Citronellyl nitrile, (+/-)-

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  • Identifiers

    CAS number
    51566-62-2

    Molecular formula
    C10H17N

    SMILES
    CC(CCC=C(C)C)CC#N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Citrus 78.73%
    Floral 73.69%
    Green 64.71%
    Fruity 63.38%
    Fresh 61.57%
    Aldehydic 57.67%
    Waxy 57.08%
    Lemon 55.13%
    Sweet 46.1%
    Rose 44.52%

     

    Flavor
    Woody 30.06%
    Herbal 29.72%
    Wood 24.76%
    Citrus 23.07%
    Diterpene 22.2%
    Oriental 22.01%
    Low 21.72%
    Delicate 21.51%
    Spice 21.34%
    Balsam 21.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.43 (weak base)

    Molecular weight
    151.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    224°C

    Flash point

    • 90.9 ˚C est.

  • Synonyms

    • Citronellyl nitrile
    • 51566-62-2
    • 3,7-Dimethyloct-6-enenitrile
    • citronellylnitrile
    • 6-OCTENENITRILE, 3,7-DIMETHYL-
    • 3,7-Dimethyl-6-octene-1-nitrile
    • EINECS 257-288-8
    • AGRUNITRILE
    • GP9AT16H16
    • Citronellyl nitrile, (+/-)-
    • 3,7-dimethyl-6-octenonitrile
    • DTXSID7052155
    • EC 257-288-8
    • Citronellnitril
    • UNII-GP9AT16H16
    • SCHEMBL114337
    • DTXCID2030724
    • MFCD00072204
    • AKOS006241775
    • FC32112
    • CS-0210689
    • NS00007057
    • F71265
    • 257-288-8

