Heptane, 2,5,5-trimethyl-

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  • Identifiers

    CAS number
    1189-99-7

    Molecular formula
    C10H22

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 44.04%
    Herbal 41.0%
    Fresh 40.79%
    Camphoreous 34.83%
    Pine 34.14%
    Citrus 31.08%
    Terpenic 29.82%
    Sweet 28.3%
    Green 28.25%
    Spicy 27.17%

     

    Flavor
    Alkane 34.31%
    Gasoline 26.66%
    Woody 22.73%
    Rotten 20.42%
    Leathery 20.03%
    Delicate 19.97%
    Yeasty 19.92%
    Bloody 19.83%
    Glue 19.69%
    Skunky 19.57%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    9.98 (weak base)

    Molecular weight
    142.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    154°C

    Flash point

    • 35.52 ˚C est.

  • Synonyms

    • Heptane, 2,5,5-trimethyl-
    • 1189-99-7
    • DTXSID50152260
    • RefChem:1086435
    • DTXCID1074751
    • 2,5,5-TRIMETHYLHEPTANE
    • 2,5,5-Trimethylheptane.
    • 2,5,5-trimethyl-heptane
    • SCHEMBL598505
    • SCHEMBL1444908
    • SCHEMBL1782229
    • SCHEMBL4689492
    • SCHEMBL5984891
    • SCHEMBL7941202
    • SCHEMBL27894945
    • SCHEMBL28293331
    • LMFA11000602
    • DB-239537
    • NS00096220
    • Q5639797
    • 1189-99-7

