3,7-Dimethyl-1,6-octadien-3-yl isovalerate

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  • Identifiers

    CAS number
    1118-27-0

    Molecular formula
    C15H26O2

    SMILES
    CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 84.42%
    Sweet 64.08%
    Floral 60.91%
    Herbal 60.53%
    Citrus 58.68%
    Bergamot 54.76%
    Rose 52.75%
    Woody 50.01%
    Lavender 46.22%
    Pear 41.57%

     

    Flavor
    Fruity 66.07%
    Bergamot 59.47%
    Sweet 56.5%
    Green 50.67%
    Woody 50.27%
    Lavender 47.92%
    Herbal 45.47%
    Citrus 41.53%
    Tropical 37.62%
    Berry 36.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.04 (weak base)

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 188.00 °C. @ 760.00 mm Hg

    Flash point

    • 112.7 ˚C est.

    Solubility expt.

    • insoluble in water, soluble in alcohol and oils
    • 1 ml in 5.5 to 7 ml 80% alcohol (in ethanol)

  • Synonyms

    • Linalyl isovalerate
    • 1118-27-0
    • Linalyl isopentanoate
    • Linalyl 3-methylbutanoate
    • Isovaleric acid, linalyl ester
    • Linalyl isovalerianate
    • 3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate
    • FEMA No. 2646
    • Butanoic acid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
    • 3,7-Dimethyl-1,6-octadien-3-yl isovalerate
    • Linalyl iso-valerate
    • 1X8S4K3UQ9
    • DTXSID5047160
    • 1,5-Dimethyl-1-vinyl-4-hexenyl isovalerate
    • EINECS 214-259-4
    • Butanoic acid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
    • Isovaleric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester
    • AI3-24273
    • 1,5-Dimethyl-1-vinylhex-4-enyl isovalerate
    • DTXCID3027160
    • LINALYL-3-METHYLBUTANOATE
    • LINALYL ISOVALERATE [FHFI]
    • 1,6-Octadien-3-ol, 3,7-dimethyl-, isovalerate
    • 3,7-Dimethyl-1,6-octadien-3-yl 3-methylbutanoate
    • 1-Ethenyl-1,5-dimethyl-4-hexenyl 3-methylbutanoate
    • 1,6-OCTADIEN-3-OL, 4,7-DIMETHYL-, ISOVALERATE
    • Isovaleric acid, (4,7-dimethyl-1,6-octadien-3-yl) ester
    • Butanoic acid,3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
    • fema 2646
    • UNII-1X8S4K3UQ9
    • 1,5-Dimethyl-1-vinyl-4-hexenyl 3-methylbutanoate
    • SCHEMBL309635
    • CHEMBL3183593
    • Linalyl isovalerate, >=95%, FG
    • NSC46154
    • Tox21_303620
    • NSC-46154
    • NCGC00256678-01
    • CAS-1118-27-0
    • NS00044426
    • 1,5-Dimethyl-1-vinyl-4-hexenyl 3-methylbutanoate #
    • Q27253032

