2,5-Dimethylheptane

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  • Identifiers

    CAS number
    2216-30-0

    Molecular formula
    C9H20

    SMILES
    CCC(C)CCC(C)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fresh 41.52%
    Herbal 39.89%
    Sweet 37.26%
    Gassy 34.87%
    Citrus 34.64%
    Woody 28.61%
    Pine 26.8%
    Ethereal 25.83%
    Spicy 25.44%
    Terpenic 24.87%

     

    Flavor
    Alkane 37.26%
    Gasoline 28.32%
    Fresh 22.38%
    Ammonia 21.96%
    Delicate 21.76%
    Leathery 21.38%
    Citrus 21.34%
    Yeasty 21.01%
    Fishy 20.99%
    Glue 20.98%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    9.88 (weak base)

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    135°C

    Flash point

    • 27.31 ˚C est.

  • Synonyms

    • 2,5-DIMETHYLHEPTANE
    • 2216-30-0
    • HQZHQNKZOYIKQC-UHFFFAOYSA-
    • DTXSID70862874
    • 3,6Dimethylheptane
    • Heptane, 2,5dimethyl
    • RefChem:444580
    • DTXCID90811581
    • 621-914-1
    • InChI=1/C9H20/c1-5-9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3
    • Heptane, 2,5-dimethyl-
    • 2,5-dimethyl-heptane
    • MFCD00048662
    • 2,5-DIMETHYL HEPTANE
    • 3,6-Dimethylheptane
    • SCHEMBL108583
    • SCHEMBL231249
    • SCHEMBL1973259
    • SCHEMBL3158259
    • SCHEMBL3884688
    • SCHEMBL4618365
    • SCHEMBL4618398
    • SCHEMBL4620140
    • SCHEMBL4620853
    • SCHEMBL5661656
    • SCHEMBL5683293
    • SCHEMBL8345858
    • SCHEMBL12475402
    • SCHEMBL21410282
    • LMFA11000603
    • D1205
    • NS00122039
    • T70586
    • Q2813793
    • 2216-30-0

