Isocitronellene

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  • Identifiers

    CAS number
    85006-04-8

    Molecular formula
    C10H18

    SMILES
    C[C@H](CCC=C)C=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 74.82%
    Citrus 71.53%
    Floral 62.06%
    Fresh 49.4%
    Lemon 49.26%
    Woody 47.98%
    Terpenic 45.59%
    Rose 37.71%
    Lavender 37.29%
    Green 36.46%

     

    Flavor
    Citrus 56.92%
    Woody 40.06%
    Wood 35.63%
    Sweet 35.15%
    Floral 34.71%
    Herbal 32.27%
    Fresh 31.1%
    Spicy 28.67%
    Balsam 28.48%
    Herb 27.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    10.0 (weak base)

    Molecular weight
    138.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    155°C

    Flash point

    • 39.84 ˚C est.

  • Synonyms

    • ISOCITRONELLENE
    • 85006-04-8
    • (R)-5,7-Dimethylocta-1,6-diene
    • (5R)-5,7-DIMETHYLOCTA-1,6-DIENE
    • DTXSID001316991
    • RefChem:923658
    • DTXCID801746813
    • 285-035-1
    • EINECS 285-035-1
    • R(+)5,7-Dimethyl-1,6-octadiene
    • 5,7-Dimethyl-1,6-octadiene, (R)-
    • 1,6-Octadiene, 5,7-dimethyl-, (R)-
    • SCHEMBL30895369
    • AKOS006238542
    • NS00060204
    • 85006-04-8

