3,7-Dimethyloctanenitrile

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  • Identifiers

    CAS number
    40188-41-8

    Molecular formula
    C10H19N

    SMILES
    CC(C)CCCC(C)CC#N

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Citrus 67.96%
    Green 60.87%
    Floral 53.52%
    Aldehydic 51.54%
    Fresh 48.52%
    Fatty 45.78%
    Waxy 45.09%
    Lemon 42.95%
    Metallic 39.86%
    Fruity 37.66%

     

    Flavor
    Delicate 20.53%
    Glue 19.72%
    Yeasty 19.7%
    Bloody 19.61%
    Leathery 19.53%
    Skunky 19.27%
    Cedarleaf 19.14%
    Thymol 19.04%
    Oriental 18.98%
    Nitrile 18.97%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.8 (neutral)

    Molecular weight
    153.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    219°C

    Flash point

    • 87.95 ˚C est.

  • Synonyms

    • 3,7-Dimethyloctanenitrile
    • 40188-41-8
    • Octanenitrile, 3,7-dimethyl-
    • DTXSID7052076
    • EC 403-620-3
    • aldehydic nitrile
    • 3,7-Dimethyl Octane nitrile
    • SCHEMBL237750
    • DTXCID2030643
    • SAPMLSXAXRULJB-UHFFFAOYSA-N
    • NS00009107
    • 403-620-3
    • 609-792-8

