3,3-Dimethylheptane

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  • Identifiers

    CAS number
    4032-86-4

    Molecular formula
    C9H20

    SMILES
    CCCCC(C)(C)CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Sweet 39.16%
    Gassy 35.86%
    Fresh 35.11%
    Ethereal 30.27%
    Herbal 27.1%
    Camphoreous 26.49%
    Citrus 26.43%
    Woody 24.58%
    Pine 24.57%
    Oily 20.76%

     

    Flavor
    Alkane 53.95%
    Gasoline 32.03%
    Ethereal 23.7%
    Pungent 21.68%
    Rotten 21.09%
    Woody 20.17%
    Decomposing cabbage 19.65%
    Skunky 19.59%
    Bloody 19.49%
    Fishy 19.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    9.72 (weak base)

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    136°C

    Flash point

    • 25.05 ˚C est.

  • Synonyms

    • 3,3-Dimethylheptane
    • Heptane, 3,3-dimethyl-
    • DTXSID1074709
    • Heptane, 3,3dimethyl
    • RefChem:90816
    • DTXCID2039754
    • UN1920
    • 621-870-3
    • BVAKDOXCVSMKHE-UHFFFAOYSA-N
    • 4032-86-4
    • MFCD00048811
    • 3,3-dimethyl-heptane
    • 3.3-Dimethyl heptane
    • SCHEMBL55857
    • SCHEMBL55858
    • SCHEMBL56177
    • SCHEMBL59981
    • SCHEMBL78840
    • SCHEMBL231308
    • SCHEMBL263190
    • SCHEMBL3682452
    • SCHEMBL4618318
    • SCHEMBL5985567
    • SCHEMBL15921186
    • D1206
    • D89811
    • Q2815976
    • 4032-86-4

