2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)-

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  • Identifiers

    CAS number
    68133-73-3

    Molecular formula
    C15H26O2

    SMILES
    CC(C)CCOC(=O)/C=C(\C)/CCC=C(C)C

  • Odor profile

    Fragrance
    Floral 77.89%
    Rose 74.91%
    Herbal 56.9%
    Fruity 56.03%
    Citrus 49.32%
    Sweet 48.49%
    Geranium 42.89%
    Green 42.33%
    Apple 38.34%
    Fresh 36.86%

     

    Flavor
    Green 50.69%
    Fruity 49.91%
    Floral 46.05%
    Rose 43.64%
    Sweet 41.54%
    Bitter 36.24%
    Geranium 34.97%
    Herbal 34.42%
    Tropical 33.39%
    Waxy 32.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    8.22 (weak base)

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    278°C

    Flash point

    • 119.75 ˚C est.

  • Synonyms

    • Isoamyl geranate
    • 68133-73-3
    • EINECS 268-700-0
    • 2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)-
    • 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
    • (E)-3,7-Dimethyl-2,6-octadienoic acid isopentyl ester
    • DTXSID00887176
    • 2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (E)-
    • 2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, ISOPENTYL ESTER, (E)-
    • Iso-amyl geranyl
    • 3-Methylbutyl (E)-3,7-dimethylocta-2,6-dienoate
    • SCHEMBL3505297
    • DTXCID50910226
    • NS00012657