  • Applications

    2,5-Dimethylheptane (CAS 2216-30-0) is a branched C9 alkane used primarily as a nonpolar solvent and diluent in industrial formulations; it can serve as a processing solvent or diluent in plastics and polymer manufacturing, and in coating, paint, and adhesive systems; it may be blended into gasoline to influence volatility and distillation characteristics; it is also used as a reference material or calibration standard for analytical methods such as gas chromatography, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 227.31
    methanol 62.24
    isopropanol 346.89
    water 0.01
    ethyl acetate 481.99
    n-propanol 299.39
    acetone 344.61
    n-butanol 462.9
    acetonitrile 186.59
    DMF 170.68
    toluene 511.44
    isobutanol 306.62
    1,4-dioxane 786.74
    methyl acetate 300.61
    THF 1702.96
    2-butanone 496.35
    n-pentanol 322.74
    sec-butanol 480.7
    n-hexane 1057.02
    ethylene glycol 14.85
    NMP 260.75
    cyclohexane 1095.25
    DMSO 214.63
    n-butyl acetate 1685.37
    n-octanol 507.17
    chloroform 953.72
    n-propyl acetate 405.33
    acetic acid 93.52
    dichloromethane 665.2
    cyclohexanone 831.02
    propylene glycol 57.01
    isopropyl acetate 420.54
    DMAc 203.66
    2-ethoxyethanol 180.52
    isopentanol 543.61
    n-heptane 2319.07
    ethyl formate 169.73
    1,2-dichloroethane 484.59
    n-hexanol 1306.7
    2-methoxyethanol 215.29
    isobutyl acetate 348.84
    tetrachloromethane 290.82
    n-pentyl acetate 504.97
    transcutol 888.25
    n-heptanol 525.82
    ethylbenzene 336.79
    MIBK 428.48
    2-propoxyethanol 684.2
    tert-butanol 690.11
    MTBE 1081.01
    2-butoxyethanol 397.01
    propionic acid 139.38
    o-xylene 337.42
    formic acid 6.79
    diethyl ether 814.15
    m-xylene 380.45
    p-xylene 415.14
    chlorobenzene 387.96
    dimethyl carbonate 55.7
    n-octane 509.14
    formamide 11.96
    cyclopentanone 742.3
    2-pentanone 543.2
    anisole 340.44
    cyclopentyl methyl ether 926.57
    gamma-butyrolactone 466.97
    1-methoxy-2-propanol 311.5
    pyridine 601.49
    3-pentanone 376.06
    furfural 325.46
    n-dodecane 262.5
    diethylene glycol 174.86
    diisopropyl ether 470.36
    tert-amyl alcohol 743.57
    acetylacetone 362.9
    n-hexadecane 295.92
    acetophenone 243.56
    methyl propionate 246.06
    isopentyl acetate 1389.1
    trichloroethylene 660.64
    n-nonanol 478.3
    cyclohexanol 589.25
    benzyl alcohol 169.92
    2-ethylhexanol 1457.23
    isooctanol 486.67
    dipropyl ether 2171.42
    1,2-dichlorobenzene 321.12
    ethyl lactate 113.97
    propylene carbonate 355.97
    n-methylformamide 57.78
    2-pentanol 481.47
    n-pentane 646.5
    1-propoxy-2-propanol 988.04
    1-methoxy-2-propyl acetate 665.86
    2-(2-methoxypropoxy) propanol 393.88
    mesitylene 302.14
    ε-caprolactone 634.17
    p-cymene 610.71
    epichlorohydrin 640.0
    1,1,1-trichloroethane 789.39
    2-aminoethanol 51.69
    morpholine-4-carbaldehyde 302.75
    sulfolane 491.74
    2,2,4-trimethylpentane 326.98
    2-methyltetrahydrofuran 1551.13
    n-hexyl acetate 709.27
    isooctane 312.88
    2-(2-butoxyethoxy)ethanol 490.01
    sec-butyl acetate 356.35
    tert-butyl acetate 527.49
    decalin 462.3
    glycerin 52.0
    diglyme 773.03
    acrylic acid 72.04
    isopropyl myristate 409.57
    n-butyric acid 368.71
    acetyl acetate 231.77
    di(2-ethylhexyl) phthalate 215.37
    ethyl propionate 332.71
    nitromethane 123.08
    1,2-diethoxyethane 926.84
    benzonitrile 306.61
    trioctyl phosphate 222.82
    1-bromopropane 915.65
    gamma-valerolactone 563.46
    n-decanol 380.06
    triethyl phosphate 331.06
    4-methyl-2-pentanol 376.96
    propionitrile 327.05
    vinylene carbonate 217.97
    1,1,2-trichlorotrifluoroethane 254.84
    DMS 219.51
    cumene 263.72
    2-octanol 423.68
    2-hexanone 580.31
    octyl acetate 427.56
    limonene 1226.51
    1,2-dimethoxyethane 607.54
    ethyl orthosilicate 374.23
    tributyl phosphate 265.87
    diacetone alcohol 416.27
    N,N-dimethylaniline 254.71
    acrylonitrile 205.79
    aniline 290.25
    1,3-propanediol 113.41
    bromobenzene 511.46
    dibromomethane 723.6
    1,1,2,2-tetrachloroethane 710.06
    2-methyl-cyclohexyl acetate 653.91
    tetrabutyl urea 320.37
    diisobutyl methanol 864.12
    2-phenylethanol 409.84
    styrene 331.41
    dioctyl adipate 404.45
    dimethyl sulfate 72.28
    ethyl butyrate 983.26
    methyl lactate 83.17
    butyl lactate 295.85
    diethyl carbonate 455.34
    propanediol butyl ether 260.63
    triethyl orthoformate 735.74
    p-tert-butyltoluene 626.66
    methyl 4-tert-butylbenzoate 334.19
    morpholine 836.1
    tert-butylamine 754.74
    n-dodecanol 328.48
    dimethoxymethane 227.67
    ethylene carbonate 232.92
    cyrene 198.06
    2-ethoxyethyl acetate 379.62
    2-ethylhexyl acetate 1255.16
    1,2,4-trichlorobenzene 352.54
    4-methylpyridine 643.63
    dibutyl ether 1310.24
    2,6-dimethyl-4-heptanol 864.12
    DEF 382.02
    dimethyl isosorbide 653.57
    tetrachloroethylene 389.37
    eugenol 247.09
    triacetin 331.28
    span 80 481.54
    1,4-butanediol 46.77
    1,1-dichloroethane 677.47
    2-methyl-1-pentanol 391.91
    methyl formate 46.43
    2-methyl-1-butanol 453.68
    n-decane 454.2
    butyronitrile 545.41
    3,7-dimethyl-1-octanol 669.46
    1-chlorooctane 716.31
    1-chlorotetradecane 311.54
    n-nonane 534.3
    undecane 330.21
    tert-butylcyclohexane 469.06
    cyclooctane 570.24
    cyclopentanol 478.12
    tetrahydropyran 1589.22
    tert-amyl methyl ether 836.47
    2,5,8-trioxanonane 548.86
    1-hexene 1282.31
    2-isopropoxyethanol 217.65
    2,2,2-trifluoroethanol 20.6
    methyl butyrate 433.06

    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