  • Applications

    Citronellyl nitrile, (+/-)- (CAS 51566-62-2) is primarily used as a fragrance intermediate and building block in perfumery, enabling synthesis of citronellol-derived aroma compounds and related esters or nitriles. It is also evaluated for use in cosmetics and personal care formulations as a component or precursor for aroma ingredients. In household products, it can serve as a fragrance constituent in cleaners and air fresheners. In industrial manufacturing, it functions as a specialty chemical intermediate for the preparation of aroma chemicals and functionalized monomers. It may also find use in coatings and inks as a fragrance additive or precursor. The material is typically used under controlled formulation and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 885.3
    methanol 1032.37
    isopropanol 722.63
    water 1.25
    ethyl acetate 716.42
    n-propanol 693.62
    acetone 1225.15
    n-butanol 668.81
    acetonitrile 834.65
    DMF 1048.24
    toluene 429.04
    isobutanol 492.34
    1,4-dioxane 1333.97
    methyl acetate 585.03
    THF 1830.59
    2-butanone 822.89
    n-pentanol 408.61
    sec-butanol 538.87
    n-hexane 276.91
    ethylene glycol 194.66
    NMP 844.63
    cyclohexane 569.89
    DMSO 1028.41
    n-butyl acetate 807.5
    n-octanol 321.08
    chloroform 1987.66
    n-propyl acetate 453.79
    acetic acid 810.3
    dichloromethane 1257.03
    cyclohexanone 1303.7
    propylene glycol 350.17
    isopropyl acetate 431.7
    DMAc 702.51
    2-ethoxyethanol 402.89
    isopentanol 474.34
    n-heptane 299.3
    ethyl formate 438.48
    1,2-dichloroethane 692.49
    n-hexanol 850.72
    2-methoxyethanol 697.84
    isobutyl acetate 302.48
    tetrachloromethane 446.44
    n-pentyl acetate 377.01
    transcutol 1587.99
    n-heptanol 310.3
    ethylbenzene 198.72
    MIBK 350.82
    2-propoxyethanol 768.77
    tert-butanol 781.53
    MTBE 621.58
    2-butoxyethanol 401.39
    propionic acid 609.49
    o-xylene 228.61
    formic acid 210.46
    diethyl ether 772.17
    m-xylene 261.64
    p-xylene 277.01
    chlorobenzene 557.33
    dimethyl carbonate 199.89
    n-octane 76.9
    formamide 265.53
    cyclopentanone 1224.72
    2-pentanone 698.11
    anisole 370.75
    cyclopentyl methyl ether 792.35
    gamma-butyrolactone 1124.8
    1-methoxy-2-propanol 590.14
    pyridine 1032.3
    3-pentanone 499.18
    furfural 885.88
    n-dodecane 49.06
    diethylene glycol 490.85
    diisopropyl ether 250.77
    tert-amyl alcohol 504.84
    acetylacetone 680.29
    n-hexadecane 56.62
    acetophenone 328.05
    methyl propionate 446.93
    isopentyl acetate 600.87
    trichloroethylene 1284.44
    n-nonanol 268.42
    cyclohexanol 753.64
    benzyl alcohol 288.18
    2-ethylhexanol 446.3
    isooctanol 221.04
    dipropyl ether 663.85
    1,2-dichlorobenzene 429.08
    ethyl lactate 209.08
    propylene carbonate 667.47
    n-methylformamide 467.65
    2-pentanol 472.87
    n-pentane 236.27
    1-propoxy-2-propanol 670.65
    1-methoxy-2-propyl acetate 548.94
    2-(2-methoxypropoxy) propanol 373.89
    mesitylene 178.02
    ε-caprolactone 836.88
    p-cymene 189.63
    epichlorohydrin 874.43
    1,1,1-trichloroethane 933.66
    2-aminoethanol 366.96
    morpholine-4-carbaldehyde 789.41
    sulfolane 1062.78
    2,2,4-trimethylpentane 71.5
    2-methyltetrahydrofuran 1260.61
    n-hexyl acetate 537.86
    isooctane 63.15
    2-(2-butoxyethoxy)ethanol 529.57
    sec-butyl acetate 292.13
    tert-butyl acetate 463.07
    decalin 120.08
    glycerin 330.95
    diglyme 982.5
    acrylic acid 502.58
    isopropyl myristate 229.61
    n-butyric acid 903.3
    acetyl acetate 503.6
    di(2-ethylhexyl) phthalate 194.39
    ethyl propionate 332.27
    nitromethane 1037.52
    1,2-diethoxyethane 637.31
    benzonitrile 510.69
    trioctyl phosphate 152.42
    1-bromopropane 614.66
    gamma-valerolactone 1185.84
    n-decanol 194.81
    triethyl phosphate 205.86
    4-methyl-2-pentanol 226.27
    propionitrile 641.16
    vinylene carbonate 599.7
    1,1,2-trichlorotrifluoroethane 778.73
    DMS 366.73
    cumene 131.26
    2-octanol 218.87
    2-hexanone 499.3
    octyl acetate 287.71
    limonene 356.45
    1,2-dimethoxyethane 741.36
    ethyl orthosilicate 207.85
    tributyl phosphate 186.53
    diacetone alcohol 434.98
    N,N-dimethylaniline 231.28
    acrylonitrile 603.05
    aniline 447.9
    1,3-propanediol 432.97
    bromobenzene 584.07
    dibromomethane 938.92
    1,1,2,2-tetrachloroethane 1150.32
    2-methyl-cyclohexyl acetate 376.81
    tetrabutyl urea 231.01
    diisobutyl methanol 258.02
    2-phenylethanol 364.87
    styrene 267.16
    dioctyl adipate 309.67
    dimethyl sulfate 287.92
    ethyl butyrate 519.5
    methyl lactate 261.28
    butyl lactate 296.76
    diethyl carbonate 318.51
    propanediol butyl ether 428.42
    triethyl orthoformate 363.16
    p-tert-butyltoluene 189.85
    methyl 4-tert-butylbenzoate 324.57
    morpholine 1422.72
    tert-butylamine 580.29
    n-dodecanol 152.24
    dimethoxymethane 533.27
    ethylene carbonate 517.28
    cyrene 317.76
    2-ethoxyethyl acetate 445.73
    2-ethylhexyl acetate 509.85
    1,2,4-trichlorobenzene 493.78
    4-methylpyridine 817.03
    dibutyl ether 436.65
    2,6-dimethyl-4-heptanol 258.02
    DEF 551.96
    dimethyl isosorbide 610.79
    tetrachloroethylene 767.93
    eugenol 304.22
    triacetin 499.67
    span 80 433.32
    1,4-butanediol 191.37
    1,1-dichloroethane 869.97
    2-methyl-1-pentanol 283.04
    methyl formate 345.92
    2-methyl-1-butanol 413.54
    n-decane 89.99
    butyronitrile 772.63
    3,7-dimethyl-1-octanol 282.07
    1-chlorooctane 249.36
    1-chlorotetradecane 105.24
    n-nonane 100.34
    undecane 62.0
    tert-butylcyclohexane 102.21
    cyclooctane 165.83
    cyclopentanol 728.58
    tetrahydropyran 1708.84
    tert-amyl methyl ether 382.76
    2,5,8-trioxanonane 647.61
    1-hexene 516.21
    2-isopropoxyethanol 311.04
    2,2,2-trifluoroethanol 241.8
    methyl butyrate 455.36

    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