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

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  • Identifiers

    CAS number
    68310-54-3

    Molecular formula
    C15H26O2

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 76.97%
    Rose 72.64%
    Fruity 66.55%
    Herbal 51.58%
    Sweet 50.1%
    Citrus 47.13%
    Apple 40.15%
    Geranium 39.96%
    Green 38.85%
    Waxy 36.22%

     

    Flavor
    Green 50.52%
    Fruity 45.2%
    Sweet 44.5%
    Herbal 41.39%
    Floral 37.41%
    Rose 36.58%
    Woody 31.53%
    Geranium 30.23%
    Waxy 29.75%
    Tropical 29.11%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    8.47 (weak base)

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    276°C

    Flash point

    • 123.12 ˚C est.

  • Synonyms

    • EINECS 269-717-6
    • Isoamyl 3,7-dimethyl-2,6-octadienoate
    • 2,6-Octadienoic acid, 3,7-dimethyl-, 2(or 3)-methylbutyl ester
    • RefChem:83379
    • 68310-54-3
    • 2(Or 3)-methylbutyl 3,7-dimethyl-2,6-octadienoate
    • NS00120984
    • 68310-54-3

  • Applications

    CAS 68310-54-3, 2,6-Octadienoic acid, 3,7-dimethyl-, 2(or 3)-methylbutyl ester is used as an intermediate for the synthesis of specialty esters and unsaturated monomers for polymers and coatings; it can act as a plasticizer or flexibilizer for plastics and coatings, particularly in polyester, alkyd, and UV-curable systems; it is also considered a fragrance or aroma fixative intermediate in perfumery and flavor formulation; it can function as a reactive monomer or crosslinking component in inks and coating formulations; and it may be evaluated as a building block for specialty chemical syntheses in agrochemical or pharmaceutical sectors under applicable regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1362.22
    methanol 865.7
    isopropanol 1179.24
    water 0.09
    ethyl acetate 1301.44
    n-propanol 995.16
    acetone 1039.99
    n-butanol 1150.67
    acetonitrile 645.21
    DMF 755.43
    toluene 643.07
    isobutanol 821.77
    1,4-dioxane 1895.89
    methyl acetate 805.4
    THF 2375.33
    2-butanone 1213.19
    n-pentanol 848.12
    sec-butanol 1283.74
    n-hexane 328.87
    ethylene glycol 44.62
    NMP 693.43
    cyclohexane 434.31
    DMSO 561.61
    n-butyl acetate 1173.78
    n-octanol 458.16
    chloroform 2310.78
    n-propyl acetate 804.58
    acetic acid 548.98
    dichloromethane 1832.85
    cyclohexanone 1526.01
    propylene glycol 195.36
    isopropyl acetate 917.48
    DMAc 871.35
    2-ethoxyethanol 714.1
    isopentanol 1175.76
    n-heptane 135.45
    ethyl formate 450.64
    1,2-dichloroethane 1287.17
    n-hexanol 1160.45
    2-methoxyethanol 927.74
    isobutyl acetate 573.35
    tetrachloromethane 310.93
    n-pentyl acetate 616.75
    transcutol 2866.02
    n-heptanol 436.02
    ethylbenzene 439.9
    MIBK 695.92
    2-propoxyethanol 1128.8
    tert-butanol 1540.75
    MTBE 1723.65
    2-butoxyethanol 627.33
    propionic acid 435.13
    o-xylene 408.78
    formic acid 89.62
    diethyl ether 1446.26
    m-xylene 488.16
    p-xylene 589.01
    chlorobenzene 716.94
    dimethyl carbonate 161.33
    n-octane 65.33
    formamide 140.24
    cyclopentanone 1117.27
    2-pentanone 1020.49
    anisole 670.34
    cyclopentyl methyl ether 1051.1
    gamma-butyrolactone 915.49
    1-methoxy-2-propanol 926.68
    pyridine 1234.9
    3-pentanone 653.14
    furfural 736.19
    n-dodecane 46.82
    diethylene glycol 443.91
    diisopropyl ether 494.51
    tert-amyl alcohol 1444.05
    acetylacetone 845.33
