3-Octenoic acid, methyl ester, (Z)-

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  • Identifiers

    CAS number
    69668-85-5

    Molecular formula
    C9H16O2

    SMILES
    CCCC/C=C\CC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.39%
    Green 90.26%
    Pear 66.87%
    Tropical 63.52%
    Waxy 63.45%
    Melon 61.08%
    Fatty 58.51%
    Apple 55.82%
    Pineapple 54.24%
    Fresh 48.19%

     

    Flavor
    Fruity 52.57%
    Floral 36.87%
    Waxy 35.17%
    Tropical 30.53%
    Green 30.47%
    Oily 29.57%
    Fatty 28.35%
    Pear 27.3%
    Fresh 26.81%
    Melon 22.93%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.62 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point

    • 71.45 ˚C est.

  • Synonyms

    • 3-Octenoic acid, methyl ester, (Z)-
    • Methyl (3Z)-3-octenoate
    • 69668-85-5
    • METHYL (CIS)-3-OCTENOATE
    • Methyl (Z)-3-octenoate
    • SCHEMBL27838445
    • HAGXFSMJELVHFJ-SREVYHEPSA-N
    • DTXSID901377130
    • 69668-85-5

  • Applications

    3-Octenoic acid, methyl ester, (Z)- (CAS 69668-85-5) is primarily used as an odorant in perfumery and as a flavor intermediate, contributing citrus-green notes to fragrance and flavor formulations. It is also employed as a building block in organic synthesis for fragrance-related compounds and may serve as a solvent or carrier in cosmetic and household-product formulations. In industrial manufacturing, it functions as an intermediate for further chemical transformations and can appear in polymer or coatings formulations where compatible with fragrance matrices. Overall, typical applications include fragrance, flavor, cosmetics/personal care, household products, and industrial/intermediate uses, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2895.99
    methanol 3005.41
    isopropanol 2102.03
    water 0.27
    ethyl acetate 1882.19
    n-propanol 1943.89
    acetone 3178.33
    n-butanol 1578.21
    acetonitrile 1806.97
    DMF 2752.01
    toluene 665.35
    isobutanol 1288.94
    1,4-dioxane 2353.4
    methyl acetate 1389.8
    THF 2716.46
    2-butanone 1927.76
    n-pentanol 1099.58
    sec-butanol 1580.66
    n-hexane 217.49
    ethylene glycol 354.43
    NMP 1731.26
    cyclohexane 232.45
    DMSO 3667.98
    n-butyl acetate 1101.59
    n-octanol 303.71
    chloroform 2900.79
    n-propyl acetate 946.17
    acetic acid 1803.66
    dichloromethane 2800.59
    cyclohexanone 2129.81
    propylene glycol 708.27
    isopropyl acetate 929.26
    DMAc 1484.56
    2-ethoxyethanol 1268.7
    isopentanol 1221.88
    n-heptane 64.66
    ethyl formate 786.04
    1,2-dichloroethane 1963.91
    n-hexanol 926.95
    2-methoxyethanol 2160.8
    isobutyl acetate 500.98
    tetrachloromethane 412.57
    n-pentyl acetate 486.9
    transcutol 4113.56
    n-heptanol 280.8
    ethylbenzene 317.15
    MIBK 730.85
    2-propoxyethanol 1273.15
    tert-butanol 2438.43
    MTBE 1760.65
    2-butoxyethanol 563.09
    propionic acid 1223.7
    o-xylene 358.34
    formic acid 424.56
    diethyl ether 1813.8
    m-xylene 425.75
    p-xylene 375.53
    chlorobenzene 775.74
    dimethyl carbonate 323.06
    n-octane 24.06
    formamide 677.67
    cyclopentanone 2177.79
    2-pentanone 1591.12
    anisole 695.17
    cyclopentyl methyl ether 1418.35
    gamma-butyrolactone 2081.99
    1-methoxy-2-propanol 1630.65
    pyridine 1857.18
    3-pentanone 938.91
    furfural 1447.86
    n-dodecane 18.5
    diethylene glycol 869.98
    diisopropyl ether 366.3
    tert-amyl alcohol 1804.25
    acetylacetone 1365.24
