3-Methyldodecanonitrile

Overview IFRA Request a quote

  • Identifiers

    CAS number
    85351-07-1

    Molecular formula
    C13H25N

    SMILES
    CCCCCCCCCC(C)CC#N

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Citrus 64.73%
    Green 60.25%
    Fresh 55.83%
    Waxy 53.57%
    Fatty 51.03%
    Floral 45.75%
    Aldehydic 45.19%
    Fruity 44.86%
    Metallic 40.28%
    Orange 39.29%

     

    Flavor
    Bland 23.17%
    Delicate 21.02%
    Slightly waxy 19.8%
    Diterpene 19.2%
    Skunky 19.12%
    Terpentine 19.0%
    Oriental 18.95%
    Low 18.87%
    Leathery 18.82%
    Mild 18.77%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    7.51 (neutral)

    Molecular weight
    195.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    274°C

    Flash point

    • 118.16 ˚C est.

  • Synonyms

    • 3-Methyldodecanonitrile
    • 85351-07-1
    • 3-methyldodecanenitrile
    • Dodecanenitrile, 3-methyl-
    • 3-Methyl dodecanonitrile
    • Dodecanenitrile,3-methyl-
    • EINECS 286-729-7
    • DTXSID6052580
    • orange nitrile
    • SCHEMBL972607
    • DTXCID3031153
    • ZKCZXPOYIUVRIV-UHFFFAOYSA-N
    • AKOS006274424
    • NS00012887
    • 286-729-7