  • Applications

    Chemical name: Heptane, 2,5,5-trimethyl-; CAS number: 1189-99-7 is a branched, non-polar hydrocarbon used primarily as a nonpolar solvent and diluent in industrial manufacturing. It is commonly employed as a solvent in coatings, paints, varnishes, inks, and adhesives; as a degreasing and cleaning solvent for metal parts and equipment; as a processing solvent and diluent in polymer and plastics formulations; and as a nonpolar solvent in analytical laboratories for sample preparation and method development; it may also appear in certain cleaning products subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 106.96
    methanol 34.51
    isopropanol 173.56
    water 0.03
    ethyl acetate 298.35
    n-propanol 150.3
    acetone 212.91
    n-butanol 218.86
    acetonitrile 98.11
    DMF 140.86
    toluene 321.28
    isobutanol 172.35
    1,4-dioxane 427.85
    methyl acetate 209.43
    THF 881.48
    2-butanone 332.01
    n-pentanol 155.43
    sec-butanol 251.7
    n-hexane 503.66
    ethylene glycol 11.36
    NMP 227.67
    cyclohexane 516.44
    DMSO 124.85
    n-butyl acetate 859.35
    n-octanol 380.18
    chloroform 519.75
    n-propyl acetate 233.75
    acetic acid 50.74
    dichloromethane 328.83
    cyclohexanone 534.5
    propylene glycol 42.88
    isopropyl acetate 304.42
    DMAc 209.68
    2-ethoxyethanol 113.7
    isopentanol 276.05
    n-heptane 1102.19
    ethyl formate 99.32
    1,2-dichloroethane 246.63
    n-hexanol 669.57
    2-methoxyethanol 138.15
    isobutyl acetate 258.67
    tetrachloromethane 165.98
    n-pentyl acetate 335.92
    transcutol 589.72
    n-heptanol 323.46
    ethylbenzene 267.67
    MIBK 321.19
    2-propoxyethanol 425.71
    tert-butanol 381.42
    MTBE 692.37
    2-butoxyethanol 264.35
    propionic acid 85.06
    o-xylene 280.01
    formic acid 5.02
    diethyl ether 409.04
    m-xylene 305.34
    p-xylene 349.97
    chlorobenzene 264.75
    dimethyl carbonate 61.8
    n-octane 306.83
    formamide 9.07
    cyclopentanone 506.59
    2-pentanone 339.8
    anisole 302.2
    cyclopentyl methyl ether 587.09
    gamma-butyrolactone 328.68
    1-methoxy-2-propanol 212.96
    pyridine 333.91
    3-pentanone 275.67
    furfural 229.88
    n-dodecane 211.71
    diethylene glycol 128.46
    diisopropyl ether 348.06
    tert-amyl alcohol 446.05
    acetylacetone 277.0
    n-hexadecane 237.88
    acetophenone 227.85
    methyl propionate 193.01
    isopentyl acetate 869.17
    trichloroethylene 404.2
    n-nonanol 360.61
    cyclohexanol 329.12
    benzyl alcohol 131.94
    2-ethylhexanol 809.1
    isooctanol 319.42
    dipropyl ether 1046.93
    1,2-dichlorobenzene 256.83
    ethyl lactate 102.44
    propylene carbonate 260.65
    n-methylformamide 45.31
    2-pentanol 253.75
    n-pentane 296.72
    1-propoxy-2-propanol 617.36
    1-methoxy-2-propyl acetate 547.57
    2-(2-methoxypropoxy) propanol 408.12
    mesitylene 276.2
    ε-caprolactone 425.13
    p-cymene 487.37
    epichlorohydrin 374.8
    1,1,1-trichloroethane 498.11
    2-aminoethanol 33.9
    morpholine-4-carbaldehyde 247.14
    sulfolane 382.72
    2,2,4-trimethylpentane 239.77
    2-methyltetrahydrofuran 824.16
    n-hexyl acetate 558.84
    isooctane 235.76
    2-(2-butoxyethoxy)ethanol 404.35
    sec-butyl acetate 273.27
    tert-butyl acetate 449.72
    decalin 338.64
    glycerin 41.27
    diglyme 568.33
    acrylic acid 50.36
    isopropyl myristate 413.11
    n-butyric acid 196.57
    acetyl acetate 173.83
    di(2-ethylhexyl) phthalate 229.75
    ethyl propionate 240.7
    nitromethane 80.89
    1,2-diethoxyethane 494.67
    benzonitrile 206.3
    trioctyl phosphate 223.36
    1-bromopropane 421.35
    gamma-valerolactone 406.15
    n-decanol 309.65
    triethyl phosphate 294.94
    4-methyl-2-pentanol 248.75
    propionitrile 182.63
    vinylene carbonate 170.94
    1,1,2-trichlorotrifluoroethane 192.48
    DMS 219.7
    cumene 257.27
    2-octanol 292.77
    2-hexanone 341.48
    octyl acetate 417.98
    limonene 843.84
    1,2-dimethoxyethane 359.91
    ethyl orthosilicate 318.14
    tributyl phosphate 252.2
    diacetone alcohol 328.84
    N,N-dimethylaniline 264.9
    acrylonitrile 127.76
    aniline 185.84
    1,3-propanediol 71.14
    bromobenzene 351.78
    dibromomethane 345.34
    1,1,2,2-tetrachloroethane 447.59
    2-methyl-cyclohexyl acetate 586.1
    tetrabutyl urea 312.43
    diisobutyl methanol 590.59
    2-phenylethanol 316.09
    styrene 247.31
    dioctyl adipate 396.81
    dimethyl sulfate 82.85
    ethyl butyrate 570.07
    methyl lactate 84.3
    butyl lactate 232.78
    diethyl carbonate 315.3
    propanediol butyl ether 222.9
    triethyl orthoformate 492.86
    p-tert-butyltoluene 546.3
    methyl 4-tert-butylbenzoate 384.19
    morpholine 436.71
    tert-butylamine 389.76
    n-dodecanol 285.55
    dimethoxymethane 174.3
    ethylene carbonate 166.21
    cyrene 199.15
    2-ethoxyethyl acetate 287.89
    2-ethylhexyl acetate 840.24
    1,2,4-trichlorobenzene 302.08
    4-methylpyridine 390.06
    dibutyl ether 767.68
    2,6-dimethyl-4-heptanol 590.59
    DEF 251.73
    dimethyl isosorbide 648.14
    tetrachloroethylene 238.27
    eugenol 247.35
    triacetin 352.0
    span 80 412.29
    1,4-butanediol 31.42
    1,1-dichloroethane 372.39
    2-methyl-1-pentanol 211.28
    methyl formate 37.16
    2-methyl-1-butanol 245.86
    n-decane 317.05
    butyronitrile 261.54
    3,7-dimethyl-1-octanol 512.07
    1-chlorooctane 505.41
    1-chlorotetradecane 276.63
    n-nonane 353.02
    undecane 247.8
    tert-butylcyclohexane 373.52
    cyclooctane 339.94
    cyclopentanol 273.39
    tetrahydropyran 763.63
    tert-amyl methyl ether 608.33
    2,5,8-trioxanonane 451.58
    1-hexene 587.59
    2-isopropoxyethanol 146.84
    2,2,2-trifluoroethanol 16.69
    methyl butyrate 279.06

    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