3,7-Dimethyl-6-octenyl 2-methylisocrotonate

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  • Identifiers

    CAS number
    84254-89-7

    Molecular formula
    C15H26O2

    SMILES
    C/C=C(/C)\C(=O)OCCC(C)CCC=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 86.46%
    Rose 75.25%
    Fruity 74.06%
    Sweet 55.86%
    Herbal 46.97%
    Citrus 44.8%
    Geranium 44.29%
    Fresh 41.46%
    Waxy 40.51%
    Green 37.7%

     

    Flavor
    Fruity 57.66%
    Floral 49.89%
    Herbal 47.36%
    Sweet 45.75%
    Rose 45.3%
    Geranium 34.32%
    Woody 31.9%
    Green 31.36%
    Bergamot 31.16%
    Tropical 30.93%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    8.43 (weak base)

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    278°C

    Flash point

    • 119.68 ˚C est.

  • Synonyms

    • 3,7-Dimethyl-6-octenyl 2-methylisocrotonate
    • 84254-89-7
    • EINECS 282-535-1
    • 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
    • E-Citronellyl tiglate
    • 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-
    • Tiglic acid citronellyl ester
    • SCHEMBL5596287
    • DTXSID60273970
    • 3,7-DIMETHYLOCT-6-EN-1-YL (2Z)-2-METHYLBUT-2-ENOATE
    • NS00089493
    • 3,7-Dimethyl-6-octenyl (2E)-2-methyl-2-butenoate
    • Crotonic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-
    • 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester, (2Z)-
    • 84254-89-7

