methyl (4E)-octa-4,7-dienoate

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  • Identifiers

    CAS number
    189440-77-5

    Molecular formula
    C9H14O2

    SMILES
    COC(=O)CC/C=C/CC=C

  • Odor profile

    Fragrance
    Fruity 89.18%
    Green 69.01%
    Pineapple 58.98%
    Sweet 54.9%
    Pear 48.32%
    Fatty 45.24%
    Tropical 44.39%
    Melon 40.24%
    Waxy 35.6%
    Apple 33.52%

     

    Flavor
    Fruity 25.73%
    Floral 20.71%
    Oily 19.27%
    Fatty 19.09%
    Cucumber skin 18.25%
    Pear skin 18.05%
    Biscuit 17.97%
    Dewy 17.74%
    Soy 17.74%
    Cut privet 17.72%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.81 (neutral)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point

    • 74.61 ˚C est.

  • Synonyms

    • Methyl (4E)-octa-4,7-dienoate
    • 189440-77-5
    • Anapear
    • 4,7-Octadienoic acid, methyl ester, (4E)-
    • methyl (E)-4,7-octadienoate
    • DTXSID4051827
    • 4,7-Octadienoicacid,methylester,(4E)-
    • SCHEMBL5004154
    • SCHEMBL8024419
    • DTXCID9030383
    • Methyl (E)-octa-4,7-dienoate
    • CHEBI:180435
    • Methyl ester(4E)-4,7-Octadienoic acid
    • 422-840-0

