3,7-Dimethylocta-2,6-dienyl hexanoate

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  • Identifiers

    CAS number
    68310-59-8

    Molecular formula
    C16H28O2

    SMILES
    CCCCCC(=O)OCC=C(C)CCC=C(C)C

    Retention indicies (RI)

    • Carbowax: 2021.0

  • Odor profile

    Fruity 84.62%
    Rose 75.03%
    Floral 72.77%
    Green 57.22%
    Waxy 56.01%
    Apple 50.81%
    Winey 47.79%
    Tropical 47.4%
    Sweet 45.34%
    Geranium 43.74%

    Scent© AI

  • Properties

    XLogP3-AA
    5.4

    Molecular weight
    252.39 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    299°C

    Flash point est.
    131.8 ˚C

  • Synonyms

    • 3,7-dimethylocta-2,6-dienyl hexanoate
    • 68310-59-8
    • Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester
    • DTXSID10864195
    • ARVSCQUZFFSNKF-UHFFFAOYSA-N
    • KAA03202
    • 3,7-Dimethylocta-2,6-dien-1-yl hexanoate

  • Applications

    3,7-Dimethylocta-2,6-dienyl hexanoate is a terpenyl ester (commonly known as geranyl hexanoate) with a fruity–floral–green odor and citrus/tropical facets, used broadly as a fragrance ingredient in fine perfumery, personal care (shampoos, body washes, lotions), soaps and detergents, and air-care products (candles, reed diffusers) to round blends, extend longevity, and bridge bright citrus top notes to floral–fruity hearts; in foods it serves as a low‑level flavoring for beverages, confectionery, baked goods, and dairy analogs, evoking pear–apple–pineapple with soft herbal nuances; it is also applied as a pro‑fragrance for time‑release of geraniol, as a modifier to mask fatty/soapy edges, and as a GC/MS reference in aroma research and raw‑material quality control; technically it is water‑insoluble but soluble in ethanol/oils, with stability limited by light/oxygen (prone to oxidation and acid/base hydrolysis), so storage should be cool, sealed, and light‑protected, optionally with antioxidants; use levels and restrictions should follow applicable safety/regulatory frameworks (e.g., IFRA for fragrances and local food‑flavor regulations), typically at trace–ppm in flavors and about 0.01–0.3% in fragrance concentrates, with attention to potential allergen labeling related to geraniol oxidation products.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1828.07
    methanol 1519.54
    isopropanol 1300.47
    water 0.12
    ethyl acetate 1810.17
    n-propanol 1198.52
    acetone 1509.61
    n-butanol 1314.21
    acetonitrile 800.56
    DMF 882.47
    toluene 760.21
    isobutanol 852.51
    1,4-dioxane 2315.91
    methyl acetate 920.62
    THF 2951.3
    2-butanone 1319.78
    n-pentanol 906.02
    sec-butanol 1192.1
    n-hexane 278.08
    ethylene glycol 54.87
    NMP 929.65
    cyclohexane 529.22
    DMSO 1025.66
    n-butyl acetate 1248.14
    n-octanol 371.79
    chloroform 2732.19
    n-propyl acetate 1039.79
    acetic acid 759.29
    dichloromethane 2541.08
    cyclohexanone 1962.98
    propylene glycol 185.26
    isopropyl acetate 1207.37
    DMAc 1089.41
    2-ethoxyethanol 958.93
    isopentanol 1169.05
    n-heptane 122.72
    ethyl formate 592.62
    1,2-dichloroethane 1640.32
    n-hexanol 898.02
    2-methoxyethanol 1328.0
    isobutyl acetate 654.37
    tetrachloromethane 367.42
    n-pentyl acetate 727.99
    transcutol 3890.61
    n-heptanol 378.76
    ethylbenzene 426.62
    MIBK 814.97
    2-propoxyethanol 1114.41
    tert-butanol 1567.23
    MTBE 1836.63
    2-butoxyethanol 652.81
    propionic acid 531.69
    o-xylene 421.2
    formic acid 135.9
    diethyl ether 2056.13
    m-xylene 481.96
    p-xylene 554.48
    chlorobenzene 823.87
    dimethyl carbonate 198.91
    n-octane 44.63
    formamide 234.94
    cyclopentanone 1393.84
    2-pentanone 1312.11
    anisole 696.67
    cyclopentyl methyl ether 1408.22
    gamma-butyrolactone 1222.73
    1-methoxy-2-propanol 1067.79
    pyridine 1539.84
    3-pentanone 852.32
    furfural 947.42
    n-dodecane 31.36