    n-hexadecane 54.61
    acetophenone 541.15
    methyl propionate 600.23
    isopentyl acetate 1136.96
    trichloroethylene 2190.94
    n-nonanol 408.85
    cyclohexanol 1078.43
    benzyl alcohol 483.54
    2-ethylhexanol 646.39
    isooctanol 381.84
    dipropyl ether 699.37
    1,2-dichlorobenzene 617.48
    ethyl lactate 268.04
    propylene carbonate 616.55
    n-methylformamide 270.1
    2-pentanol 1033.04
    n-pentane 202.92
    1-propoxy-2-propanol 974.78
    1-methoxy-2-propyl acetate 892.65
    2-(2-methoxypropoxy) propanol 669.73
    mesitylene 323.87
    ε-caprolactone 1215.46
    p-cymene 271.8
    epichlorohydrin 1576.82
    1,1,1-trichloroethane 1382.75
    2-aminoethanol 212.36
    morpholine-4-carbaldehyde 894.03
    sulfolane 800.04
    2,2,4-trimethylpentane 132.29
    2-methyltetrahydrofuran 2082.12
    n-hexyl acetate 912.83
    isooctane 110.0
    2-(2-butoxyethoxy)ethanol 934.61
    sec-butyl acetate 689.58
    tert-butyl acetate 921.49
    decalin 196.15
    glycerin 175.96
    diglyme 1425.68
    acrylic acid 247.56
    isopropyl myristate 347.91
    n-butyric acid 1026.6
    acetyl acetate 578.09
    di(2-ethylhexyl) phthalate 284.27
    ethyl propionate 647.27
    nitromethane 663.28
    1,2-diethoxyethane 1226.05
    benzonitrile 607.93
    trioctyl phosphate 199.53
    1-bromopropane 1053.24
    gamma-valerolactone 1351.93
    n-decanol 295.88
    triethyl phosphate 267.92
    4-methyl-2-pentanol 584.03
    propionitrile 599.55
    vinylene carbonate 481.31
    1,1,2-trichlorotrifluoroethane 703.01
    DMS 452.56
    cumene 312.58
    2-octanol 357.12
    2-hexanone 869.41
    octyl acetate 425.03
    limonene 442.1
    1,2-dimethoxyethane 1331.17
    ethyl orthosilicate 290.07
    tributyl phosphate 265.48
    diacetone alcohol 823.52
    N,N-dimethylaniline 436.84
    acrylonitrile 466.97
    aniline 601.39
    1,3-propanediol 509.63
    bromobenzene 812.32
    dibromomethane 1385.94
    1,1,2,2-tetrachloroethane 1990.16
    2-methyl-cyclohexyl acetate 577.28
    tetrabutyl urea 320.5
    diisobutyl methanol 369.99
    2-phenylethanol 604.44
    styrene 497.84
    dioctyl adipate 432.85
    dimethyl sulfate 194.01
    ethyl butyrate 713.29
    methyl lactate 226.82
    butyl lactate 422.03
    diethyl carbonate 423.58
    propanediol butyl ether 577.07
    triethyl orthoformate 467.75
    p-tert-butyltoluene 263.21
    methyl 4-tert-butylbenzoate 495.0
    morpholine 2428.91
    tert-butylamine 1029.66
    n-dodecanol 221.96
    dimethoxymethane 630.93
    ethylene carbonate 472.39
    cyrene 413.12
    2-ethoxyethyl acetate 751.67
    2-ethylhexyl acetate 863.65
    1,2,4-trichlorobenzene 704.46
    4-methylpyridine 1355.21
    dibutyl ether 675.96
    2,6-dimethyl-4-heptanol 369.99
    DEF 859.26
    dimethyl isosorbide 917.39
    tetrachloroethylene 1062.38
    eugenol 483.33
    triacetin 589.17
    span 80 637.73
    1,4-butanediol 187.08
    1,1-dichloroethane 1526.26
    2-methyl-1-pentanol 904.62
    methyl formate 183.81
    2-methyl-1-butanol 1022.71
    n-decane 84.78
    butyronitrile 978.56
    3,7-dimethyl-1-octanol 529.94
    1-chlorooctane 346.16
    1-chlorotetradecane 138.82
    n-nonane 85.64
    undecane 60.75
    tert-butylcyclohexane 187.13
    cyclooctane 129.67
    cyclopentanol 748.63
    tetrahydropyran 2575.41
    tert-amyl methyl ether 1130.29
    2,5,8-trioxanonane 901.66
    1-hexene 923.22
    2-isopropoxyethanol 613.54
    2,2,2-trifluoroethanol 110.91
    methyl butyrate 875.34

    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