2,3,3-Trimethylpentane

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  • Identifiers

    CAS number
    560-21-4

    Molecular formula
    C8H18

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Camphoreous 46.7%
    Fresh 45.83%
    Woody 45.69%
    Pine 35.66%
    Herbal 34.83%
    Mint 30.44%
    Ethereal 28.35%
    Terpenic 27.83%
    Gassy 27.67%
    Green 24.57%

     

    Flavor
    Alkane 27.48%
    Woody 25.02%
    Gasoline 24.56%
    Camphor 24.3%
    Pungent 22.58%
    Rotten 20.0%
    Green 19.61%
    Bloody 18.96%
    Blackberry 18.87%
    Glue 18.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    10.3 (weak base)

    Molecular weight
    114.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    110°C

    Flash point

    • 0.52 ˚C est.

  • Synonyms

    • 2,3,3-TRIMETHYLPENTANE
    • 560-21-4
    • Pentane, 2,3,3-trimethyl-
    • J62AAG7FN0
    • NSC-77447
    • EINECS 209-207-2
    • NSC 77447
    • UNII-J62AAG7FN0
    • BRN 1696865
    • NSC77447
    • Pentane,3,3-trimethyl-
    • 2,3,3-trimethyl-pentane
    • 4-01-00-00445 (Beilstein Handbook Reference)
    • SCHEMBL100145
    • SCHEMBL135476
    • SCHEMBL216168
    • SCHEMBL216169
    • SCHEMBL232207
    • SCHEMBL449072
    • SCHEMBL844857
    • SCHEMBL1402275
    • SCHEMBL2448624
    • DTXSID2060333
    • SCHEMBL20530415
    • CHEBI:143849
    • C2H5C(CH3)2CH(CH3)2
    • MFCD00048622
    • AKOS006272081
    • SY424233
    • NS00022382
    • EN300-7587535
    • Q2813772
    • Z1198148974
    • 560-21-4