    n-hexadecane 22.07
    acetophenone 567.23
    methyl propionate 1150.46
    isopentyl acetate 872.08
    trichloroethylene 3321.55
    n-nonanol 256.06
    cyclohexanol 1346.6
    benzyl alcohol 620.7
    2-ethylhexanol 484.52
    isooctanol 238.43
    dipropyl ether 543.76
    1,2-dichlorobenzene 652.6
    ethyl lactate 336.28
    propylene carbonate 920.81
    n-methylformamide 1249.43
    2-pentanol 1067.76
    n-pentane 142.28
    1-propoxy-2-propanol 939.25
    1-methoxy-2-propyl acetate 872.5
    2-(2-methoxypropoxy) propanol 636.66
    mesitylene 244.18
    ε-caprolactone 1470.87
    p-cymene 160.31
    epichlorohydrin 2418.94
    1,1,1-trichloroethane 1771.56
    2-aminoethanol 902.25
    morpholine-4-carbaldehyde 1519.89
    sulfolane 2414.92
    2,2,4-trimethylpentane 74.62
    2-methyltetrahydrofuran 2482.18
    n-hexyl acetate 681.53
    isooctane 56.45
    2-(2-butoxyethoxy)ethanol 931.72
    sec-butyl acetate 596.48
    tert-butyl acetate 946.2
    decalin 109.7
    glycerin 701.28
    diglyme 1561.92
    acrylic acid 882.77
    isopropyl myristate 224.63
    n-butyric acid 1689.36
    acetyl acetate 747.42
    di(2-ethylhexyl) phthalate 223.78
    ethyl propionate 742.06
    nitromethane 2396.25
    1,2-diethoxyethane 1211.65
    benzonitrile 766.37
    trioctyl phosphate 154.81
    1-bromopropane 1321.64
    gamma-valerolactone 2074.86
    n-decanol 181.37
    triethyl phosphate 228.39
    4-methyl-2-pentanol 470.86
    propionitrile 1216.5
    vinylene carbonate 807.62
    1,1,2-trichlorotrifluoroethane 1698.55
    DMS 519.92
    cumene 195.27
    2-octanol 214.47
    2-hexanone 997.32
    octyl acetate 287.55
    limonene 285.99
    1,2-dimethoxyethane 1752.42
    ethyl orthosilicate 233.54
    tributyl phosphate 227.01
    diacetone alcohol 1057.03
    N,N-dimethylaniline 404.27
    acrylonitrile 1399.22
    aniline 955.7
    1,3-propanediol 1186.09
    bromobenzene 844.94
    dibromomethane 2010.84
    1,1,2,2-tetrachloroethane 2763.3
    2-methyl-cyclohexyl acetate 424.76
    tetrabutyl urea 282.93
    diisobutyl methanol 249.1
    2-phenylethanol 549.12
    styrene 465.37
    dioctyl adipate 363.03
    dimethyl sulfate 548.12
    ethyl butyrate 621.01
    methyl lactate 491.27
    butyl lactate 420.51
    diethyl carbonate 371.68
    propanediol butyl ether 680.24
    triethyl orthoformate 371.74
    p-tert-butyltoluene 161.53
    methyl 4-tert-butylbenzoate 414.75
    morpholine 3314.04
    tert-butylamine 1473.51
    n-dodecanol 131.55
    dimethoxymethane 1250.42
    ethylene carbonate 669.65
    cyrene 505.38
    2-ethoxyethyl acetate 743.05
    2-ethylhexyl acetate 627.87
    1,2,4-trichlorobenzene 765.68
    4-methylpyridine 1758.97
    dibutyl ether 486.33
    2,6-dimethyl-4-heptanol 249.1
    DEF 1542.03
    dimethyl isosorbide 894.15
    tetrachloroethylene 1612.63
    eugenol 460.69
    triacetin 610.97
    span 80 573.66
    1,4-butanediol 459.59
    1,1-dichloroethane 2079.25
    2-methyl-1-pentanol 915.81
    methyl formate 740.34
    2-methyl-1-butanol 1180.54
    n-decane 33.98
    butyronitrile 1346.98
    3,7-dimethyl-1-octanol 345.33
    1-chlorooctane 206.79
    1-chlorotetradecane 72.26
    n-nonane 35.42
    undecane 23.9
    tert-butylcyclohexane 103.7
    cyclooctane 57.75
    cyclopentanol 1319.48
    tetrahydropyran 2728.5
    tert-amyl methyl ether 1038.15
    2,5,8-trioxanonane 1016.8
    1-hexene 837.53
    2-isopropoxyethanol 858.43
    2,2,2-trifluoroethanol 341.44
    methyl butyrate 1046.75

    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