2,2,4-Trimethylheptane

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  • Identifiers

    CAS number
    14720-74-2

    Molecular formula
    C10H22

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

  • Odor profile

    Woody 42.01%
    Herbal 40.76%
    Fresh 35.2%
    Citrus 32.69%
    Green 31.88%
    Camphoreous 30.88%
    Pine 29.63%
    Spicy 28.86%
    Oily 28.49%
    Terpenic 28.26%

    Scent© AI

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    9.75 (weak base)

    Molecular weight
    142.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    149°C

    Flash point est.
    34.37 ˚C

  • Synonyms

    • 2,2,4-TRIMETHYLHEPTANE
    • Heptane, 2,2,4-trimethyl-
    • 14720-74-2
    • 2,2,4-Trimethylheptane.
    • DTXSID20871234
    • Heptane, 2,2,4trimethyl
    • DTXCID00818905
    • PAA72074
    • AS-78054
    • D92889
    • EN300-6741003
    • Q5651159

  • Applications

    2,2,4-Trimethylheptane (CAS 14720-74-2) is a branched C10 isoalkane used primarily as a component and blending agent in gasoline research and optimization, leveraging the high-octane tendency of highly branched alkanes to study knock resistance, cold-start behavior, and volatility; as a non-aromatic, low-odor solvent/model isoparaffin for nonpolar reactions and a hydrophobic carrier in coatings, inks, cleaners, and lubricants where defined volatility and viscosity are required; as a gas chromatography reference and retention-time marker to build Kovats/retention-index scales and assess column performance for branched decanes; as a model compound in combustion kinetics and hydrocarbon oxidation mechanisms, thermophysical property measurements, vapor-liquid equilibrium and partitioning studies, and environmental/toxicological work on transport, soil sorption, and biodegradation of isoalkanes; and as a reference constituent for calibrating/validating analytical methods for crude oil, aviation/gasoline blends, and commercial isoparaffinic solvents; in industrial practice it is more often encountered as a component of gasoline/isoparaffin cuts than as an isolated single product, and is sometimes used as an experimental feed in selective cracking/isomerization to probe catalyst selectivity and isomer-formation mechanisms.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 609.83
    methanol 367.0
    isopropanol 642.39
    water 0.11
    ethyl acetate 810.26
    n-propanol 634.67
    acetone 651.03
    n-butanol 934.42
    acetonitrile 329.25
    DMF 415.79
    toluene 825.41
    isobutanol 640.68
    1,4-dioxane 1394.48
    methyl acetate 505.87
    THF 3002.33
    2-butanone 738.42
    n-pentanol 605.95
    sec-butanol 763.92
    n-hexane 2360.67
    ethylene glycol 48.5
    NMP 736.37
    cyclohexane 2700.75
    DMSO 343.23
    n-butyl acetate 2248.67
    n-octanol 1131.57
    chloroform 1239.08
    n-propyl acetate 666.48
    acetic acid 276.14
    dichloromethane 888.71
    cyclohexanone 1671.84
    propylene glycol 127.31
    isopropyl acetate 755.81
    DMAc 469.31
    2-ethoxyethanol 323.98
    isopentanol 968.24
    n-heptane 4715.72
    ethyl formate 351.01
    1,2-dichloroethane 680.12
    n-hexanol 2850.49
    2-methoxyethanol 496.54
    isobutyl acetate 624.9
    tetrachloromethane 461.59
    n-pentyl acetate 866.26
    transcutol 1276.82
    n-heptanol 1109.58
    ethylbenzene 537.54
    MIBK 767.17
    2-propoxyethanol 1442.56
    tert-butanol 1131.82
    MTBE 1922.45
    2-butoxyethanol 727.6
    propionic acid 309.81
    o-xylene 571.52
    formic acid 38.28
    diethyl ether 1556.39
    m-xylene 719.78
    p-xylene 659.12
    chlorobenzene 626.3
    dimethyl carbonate 144.87
    n-octane 1030.22
    formamide 40.25
    cyclopentanone 1305.73
    2-pentanone 911.49
    anisole 504.98
    cyclopentyl methyl ether 2143.67
    gamma-butyrolactone 921.42
    1-methoxy-2-propanol 545.99
    pyridine 742.12