  • Applications

    3-Methyldodecanonitrile (CAS 85351-07-1) is primarily used as an organic synthesis intermediate and a platform for developing routes to amines, amides, and other nitrile derivatives; it also serves as a building block for nitrile-containing compounds in specialty materials and polymers; in the pharmaceutical and agrochemical sectors, it is commonly evaluated as an intermediate for the synthesis of APIs and active ingredients; in fragrance and personal care, it may be used as an intermediate for aroma chemicals and fragrance components; and it may be evaluated for additional chemical synthesis applications in industrial chemistry, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6279.81
    methanol 4909.01
    isopropanol 6517.15
    water 0.06
    ethyl acetate 10480.78
    n-propanol 5874.63
    acetone 19919.65
    n-butanol 5411.82
    acetonitrile 7910.1
    DMF 8641.32
    toluene 3421.19
    isobutanol 4517.38
    1,4-dioxane 10182.83
    methyl acetate 6444.65
    THF 19440.78
    2-butanone 11370.92
    n-pentanol 3275.86
    sec-butanol 4778.14
    n-hexane 3874.23
    ethylene glycol 396.51
    NMP 5878.2
    cyclohexane 7732.04
    DMSO 11244.85
    n-butyl acetate 8719.12
    n-octanol 1559.42
    chloroform 12325.19
    n-propyl acetate 6598.62
    acetic acid 3406.06
    dichloromethane 11561.18
    cyclohexanone 19533.43
    propylene glycol 870.48
    isopropyl acetate 6167.99
    DMAc 4367.55
    2-ethoxyethanol 2977.24
    isopentanol 4368.58
    n-heptane 2741.0
    ethyl formate 4299.99
    1,2-dichloroethane 10236.38
    n-hexanol 4664.86
    2-methoxyethanol 5189.82
    isobutyl acetate 3278.07
    tetrachloromethane 3280.68
    n-pentyl acetate 4306.04
    transcutol 8694.74
    n-heptanol 1502.86
    ethylbenzene 1482.94
    MIBK 4845.45
    2-propoxyethanol 4504.46
    tert-butanol 6442.19
    MTBE 8439.03
    2-butoxyethanol 2218.3
    propionic acid 3811.6
    o-xylene 1458.25
    formic acid 453.79
    diethyl ether 12712.68
    m-xylene 1841.44
    p-xylene 1955.92
    chlorobenzene 4458.39
    dimethyl carbonate 1431.68
    n-octane 642.38
    formamide 980.84
    cyclopentanone 16029.0
    2-pentanone 11755.85
    anisole 2313.64
    cyclopentyl methyl ether 10294.7
    gamma-butyrolactone 11962.05
    1-methoxy-2-propanol 4474.8
    pyridine 8860.6
    3-pentanone 7040.64
    furfural 5836.38
    n-dodecane 242.18
    diethylene glycol 1779.28
    diisopropyl ether 3695.11
    tert-amyl alcohol 4073.53
    acetylacetone 8551.96
    n-hexadecane 309.47
    acetophenone 2043.21
    methyl propionate 5933.32
    isopentyl acetate 5912.92
    trichloroethylene 12517.59
    n-nonanol 1258.29
    cyclohexanol 6946.72
    benzyl alcohol 1434.57
    2-ethylhexanol 3085.88
    isooctanol 1254.72
    dipropyl ether 8163.27
    1,2-dichlorobenzene 3329.59
    ethyl lactate 1180.66
    propylene carbonate 5235.11
    n-methylformamide 3892.82
    2-pentanol 4552.96
    n-pentane 2718.05
    1-propoxy-2-propanol 4696.4
    1-methoxy-2-propyl acetate 4414.56
    2-(2-methoxypropoxy) propanol 1298.89
    mesitylene 1262.07
    ε-caprolactone 9439.95
    p-cymene 1056.13
    epichlorohydrin 10113.5
    1,1,1-trichloroethane 10351.66
    2-aminoethanol 1160.4
    morpholine-4-carbaldehyde 4718.06
    sulfolane 10946.98
    2,2,4-trimethylpentane 548.13
    2-methyltetrahydrofuran 14316.43
    n-hexyl acetate 4520.84
    isooctane 549.92
    2-(2-butoxyethoxy)ethanol 2133.82
    sec-butyl acetate 3656.9
    tert-butyl acetate 5794.11
    decalin 1129.14
    glycerin 798.03
    diglyme 5147.74
    acrylic acid 2197.98
    isopropyl myristate 1354.8
    n-butyric acid 7453.33
    acetyl acetate 4671.95
    di(2-ethylhexyl) phthalate 742.25
    ethyl propionate 4557.76
    nitromethane 7951.66
    1,2-diethoxyethane 6221.06
    benzonitrile 3220.99
    trioctyl phosphate 699.64
    1-bromopropane 8937.42
    gamma-valerolactone 12556.32
    n-decanol 825.0
    triethyl phosphate 1260.72
    4-methyl-2-pentanol 1944.21
    propionitrile 6560.65
    vinylene carbonate 3973.26
    1,1,2-trichlorotrifluoroethane 4872.54
    DMS 2047.81
    cumene 816.98
    2-octanol 1256.34
    2-hexanone 6958.85
    octyl acetate 1523.2
    limonene 2451.24
    1,2-dimethoxyethane 7250.75
    ethyl orthosilicate 1348.64
    tributyl phosphate 986.2
    diacetone alcohol 3742.03
    N,N-dimethylaniline 1194.81
    acrylonitrile 5360.8
    aniline 2913.89
    1,3-propanediol 2280.74
    bromobenzene 5231.26
    dibromomethane 9445.35
    1,1,2,2-tetrachloroethane 10776.08
    2-methyl-cyclohexyl acetate 2530.18
    tetrabutyl urea 1187.17
    diisobutyl methanol 1864.15
    2-phenylethanol 1724.13
    styrene 2213.34
    dioctyl adipate 1679.45
    dimethyl sulfate 2089.89
    ethyl butyrate 5609.07
    methyl lactate 1334.63
    butyl lactate 2012.9
    diethyl carbonate 2461.62
    propanediol butyl ether 1598.11
    triethyl orthoformate 3022.14
    p-tert-butyltoluene 1034.02
    methyl 4-tert-butylbenzoate 1492.56
    morpholine 12078.71
    tert-butylamine 4858.21
    n-dodecanol 622.15
    dimethoxymethane 5657.62
    ethylene carbonate 4375.19
    cyrene 1115.55
    2-ethoxyethyl acetate 3862.19
    2-ethylhexyl acetate 4878.23
    1,2,4-trichlorobenzene 3251.67
    4-methylpyridine 7340.39
    dibutyl ether 5102.18
    2,6-dimethyl-4-heptanol 1864.15
    DEF 7319.7
    dimethyl isosorbide 2585.55
    tetrachloroethylene 7270.66
    eugenol 1170.54
    triacetin 2519.07
    span 80 1524.31
    1,4-butanediol 806.92
    1,1-dichloroethane 11189.62
    2-methyl-1-pentanol 2345.47
    methyl formate 2557.53
    2-methyl-1-butanol 3611.79
    n-decane 596.97
    butyronitrile 8048.15
    3,7-dimethyl-1-octanol 1547.66
    1-chlorooctane 1897.75
    1-chlorotetradecane 575.4
    n-nonane 754.8
    undecane 348.75
    tert-butylcyclohexane 833.29
    cyclooctane 1883.35
    cyclopentanol 6738.84
    tetrahydropyran 20513.01
    tert-amyl methyl ether 4418.32
    2,5,8-trioxanonane 2612.53
    1-hexene 7205.09
    2-isopropoxyethanol 2199.79
    2,2,2-trifluoroethanol 889.67
    methyl butyrate 6688.98

    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