  • Applications

    Isocitronellene (CAS 85006-04-8) is primarily used as a fragrance ingredient in perfumery and cosmetics, providing citrus-green notes; it serves as an important intermediate in the synthesis of other aroma compounds; it is incorporated into personal care and household cleaning formulations as a fragrance component; it may also act as a precursor for additional aroma materials in the fragrance industry; usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1553.27
    methanol 1000.51
    isopropanol 1447.49
    water 0.15
    ethyl acetate 1997.77
    n-propanol 1599.13
    acetone 1858.27
    n-butanol 2396.61
    acetonitrile 866.26
    DMF 1043.49
    toluene 1856.82
    isobutanol 1497.88
    1,4-dioxane 2863.97
    methyl acetate 1427.25
    THF 5333.48
    2-butanone 2184.18
    n-pentanol 1672.78
    sec-butanol 1998.49
    n-hexane 4802.4
    ethylene glycol 108.26
    NMP 1278.58
    cyclohexane 4254.69
    DMSO 938.1
    n-butyl acetate 4023.68
    n-octanol 1276.66
    chloroform 2839.98
    n-propyl acetate 1411.65
    acetic acid 583.78
    dichloromethane 1949.14
    cyclohexanone 3051.02
    propylene glycol 246.6
    isopropyl acetate 1612.44
    DMAc 1095.47
    2-ethoxyethanol 916.96
    isopentanol 2550.44
    n-heptane 3699.1
    ethyl formate 650.3
    1,2-dichloroethane 1641.59
    n-hexanol 4392.79
    2-methoxyethanol 1185.4
    isobutyl acetate 1129.5
    tetrachloromethane 1038.83
    n-pentyl acetate 1341.48
    transcutol 3180.34
    n-heptanol 1244.59
    ethylbenzene 952.96
    MIBK 1655.97
    2-propoxyethanol 2775.77
    tert-butanol 2606.16
    MTBE 5193.52
    2-butoxyethanol 1148.0
    propionic acid 698.23
    o-xylene 1008.13
    formic acid 88.63
    diethyl ether 5144.07
    m-xylene 1204.92
    p-xylene 1049.56
    chlorobenzene 1243.25
    dimethyl carbonate 263.1
    n-octane 845.76
    formamide 106.78
    cyclopentanone 2330.92
    2-pentanone 2327.05
    anisole 1020.84
    cyclopentyl methyl ether 3874.16
    gamma-butyrolactone 1481.64
    1-methoxy-2-propanol 1193.75
    pyridine 1680.08
    3-pentanone 1825.87
    furfural 954.71
    n-dodecane 334.34
    diethylene glycol 742.94
    diisopropyl ether 2312.31
    tert-amyl alcohol 2796.9
    acetylacetone 1186.52
    n-hexadecane 389.51
    acetophenone 614.25
    methyl propionate 1136.45
    isopentyl acetate 3342.89
    trichloroethylene 2083.46
    n-nonanol 1114.74
    cyclohexanol 2481.18
    benzyl alcohol 535.77
    2-ethylhexanol 3525.8
    isooctanol 1030.07
    dipropyl ether 5151.12
    1,2-dichlorobenzene 893.57
    ethyl lactate 332.79
    propylene carbonate 985.69
    n-methylformamide 377.01
    2-pentanol 2186.16
    n-pentane 3050.55
    1-propoxy-2-propanol 2788.93
    1-methoxy-2-propyl acetate 1781.33
    2-(2-methoxypropoxy) propanol 917.78
    mesitylene 892.33
    ε-caprolactone 2114.88
    p-cymene 899.96
    epichlorohydrin 1989.25
    1,1,1-trichloroethane 2335.21
    2-aminoethanol 309.92
    morpholine-4-carbaldehyde 1201.6
    sulfolane 1528.45
    2,2,4-trimethylpentane 1162.11
    2-methyltetrahydrofuran 5450.19
    n-hexyl acetate 1906.53
    isooctane 980.75
    2-(2-butoxyethoxy)ethanol 1345.0
    sec-butyl acetate 1173.53
    tert-butyl acetate 1905.35
    decalin 1192.43
    glycerin 253.68
    diglyme 2107.65
    acrylic acid 368.2
    isopropyl myristate 778.69
    n-butyric acid 1623.49
    acetyl acetate 815.27
    di(2-ethylhexyl) phthalate 465.13
    ethyl propionate 1117.5
    nitromethane 656.02
    1,2-diethoxyethane 2897.37
    benzonitrile 782.32
    trioctyl phosphate 431.23
    1-bromopropane 3014.87
    gamma-valerolactone 1889.74
    n-decanol 833.05
    triethyl phosphate 575.98
    4-methyl-2-pentanol 1456.98
    propionitrile 1231.79
    vinylene carbonate 614.01
    1,1,2-trichlorotrifluoroethane 936.08
    DMS 594.91
    cumene 634.84
    2-octanol 906.65
    2-hexanone 2102.03
    octyl acetate 897.2
    limonene 2168.47
    1,2-dimethoxyethane 2286.92
    ethyl orthosilicate 738.18
    tributyl phosphate 547.63
    diacetone alcohol 1278.36
    N,N-dimethylaniline 676.62
    acrylonitrile 750.2
    aniline 1016.15
    1,3-propanediol 596.34
    bromobenzene 1486.48
    dibromomethane 2085.21
    1,1,2,2-tetrachloroethane 2016.59
    2-methyl-cyclohexyl acetate 1342.35
    tetrabutyl urea 623.7
    diisobutyl methanol 1555.73
    2-phenylethanol 1111.3
    styrene 1030.53
    dioctyl adipate 723.24
    dimethyl sulfate 302.02
    ethyl butyrate 2132.33
    methyl lactate 301.45
    butyl lactate 643.26
    diethyl carbonate 899.12
    propanediol butyl ether 754.84
    triethyl orthoformate 1523.69
    p-tert-butyltoluene 929.0
    methyl 4-tert-butylbenzoate 712.66
    morpholine 3253.45
    tert-butylamine 2774.36
    n-dodecanol 662.57
    dimethoxymethane 1143.73
    ethylene carbonate 695.88
    cyrene 538.14
    2-ethoxyethyl acetate 1112.7
    2-ethylhexyl acetate 3040.35
    1,2,4-trichlorobenzene 958.91
    4-methylpyridine 2042.39
    dibutyl ether 3176.09
    2,6-dimethyl-4-heptanol 1555.73
    DEF 1742.34
    dimethyl isosorbide 1342.66
    tetrachloroethylene 1408.64
    eugenol 554.35
    triacetin 793.22
    span 80 995.07
    1,4-butanediol 234.28
    1,1-dichloroethane 2068.76
    2-methyl-1-pentanol 1861.78
    methyl formate 276.56
    2-methyl-1-butanol 2239.89
    n-decane 728.6
    butyronitrile 1933.52
    3,7-dimethyl-1-octanol 1577.9
    1-chlorooctane 1444.17
    1-chlorotetradecane 515.3
    n-nonane 935.36
    undecane 465.95
    tert-butylcyclohexane 1179.65
    cyclooctane 1791.58
    cyclopentanol 1633.01
    tetrahydropyran 6048.82
    tert-amyl methyl ether 3824.52
    2,5,8-trioxanonane 1210.28
    1-hexene 5559.39
    2-isopropoxyethanol 938.72
    2,2,2-trifluoroethanol 121.14
    methyl butyrate 1413.04

    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