    3-pentanone 724.68
    furfural 534.16
    n-dodecane 546.79
    diethylene glycol 391.2
    diisopropyl ether 1083.94
    tert-amyl alcohol 1189.47
    acetylacetone 591.96
    n-hexadecane 601.99
    acetophenone 361.34
    methyl propionate 501.64
    isopentyl acetate 2117.55
    trichloroethylene 835.88
    n-nonanol 1017.83
    cyclohexanol 1381.92
    benzyl alcohol 264.43
    2-ethylhexanol 2824.55
    isooctanol 931.24
    dipropyl ether 3472.92
    1,2-dichlorobenzene 495.63
    ethyl lactate 218.9
    propylene carbonate 672.78
    n-methylformamide 171.69
    2-pentanol 843.95
    n-pentane 1493.03
    1-propoxy-2-propanol 1732.77
    1-methoxy-2-propyl acetate 1218.12
    2-(2-methoxypropoxy) propanol 686.56
    mesitylene 644.06
    ε-caprolactone 1245.01
    p-cymene 1031.29
    epichlorohydrin 922.41
    1,1,1-trichloroethane 982.16
    2-aminoethanol 142.69
    morpholine-4-carbaldehyde 688.44
    sulfolane 898.22
    2,2,4-trimethylpentane 801.7
    2-methyltetrahydrofuran 2725.63
    n-hexyl acetate 1438.07
    isooctane 814.45
    2-(2-butoxyethoxy)ethanol 826.41
    sec-butyl acetate 600.21
    tert-butyl acetate 1054.37
    decalin 1009.1
    glycerin 126.14
    diglyme 1256.45
    acrylic acid 161.64
    isopropyl myristate 788.74
    n-butyric acid 758.9
    acetyl acetate 398.29
    di(2-ethylhexyl) phthalate 422.53
    ethyl propionate 572.09
    nitromethane 275.59
    1,2-diethoxyethane 1239.44
    benzonitrile 417.75
    trioctyl phosphate 472.96
    1-bromopropane 1265.23
    gamma-valerolactone 1131.54
    n-decanol 794.81
    triethyl phosphate 517.05
    4-methyl-2-pentanol 719.4
    propionitrile 481.88
    vinylene carbonate 411.79
    1,1,2-trichlorotrifluoroethane 419.84
    DMS 409.34
    cumene 471.68
    2-octanol 836.67
    2-hexanone 861.19
    octyl acetate 842.54
    limonene 2194.54
    1,2-dimethoxyethane 936.64
    ethyl orthosilicate 636.41
    tributyl phosphate 521.18
    diacetone alcohol 729.91
    N,N-dimethylaniline 455.43
    acrylonitrile 293.87
    aniline 457.68
    1,3-propanediol 267.29
    bromobenzene 754.24
    dibromomethane 981.77
    1,1,2,2-tetrachloroethane 859.5
    2-methyl-cyclohexyl acetate 1274.92
    tetrabutyl urea 637.78
    diisobutyl methanol 1568.03
    2-phenylethanol 699.29
    styrene 499.94
    dioctyl adipate 700.74
    dimethyl sulfate 164.74
    ethyl butyrate 1348.06
    methyl lactate 179.57
    butyl lactate 522.43
    diethyl carbonate 663.26
    propanediol butyl ether 519.55
    triethyl orthoformate 1212.23
    p-tert-butyltoluene 1094.01
    methyl 4-tert-butylbenzoate 605.11
    morpholine 1440.49
    tert-butylamine 1256.66
    n-dodecanol 662.31
    dimethoxymethane 573.4
    ethylene carbonate 458.34
    cyrene 382.93
    2-ethoxyethyl acetate 625.5
    2-ethylhexyl acetate 2034.32
    1,2,4-trichlorobenzene 526.12
    4-methylpyridine 910.99
    dibutyl ether 2107.99
    2,6-dimethyl-4-heptanol 1568.03
    DEF 797.38
    dimethyl isosorbide 1129.65
    tetrachloroethylene 576.46
    eugenol 408.41
    triacetin 591.6
    span 80 857.15
    1,4-butanediol 106.15
    1,1-dichloroethane 822.97
    2-methyl-1-pentanol 692.83
    methyl formate 141.23
    2-methyl-1-butanol 859.87
    n-decane 956.48
    butyronitrile 847.26
    3,7-dimethyl-1-octanol 1302.35
    1-chlorooctane 1311.37
    1-chlorotetradecane 600.29
    n-nonane 1132.28
    undecane 694.31
    tert-butylcyclohexane 1115.67
    cyclooctane 1540.5
    cyclopentanol 982.45
    tetrahydropyran 2816.46
    tert-amyl methyl ether 1578.86
    2,5,8-trioxanonane 830.86
    1-hexene 2116.74
    2-isopropoxyethanol 352.78
    2,2,2-trifluoroethanol 60.65
    methyl butyrate 764.22

    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

Botanical

Name CAS Botanical Proportion
Ginger (Japan) 2 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.5%