  • Applications

    3,3-Dimethylheptane (CAS 4032-86-4) is a nonpolar hydrocarbon that may be used as a solvent and diluent in industrial manufacturing. It may find application in coatings, paints, inks, and adhesives to dissolve resins and adjust formulation viscosity and evaporation characteristics. It may serve as a process solvent in polymer production and plastics processing. In industrial cleaning formulations, it provides nonpolar solvency for machinery and equipment. It may be included as a component in hydrocarbon solvent blends for general formulations and can function as a reference material or calibration standard for gas chromatography of hydrocarbon mixtures. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 205.68
    methanol 70.69
    isopropanol 306.16
    water 0.03
    ethyl acetate 449.66
    n-propanol 284.13
    acetone 277.94
    n-butanol 433.0
    acetonitrile 165.31
    DMF 181.62
    toluene 461.87
    isobutanol 288.44
    1,4-dioxane 732.19
    methyl acetate 289.87
    THF 1381.75
    2-butanone 461.51
    n-pentanol 280.51
    sec-butanol 461.37
    n-hexane 999.84
    ethylene glycol 16.54
    NMP 291.78
    cyclohexane 1002.96
    DMSO 181.37
    n-butyl acetate 1413.8
    n-octanol 552.83
    chloroform 790.52
    n-propyl acetate 351.16
    acetic acid 83.62
    dichloromethane 524.34
    cyclohexanone 766.53
    propylene glycol 58.65
    isopropyl acetate 413.84
    DMAc 246.54
    2-ethoxyethanol 170.01
    isopentanol 487.06
    n-heptane 2225.1
    ethyl formate 151.42
    1,2-dichloroethane 394.6
    n-hexanol 1272.4
    2-methoxyethanol 216.19
    isobutyl acetate 337.71
    tetrachloromethane 274.49
    n-pentyl acetate 500.15
    transcutol 825.35
    n-heptanol 549.67
    ethylbenzene 339.56
    MIBK 420.96
    2-propoxyethanol 663.58
    tert-butanol 616.02
    MTBE 1017.16
    2-butoxyethanol 396.98
    propionic acid 131.34
    o-xylene 356.12
    formic acid 7.91
    diethyl ether 783.77
    m-xylene 395.3
    p-xylene 422.79
    chlorobenzene 348.16
    dimethyl carbonate 69.33
    n-octane 517.55
    formamide 12.59
    cyclopentanone 660.14
    2-pentanone 490.2
    anisole 346.09
    cyclopentyl methyl ether 912.0
    gamma-butyrolactone 431.02
    1-methoxy-2-propanol 311.43
    pyridine 483.87
    3-pentanone 380.86
    furfural 289.3
    n-dodecane 291.21
    diethylene glycol 178.47
    diisopropyl ether 528.73
    tert-amyl alcohol 729.49
    acetylacetone 320.37
    n-hexadecane 328.14
    acetophenone 246.6
    methyl propionate 258.72
    isopentyl acetate 1254.42
    trichloroethylene 541.86
    n-nonanol 516.97
    cyclohexanol 569.9
    benzyl alcohol 166.29
    2-ethylhexanol 1435.88
    isooctanol 501.15
    dipropyl ether 1945.88
    1,2-dichlorobenzene 320.69
    ethyl lactate 120.91
    propylene carbonate 330.9
    n-methylformamide 63.36
    2-pentanol 459.18
    n-pentane 633.31
    1-propoxy-2-propanol 944.64
    1-methoxy-2-propyl acetate 641.07
    2-(2-methoxypropoxy) propanol 437.24
    mesitylene 344.14
    ε-caprolactone 607.25
    p-cymene 639.34
    epichlorohydrin 526.86
    1,1,1-trichloroethane 683.46
    2-aminoethanol 55.0
    morpholine-4-carbaldehyde 335.7
    sulfolane 473.32
    2,2,4-trimethylpentane 357.41
    2-methyltetrahydrofuran 1310.83
    n-hexyl acetate 742.5
    isooctane 350.38
    2-(2-butoxyethoxy)ethanol 507.4
    sec-butyl acetate 346.16
    tert-butyl acetate 547.27
    decalin 478.84
    glycerin 56.76
    diglyme 734.25
    acrylic acid 71.87
    isopropyl myristate 448.88
    n-butyric acid 328.45
    acetyl acetate 215.76
    di(2-ethylhexyl) phthalate 239.55
    ethyl propionate 324.19
    nitromethane 113.99
    1,2-diethoxyethane 812.92
    benzonitrile 273.82
    trioctyl phosphate 254.51
    1-bromopropane 776.03
    gamma-valerolactone 531.96
    n-decanol 411.43
    triethyl phosphate 340.58
    4-methyl-2-pentanol 391.06
    propionitrile 306.32
    vinylene carbonate 210.59
    1,1,2-trichlorotrifluoroethane 246.44
    DMS 240.27
    cumene 288.92
    2-octanol 457.13
    2-hexanone 487.78
    octyl acetate 461.6
    limonene 1223.36
    1,2-dimethoxyethane 549.47
    ethyl orthosilicate 387.19
    tributyl phosphate 289.52
    diacetone alcohol 397.75
    N,N-dimethylaniline 291.43
    acrylonitrile 193.41
    aniline 269.29
    1,3-propanediol 112.0
    bromobenzene 452.16
    dibromomethane 581.23
    1,1,2,2-tetrachloroethane 608.99
    2-methyl-cyclohexyl acetate 692.12
    tetrabutyl urea 353.83
    diisobutyl methanol 860.21
    2-phenylethanol 407.61
    styrene 320.65
    dioctyl adipate 420.42
    dimethyl sulfate 89.03
    ethyl butyrate 854.25
    methyl lactate 96.22
    butyl lactate 300.6
    diethyl carbonate 436.17
    propanediol butyl ether 277.6
    triethyl orthoformate 701.41
    p-tert-butyltoluene 653.97
    methyl 4-tert-butylbenzoate 395.33
    morpholine 756.1
    tert-butylamine 682.53
    n-dodecanol 363.8
    dimethoxymethane 245.51
    ethylene carbonate 221.23
    cyrene 216.08
    2-ethoxyethyl acetate 378.14
    2-ethylhexyl acetate 1208.52
    1,2,4-trichlorobenzene 347.76
    4-methylpyridine 553.97
    dibutyl ether 1239.31
    2,6-dimethyl-4-heptanol 860.21
    DEF 390.26
    dimethyl isosorbide 675.32
    tetrachloroethylene 341.57
    eugenol 276.96
    triacetin 368.94
    span 80 502.38
    1,4-butanediol 45.53
    1,1-dichloroethane 541.21
    2-methyl-1-pentanol 358.7
    methyl formate 49.33
    2-methyl-1-butanol 439.63
    n-decane 487.6
    butyronitrile 476.88
    3,7-dimethyl-1-octanol 723.29
    1-chlorooctane 730.4
    1-chlorotetradecane 345.21
    n-nonane 569.02
    undecane 359.9
    tert-butylcyclohexane 519.37
    cyclooctane 577.45
    cyclopentanol 441.61
    tetrahydropyran 1368.51
    tert-amyl methyl ether 877.05
    2,5,8-trioxanonane 540.58
    1-hexene 1132.14
    2-isopropoxyethanol 217.78
    2,2,2-trifluoroethanol 22.54
    methyl butyrate 396.83

    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