2,2,3,4-Tetramethylpentane

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  • Identifiers

    CAS number
    1186-53-4

    Molecular formula
    C9H20

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 55.98%
    Camphoreous 44.06%
    Fresh 34.68%
    Pine 33.69%
    Herbal 32.65%
    Dry 30.24%
    Green 28.32%
    Mint 28.29%
    Earthy 26.99%
    Vetiver 25.81%

     

    Flavor
    Camphor 22.92%
    Pungent 22.9%
    Yeasty 20.06%
    Woody 19.78%
    Rotten 19.68%
    Gasoline 19.56%
    Green 19.48%
    Leathery 19.4%
    Catty 19.4%
    Alkane 19.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    10.43 (weak base)

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -121.0 °C

    Boiling point

    • 133.00 °C. @ 760.00 mm Hg

    Flash point

    • 18.44 ˚C est.

  • Synonyms

    • 2,2,3,4-TETRAMETHYLPENTANE
    • 1186-53-4
    • Pentane, 2,2,3,4-tetramethyl-
    • DTXSID30870854
    • RefChem:80835
    • DTXCID70818538
    • InChI=1/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H
    • VZFMYOCAEQDWDY-UHFFFAOYSA-N
    • 2,2,3,4-Tetramethyl-Pentane
    • SCHEMBL506181
    • SCHEMBL506182
    • SCHEMBL1503458
    • SCHEMBL1973305
    • SCHEMBL4620329
    • SCHEMBL7783025
    • SCHEMBL9738487
    • LMFA11000671
    • AKOS006274874
    • NS00096015
    • Q5651146
    • 1186-53-4