  • Applications

    Methyl (4E)-octa-4,7-dienoate (CAS 189440-77-5) is commonly evaluated as an intermediate in fragrance and flavor chemistry, serving as a building block for aroma compounds and fragrance ingredients; it may also serve as a reactive dienoate monomer or precursor for specialty polymers and copolymers, and can be used as an aroma ingredient in cosmetics/personal care formulations, with potential applications in coatings and inks formulated with its conjugated diene functionality.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 645.05
    methanol 701.98
    isopropanol 436.46
    water 0.44
    ethyl acetate 580.3
    n-propanol 422.76
    acetone 713.58
    n-butanol 382.78
    acetonitrile 467.46
    DMF 786.64
    toluene 211.57
    isobutanol 298.43
    1,4-dioxane 775.91
    methyl acetate 464.7
    THF 961.22
    2-butanone 550.59
    n-pentanol 324.53
    sec-butanol 396.45
    n-hexane 63.69
    ethylene glycol 95.91
    NMP 646.67
    cyclohexane 64.81
    DMSO 1188.91
    n-butyl acetate 369.66
    n-octanol 116.76
    chloroform 926.77
    n-propyl acetate 341.05
    acetic acid 586.43
    dichloromethane 960.35
    cyclohexanone 627.74
    propylene glycol 160.07
    isopropyl acetate 304.74
    DMAc 714.57
    2-ethoxyethanol 461.16
    isopentanol 345.43
    n-heptane 24.92
    ethyl formate 249.86
    1,2-dichloroethane 618.25
    n-hexanol 279.14
    2-methoxyethanol 644.94
    isobutyl acetate 200.67
    tetrachloromethane 123.03
    n-pentyl acetate 187.25
    transcutol 1791.92
    n-heptanol 97.07
    ethylbenzene 126.14
    MIBK 257.08
    2-propoxyethanol 432.8
    tert-butanol 651.99
    MTBE 501.11
    2-butoxyethanol 209.25
    propionic acid 380.69
    o-xylene 143.64
    formic acid 161.04
    diethyl ether 523.71
    m-xylene 154.69
    p-xylene 157.97
    chlorobenzene 270.57
    dimethyl carbonate 128.7
    n-octane 10.82
    formamide 234.72
    cyclopentanone 720.66
    2-pentanone 452.75
    anisole 290.36
    cyclopentyl methyl ether 440.55
    gamma-butyrolactone 766.05
    1-methoxy-2-propanol 484.13
    pyridine 565.76
    3-pentanone 315.51
    furfural 586.59
    n-dodecane 10.0
    diethylene glycol 315.27
    diisopropyl ether 122.67
    tert-amyl alcohol 525.25
    acetylacetone 449.46
    n-hexadecane 11.37
    acetophenone 264.01
    methyl propionate 361.71
    isopentyl acetate 308.55
    trichloroethylene 1075.6
    n-nonanol 102.78
    cyclohexanol 346.49
    benzyl alcohol 232.9
    2-ethylhexanol 170.76
    isooctanol 87.93
    dipropyl ether 189.4
    1,2-dichlorobenzene 250.51
    ethyl lactate 140.83
    propylene carbonate 369.27
    n-methylformamide 319.63
    2-pentanol 291.29
    n-pentane 43.4
    1-propoxy-2-propanol 310.44
    1-methoxy-2-propyl acetate 319.25
    2-(2-methoxypropoxy) propanol 294.57
    mesitylene 98.04
    ε-caprolactone 512.9
    p-cymene 76.5
    epichlorohydrin 825.99
    1,1,1-trichloroethane 519.25
    2-aminoethanol 219.88
    morpholine-4-carbaldehyde 594.98
    sulfolane 893.17
    2,2,4-trimethylpentane 34.31
    2-methyltetrahydrofuran 779.7
    n-hexyl acetate 275.55
    isooctane 23.45
    2-(2-butoxyethoxy)ethanol 387.82
    sec-butyl acetate 233.8
    tert-butyl acetate 341.28
    decalin 44.28
    glycerin 208.92
    diglyme 654.02
    acrylic acid 290.5
    isopropyl myristate 99.19
    n-butyric acid 508.19
    acetyl acetate 292.28
    di(2-ethylhexyl) phthalate 107.61
    ethyl propionate 283.44
    nitromethane 778.18
    1,2-diethoxyethane 491.78
    benzonitrile 275.11
    trioctyl phosphate 68.89
    1-bromopropane 406.27
    gamma-valerolactone 717.09
    n-decanol 76.47
    triethyl phosphate 120.84
    4-methyl-2-pentanol 158.83
    propionitrile 353.55
    vinylene carbonate 318.26
    1,1,2-trichlorotrifluoroethane 529.04
    DMS 236.87
    cumene 88.96
    2-octanol 76.03
    2-hexanone 342.09
    octyl acetate 125.07
    limonene 123.35
    1,2-dimethoxyethane 666.48
    ethyl orthosilicate 117.61
    tributyl phosphate 103.79
    diacetone alcohol 368.39
    N,N-dimethylaniline 195.97
    acrylonitrile 412.42
    aniline 278.67
    1,3-propanediol 320.71
    bromobenzene 292.76
    dibromomethane 667.12
    1,1,2,2-tetrachloroethane 889.99
    2-methyl-cyclohexyl acetate 200.91
    tetrabutyl urea 134.91
    diisobutyl methanol 103.25
    2-phenylethanol 203.54
    styrene 169.08
    dioctyl adipate 167.55
    dimethyl sulfate 237.69
    ethyl butyrate 249.31
    methyl lactate 167.58
    butyl lactate 164.84
    diethyl carbonate 173.17
    propanediol butyl ether 238.56
    triethyl orthoformate 166.35
    p-tert-butyltoluene 72.97
    methyl 4-tert-butylbenzoate 201.74
    morpholine 914.26
    tert-butylamine 387.2
    n-dodecanol 58.58
    dimethoxymethane 418.87
    ethylene carbonate 257.29
    cyrene 255.94
    2-ethoxyethyl acetate 297.02
    2-ethylhexyl acetate 235.39
    1,2,4-trichlorobenzene 304.12
    4-methylpyridine 506.74
    dibutyl ether 197.34
    2,6-dimethyl-4-heptanol 103.25
    DEF 505.03
    dimethyl isosorbide 430.38
    tetrachloroethylene 528.61
    eugenol 214.11
    triacetin 277.85
    span 80 236.69
    1,4-butanediol 138.42
    1,1-dichloroethane 594.85
    2-methyl-1-pentanol 313.02
    methyl formate 227.8
    2-methyl-1-butanol 324.76
    n-decane 16.74
    butyronitrile 377.33
    3,7-dimethyl-1-octanol 139.04
    1-chlorooctane 82.68
    1-chlorotetradecane 33.77
    n-nonane 15.83
    undecane 12.39
    tert-butylcyclohexane 42.49
    cyclooctane 20.01
    cyclopentanol 336.1
    tetrahydropyran 766.37
    tert-amyl methyl ether 359.89
    2,5,8-trioxanonane 481.46
    1-hexene 233.47
    2-isopropoxyethanol 333.66
    2,2,2-trifluoroethanol 145.69
    methyl butyrate 376.12

    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