    diethylene glycol 454.87
    diisopropyl ether 567.56
    tert-amyl alcohol 1306.52
    acetylacetone 1135.94
    n-hexadecane 36.97
    acetophenone 601.97
    methyl propionate 782.71
    isopentyl acetate 1160.13
    trichloroethylene 2591.93
    n-nonanol 348.19
    cyclohexanol 1176.41
    benzyl alcohol 512.93
    2-ethylhexanol 596.82
    isooctanol 326.05
    dipropyl ether 803.03
    1,2-dichlorobenzene 689.69
    ethyl lactate 307.15
    propylene carbonate 807.33
    n-methylformamide 384.6
    2-pentanol 962.09
    n-pentane 185.78
    1-propoxy-2-propanol 932.34
    1-methoxy-2-propyl acetate 964.5
    2-(2-methoxypropoxy) propanol 671.69
    mesitylene 307.55
    ε-caprolactone 1510.51
    p-cymene 254.0
    epichlorohydrin 1930.88
    1,1,1-trichloroethane 1548.73
    2-aminoethanol 264.33
    morpholine-4-carbaldehyde 1182.21
    sulfolane 1171.81
    2,2,4-trimethylpentane 106.57
    2-methyltetrahydrofuran 2562.83
    n-hexyl acetate 997.54
    isooctane 77.1
    2-(2-butoxyethoxy)ethanol 987.67
    sec-butyl acetate 820.88
    tert-butyl acetate 1109.5
    decalin 193.24
    glycerin 203.65
    diglyme 1742.66
    acrylic acid 304.46
    isopropyl myristate 337.63
    n-butyric acid 1293.17
    acetyl acetate 824.06
    di(2-ethylhexyl) phthalate 282.63
    ethyl propionate 822.84
    nitromethane 1010.92
    1,2-diethoxyethane 1600.17
    benzonitrile 636.32
    trioctyl phosphate 190.96
    1-bromopropane 1265.82
    gamma-valerolactone 1792.96
    n-decanol 240.29
    triethyl phosphate 303.66
    4-methyl-2-pentanol 515.7
    propionitrile 708.26
    vinylene carbonate 612.23
    1,1,2-trichlorotrifluoroethane 883.21
    DMS 505.77
    cumene 287.93
    2-octanol 286.92
    2-hexanone 976.05
    octyl acetate 404.87
    limonene 473.2
    1,2-dimethoxyethane 1775.5
    ethyl orthosilicate 340.58
    tributyl phosphate 273.34
    diacetone alcohol 911.02
    N,N-dimethylaniline 457.57
    acrylonitrile 546.8
    aniline 720.63
    1,3-propanediol 593.49
    bromobenzene 923.8
    dibromomethane 1795.05
    1,1,2,2-tetrachloroethane 2294.69
    2-methyl-cyclohexyl acetate 642.65
    tetrabutyl urea 327.47
    diisobutyl methanol 322.39
    2-phenylethanol 562.1
    styrene 537.56
    dioctyl adipate 482.39
    dimethyl sulfate 252.11
    ethyl butyrate 878.24
    methyl lactate 255.39
    butyl lactate 458.69
    diethyl carbonate 476.08
    propanediol butyl ether 515.37
    triethyl orthoformate 557.01
    p-tert-butyltoluene 238.38
    methyl 4-tert-butylbenzoate 506.05
    morpholine 3066.21
    tert-butylamine 1060.01
    n-dodecanol 173.72
    dimethoxymethane 917.66
    ethylene carbonate 619.79
    cyrene 456.23
    2-ethoxyethyl acetate 910.32
    2-ethylhexyl acetate 908.31
    1,2,4-trichlorobenzene 803.44
    4-methylpyridine 1583.17
    dibutyl ether 785.65
    2,6-dimethyl-4-heptanol 322.39
    DEF 1209.34
    dimethyl isosorbide 1052.2
    tetrachloroethylene 1384.3
    eugenol 472.34
    triacetin 700.8
    span 80 627.52
    1,4-butanediol 199.1
    1,1-dichloroethane 1719.71
    2-methyl-1-pentanol 869.24
    methyl formate 238.11
    2-methyl-1-butanol 993.07
    n-decane 61.44
    butyronitrile 1063.05
    3,7-dimethyl-1-octanol 422.59
    1-chlorooctane 304.4
    1-chlorotetradecane 108.01
    n-nonane 59.89
    undecane 41.38
    tert-butylcyclohexane 160.53
    cyclooctane 126.38
    cyclopentanol 791.51
    tetrahydropyran 3314.51
    tert-amyl methyl ether 1140.99
    2,5,8-trioxanonane 1073.29
    1-hexene 914.12
    2-isopropoxyethanol 738.05
    2,2,2-trifluoroethanol 142.48
    methyl butyrate 1149.62

    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

Botanical

Name CAS Botanical Proportion
Schinus molle berry 68917-52-2 Schinus molle L., fam. Anarcadiaceae 0.23%
Schinus molle leaf 68917-52-2 Schinus molle L., fam. Anarcadiaceae 2.94%
Pelargonium citronellum Pelargonium citronellum J.J.A. v.d. Walt, fam. Geraniaceae 0.01%