  • Applications

    2,3,3-Trimethylpentane (CAS 560-21-4) is a branched C8 alkane primarily used as a non-polar solvent in industrial formulations and as a blending component in hydrocarbon fuels to adjust volatility and octane characteristics; it can also function as a petrochemical feedstock for processing, and is used as a reference hydrocarbon in fuel octane testing, with potential utility as a solvent in coatings, inks, and plastics formulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 195.72
    methanol 126.97
    isopropanol 194.26
    water 0.16
    ethyl acetate 405.75
    n-propanol 230.69
    acetone 181.84
    n-butanol 310.62
    acetonitrile 163.44
    DMF 140.76
    toluene 307.7
    isobutanol 179.31
    1,4-dioxane 619.91
    methyl acetate 251.03
    THF 1017.96
    2-butanone 316.17
    n-pentanol 217.01
    sec-butanol 268.97
    n-hexane 488.3
    ethylene glycol 15.15
    NMP 278.46
    cyclohexane 501.43
    DMSO 118.51
    n-butyl acetate 904.25
    n-octanol 309.52
    chloroform 698.26
    n-propyl acetate 271.73
    acetic acid 93.85
    dichloromethane 517.15
    cyclohexanone 464.76
    propylene glycol 38.21
    isopropyl acetate 344.83
    DMAc 210.93
    2-ethoxyethanol 177.34
    isopentanol 287.7
    n-heptane 765.74
    ethyl formate 146.22
    1,2-dichloroethane 352.05
    n-hexanol 700.2
    2-methoxyethanol 207.47
    isobutyl acetate 239.73
    tetrachloromethane 278.49
    n-pentyl acetate 392.18
    transcutol 810.47
    n-heptanol 328.15
    ethylbenzene 215.1
    MIBK 270.05
    2-propoxyethanol 526.05
    tert-butanol 322.4
    MTBE 653.81
    2-butoxyethanol 319.03
    propionic acid 116.47
    o-xylene 242.07
    formic acid 17.92
    diethyl ether 642.35
    m-xylene 243.32
    p-xylene 269.25
    chlorobenzene 290.0
    dimethyl carbonate 65.24
    n-octane 228.02
    formamide 28.55
    cyclopentanone 453.18
    2-pentanone 334.07
    anisole 298.33
    cyclopentyl methyl ether 618.52
    gamma-butyrolactone 360.1
    1-methoxy-2-propanol 223.1
    pyridine 384.19
    3-pentanone 299.23
    furfural 274.78
    n-dodecane 117.44
    diethylene glycol 156.34
    diisopropyl ether 385.16
    tert-amyl alcohol 412.38
    acetylacetone 241.44
    n-hexadecane 129.21
    acetophenone 209.99
    methyl propionate 228.02
    isopentyl acetate 776.22
    trichloroethylene 494.44
    n-nonanol 316.63
    cyclohexanol 322.32
    benzyl alcohol 139.41
    2-ethylhexanol 699.33
    isooctanol 288.25
    dipropyl ether 1071.77
    1,2-dichlorobenzene 288.21
    ethyl lactate 94.93
    propylene carbonate 274.79
    n-methylformamide 69.86
    2-pentanol 289.98
    n-pentane 353.6
    1-propoxy-2-propanol 591.51
    1-methoxy-2-propyl acetate 506.33
    2-(2-methoxypropoxy) propanol 339.26
    mesitylene 210.73
    ε-caprolactone 461.41
    p-cymene 341.36
    epichlorohydrin 447.51
    1,1,1-trichloroethane 525.61
    2-aminoethanol 54.71
    morpholine-4-carbaldehyde 288.71
    sulfolane 328.91
    2,2,4-trimethylpentane 192.88
    2-methyltetrahydrofuran 877.1
    n-hexyl acetate 526.55
    isooctane 175.94
    2-(2-butoxyethoxy)ethanol 430.29
    sec-butyl acetate 278.65
    tert-butyl acetate 429.18
    decalin 248.08
    glycerin 42.61
    diglyme 611.42
    acrylic acid 67.38
    isopropyl myristate 293.64
    n-butyric acid 281.74
    acetyl acetate 209.36
    di(2-ethylhexyl) phthalate 169.42
    ethyl propionate 290.03
    nitromethane 117.05
    1,2-diethoxyethane 752.61
    benzonitrile 200.54
    trioctyl phosphate 154.91
    1-bromopropane 519.88
    gamma-valerolactone 424.25
    n-decanol 255.58
    triethyl phosphate 275.45
    4-methyl-2-pentanol 230.39
    propionitrile 233.17
    vinylene carbonate 187.46
    1,1,2-trichlorotrifluoroethane 191.17
    DMS 217.94
    cumene 189.05
    2-octanol 247.29
    2-hexanone 319.94
    octyl acetate 311.03
    limonene 582.94
    1,2-dimethoxyethane 413.56
    ethyl orthosilicate 329.18
    tributyl phosphate 204.38
    diacetone alcohol 281.69
    N,N-dimethylaniline 225.92
    acrylonitrile 160.22
    aniline 224.11
    1,3-propanediol 104.3
    bromobenzene 356.48
    dibromomethane 463.36
    1,1,2,2-tetrachloroethane 475.78
    2-methyl-cyclohexyl acetate 494.47
    tetrabutyl urea 217.92
    diisobutyl methanol 412.64
    2-phenylethanol 314.8
    styrene 227.96
    dioctyl adipate 282.88
    dimethyl sulfate 79.37
    ethyl butyrate 652.46
    methyl lactate 74.66
    butyl lactate 219.91
    diethyl carbonate 368.89
    propanediol butyl ether 188.4
    triethyl orthoformate 567.52
    p-tert-butyltoluene 361.21
    methyl 4-tert-butylbenzoate 296.79
    morpholine 590.48
    tert-butylamine 365.31
    n-dodecanol 208.26
    dimethoxymethane 197.56
    ethylene carbonate 189.55
    cyrene 167.33
    2-ethoxyethyl acetate 360.22
    2-ethylhexyl acetate 781.19
    1,2,4-trichlorobenzene 310.48
    4-methylpyridine 376.15
    dibutyl ether 701.26
    2,6-dimethyl-4-heptanol 412.64
    DEF 310.31
    dimethyl isosorbide 573.08
    tetrachloroethylene 337.55
    eugenol 221.15
    triacetin 283.78
    span 80 342.34
    1,4-butanediol 40.04
    1,1-dichloroethane 412.54
    2-methyl-1-pentanol 245.14
    methyl formate 48.96
    2-methyl-1-butanol 280.46
    n-decane 206.28
    butyronitrile 329.67
    3,7-dimethyl-1-octanol 407.6
    1-chlorooctane 375.8
    1-chlorotetradecane 172.19
    n-nonane 232.88
    undecane 148.26
    tert-butylcyclohexane 261.52
    cyclooctane 279.41
    cyclopentanol 250.6
    tetrahydropyran 868.3
    tert-amyl methyl ether 557.85
    2,5,8-trioxanonane 469.26
    1-hexene 590.94
    2-isopropoxyethanol 179.55
    2,2,2-trifluoroethanol 32.41
    methyl butyrate 311.6

    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