetate 807.26
    transcutol 1136.78
    n-heptanol 900.63
    ethylbenzene 546.92
    MIBK 768.18
    2-propoxyethanol 1269.07
    tert-butanol 920.33
    MTBE 1669.72
    2-butoxyethanol 625.67
    propionic acid 432.86
    o-xylene 650.84
    formic acid 86.27
    diethyl ether 1429.86
    m-xylene 731.34
    p-xylene 641.55
    chlorobenzene 632.44
    dimethyl carbonate 207.12
    n-octane 853.05
    formamide 67.63
    cyclopentanone 1271.37
    2-pentanone 856.84
    anisole 508.97
    cyclopentyl methyl ether 2173.08
    gamma-butyrolactone 1016.94
    1-methoxy-2-propanol 501.28
    pyridine 611.61
    3-pentanone 801.5
    furfural 587.2
    n-dodecane 489.0
    diethylene glycol 402.59
    diisopropyl ether 1051.17
    tert-amyl alcohol 1140.91
    acetylacetone 616.05
    n-hexadecane 537.86
    acetophenone 403.59
    methyl propionate 637.19
    isopentyl acetate 1933.53
    trichloroethylene 862.08
    n-nonanol 902.02
    cyclohexanol 1319.73
    benzyl alcohol 256.51
    2-ethylhexanol 2382.15
    isooctanol 792.88
    dipropyl ether 2553.92
    1,2-dichlorobenzene 520.69
    ethyl lactate 234.39
    propylene carbonate 767.67
    n-methylformamide 221.69
    2-pentanol 785.51
    n-pentane 1295.1
    1-propoxy-2-propanol 1462.31
    1-methoxy-2-propyl acetate 1210.75
    2-(2-methoxypropoxy) propanol 640.36
    mesitylene 679.05
    ε-caprolactone 1337.66
    p-cymene 937.65
    epichlorohydrin 886.55
    1,1,1-trichloroethane 1032.32
    2-aminoethanol 174.53
    morpholine-4-carbaldehyde 707.9
    sulfolane 1022.57
    2,2,4-trimethylpentane 835.38
    2-methyltetrahydrofuran 2313.71
    n-hexyl acetate 1441.69
    isooctane 771.06
    2-(2-butoxyethoxy)ethanol 744.39
    sec-butyl acetate 633.23
    tert-butyl acetate 1162.61
    decalin 1021.5
    glycerin 166.31
    diglyme 1055.73
    acrylic acid 265.09
    isopropyl myristate 758.26
    n-butyric acid 768.2
    acetyl acetate 501.57
    di(2-ethylhexyl) phthalate 408.61
    ethyl propionate 659.41
    nitromethane 371.97
    1,2-diethoxyethane 1055.29
    benzonitrile 360.84
    trioctyl phosphate 455.07
    1-bromopropane 1053.41
    gamma-valerolactone 1115.41
    n-decanol 708.42
    triethyl phosphate 520.05
    4-methyl-2-pentanol 641.15
    propionitrile 434.74
    vinylene carbonate 491.5
    1,1,2-trichlorotrifluoroethane 484.97
    DMS 540.08
    cumene 496.47
    2-octanol 727.37
    2-hexanone 749.17
    octyl acetate 848.63
    limonene 1975.48
    1,2-dimethoxyethane 783.55
    ethyl orthosilicate 617.07
    tributyl phosphate 535.58
    diacetone alcohol 733.28
    N,N-dimethylaniline 448.36
    acrylonitrile 300.62
    aniline 473.55
    1,3-propanediol 275.65
    bromobenzene 739.21
    dibromomethane 899.55
    1,1,2,2-tetrachloroethane 886.59
    2-methyl-cyclohexyl acetate 1218.05
    tetrabutyl urea 645.82
    diisobutyl methanol 1232.9
    2-phenylethanol 650.38
    styrene 494.44
    dioctyl adipate 655.98
    dimethyl sulfate 241.64
    ethyl butyrate 1245.89
    methyl lactate 230.52
    butyl lactate 516.03
    diethyl carbonate 629.83
    propanediol butyl ether 486.19
    triethyl orthoformate 1089.1
    p-tert-butyltoluene 973.43
    methyl 4-tert-butylbenzoate 635.57
    morpholine 1158.1
    tert-butylamine 996.55
    n-dodecanol 585.81
    dimethoxymethane 503.06
    ethylene carbonate 527.8
    cyrene 392.27
    2-ethoxyethyl acetate 629.24
    2-ethylhexyl acetate 1897.55
    1,2,4-trichlorobenzene 568.45
    4-methylpyridine 792.66
    dibutyl ether 1784.84
    2,6-dimethyl-4-heptanol 1232.9
    DEF 840.96
    dimethyl isosorbide 1065.05
    tetrachloroethylene 635.92
    eugenol 430.75
    triacetin 677.81
    span 80 784.43
    1,4-butanediol 119.91
    1,1-dichloroethane 756.11
    2-methyl-1-pentanol 605.46
    methyl formate 193.48
    2-methyl-1-butanol 829.7
    n-decane 851.59
    butyronitrile 625.32
    3,7-dimethyl-1-octanol 1211.26
    1-chlorooctane 1255.44
    1-chlorotetradecane 546.16
    n-nonane 1005.81
    undecane 620.85
    tert-butylcyclohexane 1137.62
    cyclooctane 1425.04
    cyclopentanol 903.54
    tetrahydropyran 2146.03
    tert-amyl methyl ether 1624.63
    2,5,8-trioxanonane 759.05
    1-hexene 1793.42
    2-isopropoxyethanol 334.56
    2,2,2-trifluoroethanol 114.02
    methyl butyrate 752.18

    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