  • Applications

    3,7-Dimethyl-6-octenyl 2-methylisocrotonate (CAS 84254-89-7) is typically used as a fragrance-related intermediate and odorant, serving as a scent precursor in perfumery and, where appropriate, as a fixative or fragrance modifier. In cosmetics and personal care, it may function as a fragrance ingredient to impart or adjust aroma in products such as creams, lotions, and hair-care formulations. In household products, it can be employed in air-fresheners and cleaners to contribute a lasting aroma. In coatings, inks, and adhesives, it may be added as a fragrance additive or odorant to modulate scent profiles. In polymers/plastics, it could be considered as a fragrance-related additive in formulated systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2154.44
    methanol 1321.47
    isopropanol 1878.96
    water 0.09
    ethyl acetate 2845.41
    n-propanol 1659.28
    acetone 1802.77
    n-butanol 1879.28
    acetonitrile 1491.83
    DMF 844.6
    toluene 1309.71
    isobutanol 1375.1
    1,4-dioxane 3150.52
    methyl acetate 1456.18
    THF 3509.97
    2-butanone 2260.72
    n-pentanol 1398.18
    sec-butanol 2226.45
    n-hexane 629.35
    ethylene glycol 35.65
    NMP 876.1
    cyclohexane 984.76
    DMSO 721.84
    n-butyl acetate 2044.6
    n-octanol 634.26
    chloroform 4073.39
    n-propyl acetate 1571.36
    acetic acid 802.37
    dichloromethane 3555.63
    cyclohexanone 2684.62
    propylene glycol 153.7
    isopropyl acetate 1681.36
    DMAc 1067.63
    2-ethoxyethanol 1094.88
    isopentanol 1842.51
    n-heptane 215.19
    ethyl formate 797.74
    1,2-dichloroethane 2340.15
    n-hexanol 1622.35
    2-methoxyethanol 1267.04
    isobutyl acetate 975.96
    tetrachloromethane 664.76
    n-pentyl acetate 1103.29
    transcutol 4190.94
    n-heptanol 632.57
    ethylbenzene 790.94
    MIBK 1188.54
    2-propoxyethanol 1488.79
    tert-butanol 2436.79
    MTBE 3806.66
    2-butoxyethanol 874.77
    propionic acid 653.82
    o-xylene 743.44
    formic acid 110.48
    diethyl ether 3775.0
    m-xylene 830.89
    p-xylene 1060.8
    chlorobenzene 1289.34
    dimethyl carbonate 218.61
    n-octane 96.01
    formamide 208.31
    cyclopentanone 1723.87
    2-pentanone 2040.58
    anisole 1115.77
    cyclopentyl methyl ether 1872.62
    gamma-butyrolactone 1388.02
    1-methoxy-2-propanol 1122.25
    pyridine 2317.69
    3-pentanone 1295.03
    furfural 1109.83
    n-dodecane 58.68
    diethylene glycol 456.79
    diisopropyl ether 987.3
    tert-amyl alcohol 2488.26
    acetylacetone 1284.33
    n-hexadecane 70.02
    acetophenone 856.53
    methyl propionate 1077.1
    isopentyl acetate 1848.19
    trichloroethylene 3757.4
    n-nonanol 561.94
    cyclohexanol 1745.72
    benzyl alcohol 726.58
    2-ethylhexanol 969.74
    isooctanol 571.03
    dipropyl ether 1207.4
    1,2-dichlorobenzene 1049.76
    ethyl lactate 339.11
    propylene carbonate 926.89
    n-methylformamide 398.48
    2-pentanol 1696.12
    n-pentane 409.34
    1-propoxy-2-propanol 1261.4
    1-methoxy-2-propyl acetate 1245.83
    2-(2-methoxypropoxy) propanol 823.34
    mesitylene 528.51
    ε-caprolactone 2094.94
    p-cymene 410.07
    epichlorohydrin 2453.66
    1,1,1-trichloroethane 2770.68
    2-aminoethanol 217.57
    morpholine-4-carbaldehyde 1184.23
    sulfolane 1112.42
    2,2,4-trimethylpentane 227.61
    2-methyltetrahydrofuran 3672.75
    n-hexyl acetate 1425.82
    isooctane 172.89
    2-(2-butoxyethoxy)ethanol 1214.02
    sec-butyl acetate 1294.8
    tert-butyl acetate 1559.55
    decalin 338.5
    glycerin 158.36
    diglyme 2019.55
    acrylic acid 335.75
    isopropyl myristate 479.72
    n-butyric acid 1654.59
    acetyl acetate 1025.88
    di(2-ethylhexyl) phthalate 376.1
    ethyl propionate 1248.3
    nitromethane 1079.99
    1,2-diethoxyethane 2150.08
    benzonitrile 1019.19
    trioctyl phosphate 265.43
    1-bromopropane 2149.28
    gamma-valerolactone 2005.6
    n-decanol 379.89
    triethyl phosphate 380.2
    4-methyl-2-pentanol 849.21
    propionitrile 1284.48
    vinylene carbonate 743.35
    1,1,2-trichlorotrifluoroethane 910.06
    DMS 638.32
    cumene 490.49
    2-octanol 531.58
    2-hexanone 1553.34
    octyl acetate 594.41
    limonene 704.88
    1,2-dimethoxyethane 2247.92
    ethyl orthosilicate 425.0
    tributyl phosphate 355.41
    diacetone alcohol 1117.39
    N,N-dimethylaniline 664.93
    acrylonitrile 890.31
    aniline 1009.69
    1,3-propanediol 592.79
    bromobenzene 1540.87
    dibromomethane 2590.69
    1,1,2,2-tetrachloroethane 3139.39
    2-methyl-cyclohexyl acetate 871.68
    tetrabutyl urea 400.43
    diisobutyl methanol 504.48
    2-phenylethanol 842.34
    styrene 917.47
    dioctyl adipate 606.88
    dimethyl sulfate 259.2
    ethyl butyrate 1289.6
    methyl lactate 248.03
    butyl lactate 563.01
    diethyl carbonate 669.02
    propanediol butyl ether 637.49
    triethyl orthoformate 746.58
    p-tert-butyltoluene 390.24
    methyl 4-tert-butylbenzoate 686.27
    morpholine 3894.11
    tert-butylamine 1803.12
    n-dodecanol 272.62
    dimethoxymethane 923.94
    ethylene carbonate 724.79
    cyrene 534.58
    2-ethoxyethyl acetate 1216.94
    2-ethylhexyl acetate 1388.22
    1,2,4-trichlorobenzene 1173.76
    4-methylpyridine 2537.51
    dibutyl ether 1138.11
    2,6-dimethyl-4-heptanol 504.48
    DEF 1645.04
    dimethyl isosorbide 1213.09
    tetrachloroethylene 1863.15
    eugenol 640.75
    triacetin 853.85
    span 80 793.38
    1,4-butanediol 217.85
    1,1-dichloroethane 2969.33
    2-methyl-1-pentanol 1434.99
    methyl formate 252.43
    2-methyl-1-butanol 1753.85
    n-decane 121.82
    butyronitrile 2051.89
    3,7-dimethyl-1-octanol 721.18
    1-chlorooctane 533.76
    1-chlorotetradecane 178.84
    n-nonane 123.32
    undecane 80.71
    tert-butylcyclohexane 304.18
    cyclooctane 237.44
    cyclopentanol 1114.09
    tetrahydropyran 4910.01
    tert-amyl methyl ether 2197.07
    2,5,8-trioxanonane 1166.91
    1-hexene 1736.32
    2-isopropoxyethanol 927.29
    2,2,2-trifluoroethanol 147.93
    methyl butyrate 1674.27

    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