2,2,4,6,6-Pentamethylheptane

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  • Identifiers

    CAS number
    13475-82-6

    Molecular formula
    C12H26

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

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 57.52%
    Green 38.67%
    Camphoreous 34.14%
    Dry 31.61%
    Herbal 30.9%
    Fatty 26.97%
    Pine 26.94%
    Fresh 26.91%
    Vetiver 25.84%
    Earthy 24.61%

     

    Flavor
    Pungent 23.26%
    Mild 22.25%
    Green 20.27%
    Yeasty 19.82%
    Camphor 19.54%
    Blackberry 19.49%
    Leathery 19.21%
    Delicate 19.19%
    Earthy 19.18%
    Rotten 19.16%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    9.35 (weak base)

    Molecular weight
    170.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    181°C

    Flash point

    • 56.76 ˚C est.

  • Synonyms

    • 2,2,4,6,6-PENTAMETHYLHEPTANE
    • 13475-82-6
    • Heptane, 2,2,4,6,6-pentamethyl-
    • PMH cpd
    • A8289P68Y2
    • DTXSID0042034
    • CHEBI:77509
    • RefChem:80869
    • DTXCID8022034
    • 236-757-0
    • MFCD00026334
    • 2,2,4,6,6-pentamethyl-heptane
    • 2,2,4,6,6-Pentamethylheptane 100 microg/mL in Acetonitrile
    • UNII-A8289P68Y2
    • Permethyl 99A
    • EINECS 236-757-0
    • C12 ISOPARAFFIN
    • EC 236-757-0
    • SCHEMBL101918
    • SCHEMBL134615
    • orb2893637
    • SCHEMBL4655343
    • SCHEMBL4655345
    • VKPSKYDESGTTFR-UHFFFAOYSA-
    • AKOS024256485
    • FP74954
    • LS-14162
    • SY053518
    • NS00003896
    • P0047
    • A10885
    • GRANRESIN MQI-T50 COMPONENT ISODODECANE
    • F005384
    • Q27147086
    • InChI=1/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
    • 2,2,4,6,6-Pentamethylheptane