  • Applications

    2,2,3,4-Tetramethylpentane (CAS 1186-53-4) is a branched aliphatic hydrocarbon primarily used as a non-polar solvent and diluent in industrial formulations, notably in coatings, paints, inks, and adhesives; it is also employed as an industrial cleaning solvent and processing aid; it can function as a processing solvent or reaction medium in plastics and polymer manufacturing; it may be included in hydrocarbon fuel blends to adjust volatility and combustion characteristics; and it may appear as a component in formulation systems for industrial chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 319.56
    methanol 224.56
    isopropanol 320.45
    water 0.33
    ethyl acetate 601.97
    n-propanol 367.76
    acetone 379.03
    n-butanol 496.67
    acetonitrile 260.69
    DMF 275.01
    toluene 531.8
    isobutanol 352.03
    1,4-dioxane 903.44
    methyl acetate 436.03
    THF 1756.73
    2-butanone 544.59
    n-pentanol 315.85
    sec-butanol 442.93
    n-hexane 1097.49
    ethylene glycol 28.37
    NMP 663.03
    cyclohexane 1135.54
    DMSO 208.04
    n-butyl acetate 1314.52
    n-octanol 568.01
    chloroform 979.07
    n-propyl acetate 420.82
    acetic acid 184.47
    dichloromethane 694.13
    cyclohexanone 968.57
    propylene glycol 65.12
    isopropyl acetate 502.46
    DMAc 386.88
    2-ethoxyethanol 226.96
    isopentanol 491.32
    n-heptane 1642.31
    ethyl formate 247.49
    1,2-dichloroethane 513.79
    n-hexanol 1278.0
    2-methoxyethanol 312.41
    isobutyl acetate 376.47
    tetrachloromethane 409.13
    n-pentyl acetate 589.35
    transcutol 904.35
    n-heptanol 570.05
    ethylbenzene 342.95
    MIBK 426.52
    2-propoxyethanol 829.27
    tert-butanol 559.87
    MTBE 1054.67
    2-butoxyethanol 472.38
    propionic acid 238.72
    o-xylene 418.75
    formic acid 35.09
    diethyl ether 1009.65
    m-xylene 422.3
    p-xylene 460.93
    chlorobenzene 478.25
    dimethyl carbonate 129.49
    n-octane 432.16
    formamide 42.39
    cyclopentanone 914.69
    2-pentanone 544.46
    anisole 390.95
    cyclopentyl methyl ether 1236.7
    gamma-butyrolactone 803.1
    1-methoxy-2-propanol 322.87
    pyridine 523.57
    3-pentanone 539.03
    furfural 450.09
    n-dodecane 215.62
    diethylene glycol 249.48
    diisopropyl ether 646.48
    tert-amyl alcohol 674.24
    acetylacetone 386.55
    n-hexadecane 242.24
    acetophenone 305.79
    methyl propionate 410.93
    isopentyl acetate 1166.42
    trichloroethylene 692.5
    n-nonanol 526.12
    cyclohexanol 700.82
    benzyl alcohol 188.7
    2-ethylhexanol 1238.7
    isooctanol 478.54
    dipropyl ether 1697.51
    1,2-dichlorobenzene 445.9
    ethyl lactate 152.72
    propylene carbonate 561.26
    n-methylformamide 133.34
    2-pentanol 473.42
    n-pentane 718.55
    1-propoxy-2-propanol 961.37
    1-methoxy-2-propyl acetate 760.7
    2-(2-methoxypropoxy) propanol 414.15
    mesitylene 355.07
    ε-caprolactone 842.59
    p-cymene 534.67
    epichlorohydrin 706.19
    1,1,1-trichloroethane 780.84
    2-aminoethanol 90.37
    morpholine-4-carbaldehyde 518.94
    sulfolane 768.15
    2,2,4-trimethylpentane 396.44
    2-methyltetrahydrofuran 1589.16
    n-hexyl acetate 869.39
    isooctane 339.72
    2-(2-butoxyethoxy)ethanol 514.02
    sec-butyl acetate 404.98
    tert-butyl acetate 658.48
    decalin 488.02
    glycerin 72.87
    diglyme 768.39
    acrylic acid 137.53
    isopropyl myristate 462.24
    n-butyric acid 464.97
    acetyl acetate 343.5
    di(2-ethylhexyl) phthalate 252.77
    ethyl propionate 451.5
    nitromethane 227.53
    1,2-diethoxyethane 799.81
    benzonitrile 291.48
    trioctyl phosphate 270.98
    1-bromopropane 765.31
    gamma-valerolactone 788.43
    n-decanol 407.94
    triethyl phosphate 381.6
    4-methyl-2-pentanol 367.25
    propionitrile 361.43
    vinylene carbonate 358.86
    1,1,2-trichlorotrifluoroethane 332.88
    DMS 354.1
    cumene 305.12
    2-octanol 436.83
    2-hexanone 496.68
    octyl acetate 507.74
    limonene 1004.59
    1,2-dimethoxyethane 532.47
    ethyl orthosilicate 438.46
    tributyl phosphate 319.74
    diacetone alcohol 440.77
    N,N-dimethylaniline 325.59
    acrylonitrile 255.04
    aniline 364.73
    1,3-propanediol 156.26
    bromobenzene 573.85
    dibromomethane 707.82
    1,1,2,2-tetrachloroethane 714.24
    2-methyl-cyclohexyl acetate 755.29
    tetrabutyl urea 381.79
    diisobutyl methanol 705.5
    2-phenylethanol 441.2
    styrene 333.8
    dioctyl adipate 407.87
    dimethyl sulfate 164.27
    ethyl butyrate 857.87
    methyl lactate 130.6
    butyl lactate 343.81
    diethyl carbonate 501.67
    propanediol butyl ether 310.41
    triethyl orthoformate 747.43
    p-tert-butyltoluene 569.04
    methyl 4-tert-butylbenzoate 460.23
    morpholine 893.81
    tert-butylamine 614.35
    n-dodecanol 328.76
    dimethoxymethane 320.73
    ethylene carbonate 375.38
    cyrene 272.92
    2-ethoxyethyl acetate 491.44
    2-ethylhexyl acetate 1138.99
    1,2,4-trichlorobenzene 467.65
    4-methylpyridine 609.22
    dibutyl ether 1108.13
    2,6-dimethyl-4-heptanol 705.5
    DEF 522.09
    dimethyl isosorbide 763.17
    tetrachloroethylene 521.64
    eugenol 309.22
    triacetin 419.06
    span 80 467.2
    1,4-butanediol 63.75
    1,1-dichloroethane 595.14
    2-methyl-1-pentanol 359.79
    methyl formate 114.3
    2-methyl-1-butanol 494.8
    n-decane 395.24
    butyronitrile 488.4
    3,7-dimethyl-1-octanol 650.62
    1-chlorooctane 671.95
    1-chlorotetradecane 295.16
    n-nonane 461.85
    undecane 279.94
    tert-butylcyclohexane 547.61
    cyclooctane 606.8
    cyclopentanol 574.89
    tetrahydropyran 1436.07
    tert-amyl methyl ether 937.03
    2,5,8-trioxanonane 514.23
    1-hexene 1064.47
    2-isopropoxyethanol 247.61
    2,2,2-trifluoroethanol 67.19
    methyl butyrate 488.15

    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