  • Applications

    3,7-Dimethyl-1,6-octadien-3-yl isovalerate (CAS 1118-27-0) is primarily used as an odorant and fragrance ingredient, functioning as a fixative to help extend and stabilize the scent in perfumery and cosmetics such as personal care products. It is also commonly found in household products like cleaners, laundry liquids, and fabric softeners to impart a lasting aroma. In industrial fragrance formulation, it may be used as an aroma compound in specialty scent blends and synthetic fragrance systems. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2877.9
    methanol 2615.25
    isopropanol 2600.14
    water 0.74
    ethyl acetate 2007.47
    n-propanol 2238.23
    acetone 1942.53
    n-butanol 2514.87
    acetonitrile 1049.21
    DMF 1927.76
    toluene 1544.02
    isobutanol 2100.49
    1,4-dioxane 3513.23
    methyl acetate 1336.3
    THF 4988.95
    2-butanone 1877.33
    n-pentanol 1947.42
    sec-butanol 2754.53
    n-hexane 1227.16
    ethylene glycol 147.6
    NMP 2189.6
    cyclohexane 1610.75
    DMSO 1299.79
    n-butyl acetate 2220.69
    n-octanol 1356.37
    chloroform 5045.8
    n-propyl acetate 1254.23
    acetic acid 1544.73
    dichloromethane 3356.82
    cyclohexanone 3519.91
    propylene glycol 530.92
    isopropyl acetate 1610.37
    DMAc 2089.16
    2-ethoxyethanol 1202.05
    isopentanol 2448.71
    n-heptane 613.8
    ethyl formate 1017.57
    1,2-dichloroethane 2026.6
    n-hexanol 2986.61
    2-methoxyethanol 1823.26
    isobutyl acetate 1047.43
    tetrachloromethane 730.91
    n-pentyl acetate 1374.24
    transcutol 4041.02
    n-heptanol 1126.05
    ethylbenzene 1026.65
    MIBK 1355.06
    2-propoxyethanol 2319.55
    tert-butanol 3293.12
    MTBE 3248.58
    2-butoxyethanol 1220.41
    propionic acid 1152.96
    o-xylene 940.58
    formic acid 315.32
    diethyl ether 2512.39
    m-xylene 1102.56
    p-xylene 1376.27
    chlorobenzene 1593.71
    dimethyl carbonate 422.05
    n-octane 232.44
    formamide 339.55
    cyclopentanone 2409.02
    2-pentanone 1778.51
    anisole 1229.53
    cyclopentyl methyl ether 2617.28
    gamma-butyrolactone 2259.19
    1-methoxy-2-propanol 1765.0
    pyridine 2260.04
    3-pentanone 1245.67
    furfural 1670.84
    n-dodecane 166.61
    diethylene glycol 946.06
    diisopropyl ether 1074.08
    tert-amyl alcohol 3314.24
    acetylacetone 1481.85
    n-hexadecane 190.14
    acetophenone 1022.93
    methyl propionate 1168.36
    isopentyl acetate 2085.9
    trichloroethylene 3529.53
    n-nonanol 1163.51
    cyclohexanol 2916.1
    benzyl alcohol 1029.26
    2-ethylhexanol 1698.01
    isooctanol 901.33
    dipropyl ether 1459.54
    1,2-dichlorobenzene 1305.03
    ethyl lactate 504.23
    propylene carbonate 1671.03
    n-methylformamide 728.44
    2-pentanol 2140.77
    n-pentane 776.76
    1-propoxy-2-propanol 1974.7
    1-methoxy-2-propyl acetate 1515.4
    2-(2-methoxypropoxy) propanol 1238.94
    mesitylene 710.72
    ε-caprolactone 2812.29
    p-cymene 600.64
    epichlorohydrin 2755.61
    1,1,1-trichloroethane 2622.55
    2-aminoethanol 581.39
    morpholine-4-carbaldehyde 2166.23
    sulfolane 2105.31
    2,2,4-trimethylpentane 431.41
    2-methyltetrahydrofuran 4382.92
    n-hexyl acetate 2279.04
    isooctane 329.41
    2-(2-butoxyethoxy)ethanol 1704.89
    sec-butyl acetate 1108.95
    tert-butyl acetate 1750.57
    decalin 611.43
    glycerin 495.46
    diglyme 2286.67
    acrylic acid 688.27
    isopropyl myristate 821.38
    n-butyric acid 2386.37
    acetyl acetate 1099.77
    di(2-ethylhexyl) phthalate 668.0
    ethyl propionate 1079.21
    nitromethane 1444.78
    1,2-diethoxyethane 1827.21
    benzonitrile 1298.78
    trioctyl phosphate 522.67
    1-bromopropane 2040.9
    gamma-valerolactone 2931.23
    n-decanol 813.01
    triethyl phosphate 519.69
    4-methyl-2-pentanol 1298.56
    propionitrile 1115.13
    vinylene carbonate 1292.51
    1,1,2-trichlorotrifluoroethane 1649.51
    DMS 959.11
    cumene 697.44
    2-octanol 1003.3
    2-hexanone 1558.8
    octyl acetate 1057.94
    limonene 1109.45
    1,2-dimethoxyethane 2334.4
    ethyl orthosilicate 570.97
    tributyl phosphate 667.04
    diacetone alcohol 1568.16
    N,N-dimethylaniline 912.37
    acrylonitrile 873.07
    aniline 1299.67
    1,3-propanediol 1069.69
    bromobenzene 1735.37
    dibromomethane 2791.32
    1,1,2,2-tetrachloroethane 3358.9
    2-methyl-cyclohexyl acetate 1194.33
    tetrabutyl urea 796.01
    diisobutyl methanol 837.82
    2-phenylethanol 1328.0
    styrene 1115.69
    dioctyl adipate 1005.68
    dimethyl sulfate 521.74
    ethyl butyrate 1279.1
    methyl lactate 527.03
    butyl lactate 935.08
    diethyl carbonate 773.22
    propanediol butyl ether 1225.08
    triethyl orthoformate 907.11
    p-tert-butyltoluene 581.11
    methyl 4-tert-butylbenzoate 1027.74
    morpholine 4329.34
    tert-butylamine 2441.37
    n-dodecanol 604.47
    dimethoxymethane 1361.69
    ethylene carbonate 1277.85
    cyrene 872.46
    2-ethoxyethyl acetate 1296.41
    2-ethylhexyl acetate 1702.49
    1,2,4-trichlorobenzene 1495.25
    4-methylpyridine 2916.52
    dibutyl ether 1650.35
    2,6-dimethyl-4-heptanol 837.82
    DEF 1763.25
    dimethyl isosorbide 1860.5
    tetrachloroethylene 1968.84
    eugenol 903.19
    triacetin 1253.72
    span 80 1389.51
    1,4-butanediol 439.45
    1,1-dichloroethane 2639.6
    2-methyl-1-pentanol 2082.93
    methyl formate 560.95
    2-methyl-1-butanol 2319.32
    n-decane 303.53
    butyronitrile 1850.44
    3,7-dimethyl-1-octanol 1302.9
    1-chlorooctane 930.42
    1-chlorotetradecane 382.93
    n-nonane 327.17
    undecane 213.71
    tert-butylcyclohexane 566.35
    cyclooctane 502.12
    cyclopentanol 2121.39
    tetrahydropyran 5175.9
    tert-amyl methyl ether 2202.33
    2,5,8-trioxanonane 1574.54
    1-hexene 2273.74
    2-isopropoxyethanol 1038.69
    2,2,2-trifluoroethanol 355.29
    methyl butyrate 1489.08

    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