  • Applications

    2,2,4,6,6-Pentamethylheptane (CAS 13475-82-6) is a highly branched aliphatic hydrocarbon commonly used as a non-polar solvent and processing aid in diverse industrial applications; it can function as a diluent in coatings and inks, as a solvent for adhesives and polymer formulations, and as a degreasing/cleaning solvent in industrial cleaning workflows. It may also be considered as a component or reference hydrocarbon for fuel octane blending and as a processing aid in plastics and elastomers, depending on formulation needs and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 208.52
    methanol 173.66
    isopropanol 180.69
    water 0.2
    ethyl acetate 367.92
    n-propanol 214.11
    acetone 237.61
    n-butanol 283.74
    acetonitrile 120.72
    DMF 239.58
    toluene 416.57
    isobutanol 205.08
    1,4-dioxane 581.94
    methyl acetate 249.78
    THF 1292.96
    2-butanone 294.51
    n-pentanol 219.78
    sec-butanol 238.46
    n-hexane 695.44
    ethylene glycol 24.44
    NMP 587.19
    cyclohexane 906.68
    DMSO 157.29
    n-butyl acetate 855.49
    n-octanol 437.1
    chloroform 628.04
    n-propyl acetate 335.51
    acetic acid 159.85
    dichloromethane 415.23
    cyclohexanone 758.77
    propylene glycol 59.0
    isopropyl acetate 359.77
    DMAc 317.94
    2-ethoxyethanol 159.24
    isopentanol 299.04
    n-heptane 1359.82
    ethyl formate 176.84
    1,2-dichloroethane 294.73
    n-hexanol 800.04
    2-methoxyethanol 225.5
    isobutyl acetate 361.04
    tetrachloromethane 220.5
    n-pentyl acetate 418.03
    transcutol 623.96
    n-heptanol 393.59
    ethylbenzene 318.19
    MIBK 324.63
    2-propoxyethanol 578.9
    tert-butanol 306.19
    MTBE 589.89
    2-butoxyethanol 334.75
    propionic acid 157.57
    o-xylene 334.83
    formic acid 31.57
    diethyl ether 520.32
    m-xylene 381.84
    p-xylene 412.33
    chlorobenzene 348.62
    dimethyl carbonate 116.56
    n-octane 360.99
    formamide 31.37
    cyclopentanone 657.83
    2-pentanone 348.9
    anisole 319.77
    cyclopentyl methyl ether 966.57
    gamma-butyrolactone 553.24
    1-methoxy-2-propanol 239.17
    pyridine 384.31
    3-pentanone 316.79
    furfural 370.51
    n-dodecane 214.79
    diethylene glycol 192.89
    diisopropyl ether 391.36
    tert-amyl alcohol 383.65
    acetylacetone 300.43
    n-hexadecane 236.11
    acetophenone 272.17
    methyl propionate 267.35
    isopentyl acetate 836.03
    trichloroethylene 425.79
    n-nonanol 418.57
    cyclohexanol 482.75
    benzyl alcohol 157.57
    2-ethylhexanol 903.44
    isooctanol 359.81
    dipropyl ether 1170.63
    1,2-dichlorobenzene 312.82
    ethyl lactate 149.45
    propylene carbonate 471.88
    n-methylformamide 100.59
    2-pentanol 262.87
    n-pentane 437.57
    1-propoxy-2-propanol 696.26
    1-methoxy-2-propyl acetate 659.97
    2-(2-methoxypropoxy) propanol 406.59
    mesitylene 334.0
    ε-caprolactone 695.35
    p-cymene 513.91
    epichlorohydrin 461.1
    1,1,1-trichloroethane 463.98
    2-aminoethanol 68.95
    morpholine-4-carbaldehyde 458.42
    sulfolane 598.09
    2,2,4-trimethylpentane 280.85
    2-methyltetrahydrofuran 1081.42
    n-hexyl acetate 672.75
    isooctane 258.19
    2-(2-butoxyethoxy)ethanol 431.89
    sec-butyl acetate 337.44
    tert-butyl acetate 508.14
    decalin 450.13
    glycerin 62.65
    diglyme 661.55
    acrylic acid 108.15
    isopropyl myristate 424.39
    n-butyric acid 310.18
    acetyl acetate 261.07
    di(2-ethylhexyl) phthalate 277.58
    ethyl propionate 338.24
    nitromethane 165.57
    1,2-diethoxyethane 522.53
    benzonitrile 234.18
    trioctyl phosphate 275.27
    1-bromopropane 453.41
    gamma-valerolactone 657.52
    n-decanol 340.24
    triethyl phosphate 363.63
    4-methyl-2-pentanol 236.11
    propionitrile 164.66
    vinylene carbonate 300.09
    1,1,2-trichlorotrifluoroethane 265.89
    DMS 303.67
    cumene 283.98
    2-octanol 315.07
    2-hexanone 367.45
    octyl acetate 466.61
    limonene 913.44
    1,2-dimethoxyethane 423.89
    ethyl orthosilicate 395.98
    tributyl phosphate 330.08
    diacetone alcohol 338.88
    N,N-dimethylaniline 304.65
    acrylonitrile 123.62
    aniline 257.89
    1,3-propanediol 107.08
    bromobenzene 428.33
    dibromomethane 427.3
    1,1,2,2-tetrachloroethane 459.03
    2-methyl-cyclohexyl acetate 784.49
    tetrabutyl urea 404.63
    diisobutyl methanol 528.08
    2-phenylethanol 358.15
    styrene 297.12
    dioctyl adipate 458.14
    dimethyl sulfate 144.05
    ethyl butyrate 676.32
    methyl lactate 120.27
    butyl lactate 301.61
    diethyl carbonate 430.68
    propanediol butyl ether 241.25
    triethyl orthoformate 650.56
    p-tert-butyltoluene 537.63
    methyl 4-tert-butylbenzoate 428.53
    morpholine 631.35
    tert-butylamine 340.75
    n-dodecanol 289.68
    dimethoxymethane 304.93
    ethylene carbonate 311.35
    cyrene 306.79
    2-ethoxyethyl acetate 344.29
    2-ethylhexyl acetate 841.2
    1,2,4-trichlorobenzene 357.09
    4-methylpyridine 461.9
    dibutyl ether 782.16
    2,6-dimethyl-4-heptanol 528.08
    DEF 396.23
    dimethyl isosorbide 838.93
    tetrachloroethylene 302.95
    eugenol 303.86
    triacetin 417.59
    span 80 514.71
    1,4-butanediol 51.3
    1,1-dichloroethane 328.76
    2-methyl-1-pentanol 263.24
    methyl formate 93.4
    2-methyl-1-butanol 285.67
    n-decane 370.85
    butyronitrile 261.49
    3,7-dimethyl-1-octanol 527.0
    1-chlorooctane 537.77
    1-chlorotetradecane 276.2
    n-nonane 418.53
    undecane 271.34
    tert-butylcyclohexane 481.08
    cyclooctane 575.86
    cyclopentanol 384.4
    tetrahydropyran 1017.76
    tert-amyl methyl ether 607.4
    2,5,8-trioxanonane 509.85
    1-hexene 679.97
    2-isopropoxyethanol 175.26
    2,2,2-trifluoroethanol 50.94
    methyl butyrate 397.78

    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