  • Applications

    2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)- (CAS 68133-73-3) is primarily used in fragrance-related applications, functioning as an odorant and potential fixative in perfumery and cosmetics; it is often evaluated as an intermediate in the synthesis of other aroma compounds in the flavor/fragrance sector; it may act as a plasticizer or processing aid in certain polymer and coating formulations; it can serve as a fragrance ingredient in household products such as cleaners; and it appears in industrial manufacturing as a precursor or additive for fragrance-bearing formulations in coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1122.26
    methanol 838.45
    isopropanol 1018.31
    water 0.16
    ethyl acetate 973.08
    n-propanol 798.91
    acetone 1055.85
    n-butanol 916.44
    acetonitrile 540.48
    DMF 781.56
    toluene 457.55
    isobutanol 686.18
    1,4-dioxane 1568.81
    methyl acetate 633.67
    THF 2411.3
    2-butanone 948.96
    n-pentanol 625.89
    sec-butanol 945.04
    n-hexane 238.92
    ethylene glycol 55.07
    NMP 842.41
    cyclohexane 357.03
    DMSO 699.71
    n-butyl acetate 886.7
    n-octanol 405.67
    chloroform 2210.83
    n-propyl acetate 608.07
    acetic acid 642.1
    dichloromethane 1653.22
    cyclohexanone 1436.31
    propylene glycol 240.0
    isopropyl acetate 656.42
    DMAc 774.14
    2-ethoxyethanol 567.8
    isopentanol 849.37
    n-heptane 124.49
    ethyl formate 422.92
    1,2-dichloroethane 1077.2
    n-hexanol 899.87
    2-methoxyethanol 915.0
    isobutyl acetate 448.31
    tetrachloromethane 266.75
    n-pentyl acetate 505.99
    transcutol 2471.74
    n-heptanol 363.78
    ethylbenzene 315.49
    MIBK 548.67
    2-propoxyethanol 931.05
    tert-butanol 1296.84
    MTBE 1102.04
    2-butoxyethanol 540.8
    propionic acid 452.48
    o-xylene 308.1
    formic acid 106.69
    diethyl ether 900.01
    m-xylene 372.12
    p-xylene 441.2
    chlorobenzene 616.98
    dimethyl carbonate 159.42
    n-octane 55.07
    formamide 151.37
    cyclopentanone 1242.1
    2-pentanone 830.31
    anisole 520.4
    cyclopentyl methyl ether 979.77
    gamma-butyrolactone 1105.81
    1-methoxy-2-propanol 898.06
    pyridine 997.35
    3-pentanone 525.46
    furfural 814.21
    n-dodecane 42.45
    diethylene glycol 432.41
    diisopropyl ether 335.34
    tert-amyl alcohol 1061.64
    acetylacetone 785.25
    n-hexadecane 49.48
    acetophenone 459.01
    methyl propionate 516.92
    isopentyl acetate 824.75
    trichloroethylene 1883.73
    n-nonanol 360.88
    cyclohexanol 983.17
    benzyl alcohol 424.54
    2-ethylhexanol 523.42
    isooctanol 308.69
    dipropyl ether 539.82
    1,2-dichlorobenzene 541.11
    ethyl lactate 250.01
    propylene carbonate 726.59
    n-methylformamide 295.3
    2-pentanol 775.57
    n-pentane 145.68
    1-propoxy-2-propanol 849.07
    1-methoxy-2-propyl acetate 742.61
    2-(2-methoxypropoxy) propanol 606.95
    mesitylene 260.45
    ε-caprolactone 1118.05
    p-cymene 229.89
    epichlorohydrin 1513.79
    1,1,1-trichloroethane 1178.23
    2-aminoethanol 231.72
    morpholine-4-carbaldehyde 952.01
    sulfolane 1026.82
    2,2,4-trimethylpentane 96.5
    2-methyltetrahydrofuran 1825.33
    n-hexyl acetate 805.41
    isooctane 82.1
    2-(2-butoxyethoxy)ethanol 837.69
    sec-butyl acetate 475.34
    tert-butyl acetate 717.85
    decalin 153.26
    glycerin 215.79
    diglyme 1222.4
    acrylic acid 276.14
    isopropyl myristate 324.73
    n-butyric acid 988.02
    acetyl acetate 493.53
    di(2-ethylhexyl) phthalate 273.89
    ethyl propionate 495.14
    nitromethane 720.52
    1,2-diethoxyethane 871.68
    benzonitrile 518.79
    trioctyl phosphate 201.79
    1-bromopropane 784.83
    gamma-valerolactone 1480.24
    n-decanol 267.65
    triethyl phosphate 238.18
    4-methyl-2-pentanol 426.07
    propionitrile 471.22
    vinylene carbonate 538.65
    1,1,2-trichlorotrifluoroethane 756.17
    DMS 417.02
    cumene 232.89
    2-octanol 294.5
    2-hexanone 649.55
    octyl acetate 405.82
    limonene 382.62
    1,2-dimethoxyethane 1050.92
    ethyl orthosilicate 243.7
    tributyl phosphate 265.51
    diacetone alcohol 747.27
    N,N-dimethylaniline 349.54
    acrylonitrile 396.75
    aniline 530.07
    1,3-propanediol 505.17
    bromobenzene 672.57
    dibromomethane 1241.85
    1,1,2,2-tetrachloroethane 1805.73
    2-methyl-cyclohexyl acetate 516.51
    tetrabutyl urea 321.95
    diisobutyl methanol 309.22
    2-phenylethanol 517.37
    styrene 364.6
    dioctyl adipate 420.77
    dimethyl sulfate 209.61
    ethyl butyrate 564.23
    methyl lactate 245.4
    butyl lactate 400.07
    diethyl carbonate 352.7
    propanediol butyl ether 585.75
    triethyl orthoformate 398.36
    p-tert-butyltoluene 228.64
    methyl 4-tert-butylbenzoate 470.61
    morpholine 2060.53
    tert-butylamine 814.21
    n-dodecanol 206.32
    dimethoxymethane 608.02
    ethylene carbonate 520.27
    cyrene 432.52
    2-ethoxyethyl acetate 613.61
    2-ethylhexyl acetate 626.93
    1,2,4-trichlorobenzene 647.99
    4-methylpyridine 1081.28
    dibutyl ether 564.41
    2,6-dimethyl-4-heptanol 309.22
    DEF 671.29
    dimethyl isosorbide 914.43
    tetrachloroethylene 932.59
    eugenol 440.21
    triacetin 570.58
    span 80 649.38
    1,4-butanediol 178.71
    1,1-dichloroethane 1265.19
    2-methyl-1-pentanol 634.41
    methyl formate 220.1
    2-methyl-1-butanol 754.85
    n-decane 72.61
    butyronitrile 758.72
    3,7-dimethyl-1-octanol 438.62
    1-chlorooctane 300.46
    1-chlorotetradecane 125.69
    n-nonane 74.2
    undecane 53.4
    tert-butylcyclohexane 144.5
    cyclooctane 105.22
    cyclopentanol 817.27
    tetrahydropyran 2094.52
    tert-amyl methyl ether 701.78
    2,5,8-trioxanonane 843.07
    1-hexene 611.88
    2-isopropoxyethanol 484.67
    2,2,2-trifluoroethanol 136.99
    methyl butyrate 684.11

    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