  • Applications

    3,7-Dimethyloctanenitrile (CAS 40188-41-8) is primarily used as an intermediate in the synthesis of branched aliphatic nitrile compounds. In the fragrance and cosmetics sectors, it is often evaluated as a precursor or minor odor-bearing ingredient for developing or stabilizing scent profiles. It may also serve as a component in coatings and inks where specialty nitrile intermediates are required, and in research and development as a versatile nitrile-building block for new fragrance-related or polymeric derivatives, with usage governed by local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2278.0
    methanol 2139.9
    isopropanol 2084.22
    water 0.44
    ethyl acetate 1914.65
    n-propanol 1859.3
    acetone 3412.06
    n-butanol 1860.7
    acetonitrile 1883.66
    DMF 1846.51
    toluene 823.11
    isobutanol 1319.21
    1,4-dioxane 2839.0
    methyl acetate 1366.58
    THF 5032.46
    2-butanone 1987.31
    n-pentanol 1005.41
    sec-butanol 1347.93
    n-hexane 840.21
    ethylene glycol 286.08
    NMP 1576.99
    cyclohexane 1609.06
    DMSO 2279.68
    n-butyl acetate 2424.33
    n-octanol 638.97
    chloroform 3671.37
    n-propyl acetate 1195.41
    acetic acid 1543.47
    dichloromethane 2665.48
    cyclohexanone 3844.83
    propylene glycol 546.84
    isopropyl acetate 1178.42
    DMAc 915.16
    2-ethoxyethanol 812.43
    isopentanol 1281.69
    n-heptane 914.32
    ethyl formate 1119.48
    1,2-dichloroethane 1795.6
    n-hexanol 2214.45
    2-methoxyethanol 1549.24
    isobutyl acetate 754.0
    tetrachloromethane 917.54
    n-pentyl acetate 946.01
    transcutol 2846.98
    n-heptanol 708.79
    ethylbenzene 396.84
    MIBK 967.17
    2-propoxyethanol 1813.79
    tert-butanol 1988.25
    MTBE 1660.67
    2-butoxyethanol 850.0
    propionic acid 1317.57
    o-xylene 419.79
    formic acid 322.61
    diethyl ether 2147.19
    m-xylene 511.93
    p-xylene 571.15
    chlorobenzene 1156.11
    dimethyl carbonate 335.09
    n-octane 205.63
    formamide 420.2
    cyclopentanone 3299.92
    2-pentanone 2081.8
    anisole 657.93
    cyclopentyl methyl ether 2205.1
    gamma-butyrolactone 2927.48
    1-methoxy-2-propanol 1282.36
    pyridine 2099.75
    3-pentanone 1196.29
    furfural 1904.43
    n-dodecane 97.14
    diethylene glycol 864.23
    diisopropyl ether 721.33
    tert-amyl alcohol 1183.67
    acetylacetone 1766.87
    n-hexadecane 117.83
    acetophenone 595.28
    methyl propionate 1058.26
    isopentyl acetate 1755.36
    trichloroethylene 2864.98
    n-nonanol 514.74
    cyclohexanol 2026.81
    benzyl alcohol 475.21
    2-ethylhexanol 1254.18
    isooctanol 518.14
    dipropyl ether 2016.93
    1,2-dichlorobenzene 910.17
    ethyl lactate 380.72
    propylene carbonate 1619.1
    n-methylformamide 1049.8
    2-pentanol 1269.19
    n-pentane 633.96
    1-propoxy-2-propanol 1754.93
    1-methoxy-2-propyl acetate 1341.27
    2-(2-methoxypropoxy) propanol 587.77
    mesitylene 366.3
    ε-caprolactone 2192.89
    p-cymene 412.46
    epichlorohydrin 2241.81
    1,1,1-trichloroethane 2180.2
    2-aminoethanol 634.49
    morpholine-4-carbaldehyde 1488.41
    sulfolane 2702.05
    2,2,4-trimethylpentane 156.9
    2-methyltetrahydrofuran 3292.86
    n-hexyl acetate 1206.86
    isooctane 167.44
    2-(2-butoxyethoxy)ethanol 915.31
    sec-butyl acetate 715.55
    tert-butyl acetate 1205.98
    decalin 302.17
    glycerin 521.72
    diglyme 1784.84
    acrylic acid 955.9
    isopropyl myristate 468.07
    n-butyric acid 2279.07
    acetyl acetate 1080.03
    di(2-ethylhexyl) phthalate 329.8
    ethyl propionate 807.67
    nitromethane 2137.4
    1,2-diethoxyethane 1418.2
    benzonitrile 1001.0
    trioctyl phosphate 297.19
    1-bromopropane 1626.91
    gamma-valerolactone 3088.6
    n-decanol 364.78
    triethyl phosphate 417.82
    4-methyl-2-pentanol 578.57
    propionitrile 1582.22
    vinylene carbonate 1309.83
    1,1,2-trichlorotrifluoroethane 1507.97
    DMS 605.64
    cumene 251.15
    2-octanol 494.36
    2-hexanone 1384.98
    octyl acetate 562.33
    limonene 884.47
    1,2-dimethoxyethane 1686.08
    ethyl orthosilicate 440.95
    tributyl phosphate 378.45
    diacetone alcohol 993.19
    N,N-dimethylaniline 373.25
    acrylonitrile 1377.27
    aniline 843.54
    1,3-propanediol 979.88
    bromobenzene 1232.66
    dibromomethane 2153.85
    1,1,2,2-tetrachloroethane 2437.39
    2-methyl-cyclohexyl acetate 889.49
    tetrabutyl urea 443.73
    diisobutyl methanol 702.38
    2-phenylethanol 716.43
    styrene 522.01
    dioctyl adipate 593.75
    dimethyl sulfate 489.59
    ethyl butyrate 1423.6
    methyl lactate 430.47
    butyl lactate 642.24
    diethyl carbonate 743.15
    propanediol butyl ether 711.67
    triethyl orthoformate 865.49
    p-tert-butyltoluene 417.2
    methyl 4-tert-butylbenzoate 554.73
    morpholine 3173.67
    tert-butylamine 1489.95
    n-dodecanol 281.48
    dimethoxymethane 1146.07
    ethylene carbonate 1244.68
    cyrene 498.11
    2-ethoxyethyl acetate 936.14
    2-ethylhexyl acetate 1432.27
    1,2,4-trichlorobenzene 967.08
    4-methylpyridine 1747.63
    dibutyl ether 1188.19
    2,6-dimethyl-4-heptanol 702.38
    DEF 1303.49
    dimethyl isosorbide 1090.17
    tetrachloroethylene 1741.98
    eugenol 483.06
    triacetin 835.45
    span 80 742.33
    1,4-butanediol 357.96
    1,1-dichloroethane 2275.8
    2-methyl-1-pentanol 657.54
    methyl formate 747.02
    2-methyl-1-butanol 1039.16
    n-decane 206.3
    butyronitrile 2126.13
    3,7-dimethyl-1-octanol 596.03
    1-chlorooctane 586.74
    1-chlorotetradecane 210.66
    n-nonane 247.41
    undecane 133.06
    tert-butylcyclohexane 256.57
    cyclooctane 456.38
    cyclopentanol 2025.12
    tetrahydropyran 4404.12
    tert-amyl methyl ether 933.28
    2,5,8-trioxanonane 1062.9
    1-hexene 1502.24
    2-isopropoxyethanol 607.6
    2,2,2-trifluoroethanol 408.0
    methyl butyrate 1216.57

    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