2-Nonynoic acid, 3-hexenyl ester, (Z)-

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  • Identifiers

    CAS number
    68480-29-5

    Molecular formula
    C15H24O2

    SMILES
    CCCCCCC#CC(=O)OCC/C=C\CC

  • Odor profile

    Fragrance
    Green 92.49%
    Violet 62.76%
    Leafy 51.1%
    Waxy 49.23%
    Melon 45.53%
    Cucumber 42.92%
    Floral 42.38%
    Fatty 39.58%
    Oily 37.64%
    Tropical 34.59%

     

    Flavor
    Herbal 35.22%
    Green 28.92%
    Fruity 27.81%
    Oily 25.9%
    Waxy 25.67%
    Fatty 20.28%
    Spicy 20.02%
    Warm 19.74%
    Pear skin 19.63%
    Tropical 19.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    6.32 (neutral)

    Molecular weight
    236.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    296°C

    Flash point

    • 140.98 ˚C est.

  • Synonyms

    • 68480-29-5
    • 2-Nonynoic Acid cis-3-Hexen-1-yl Ester
    • [(Z)-hex-3-enyl] non-2-ynoate
    • 2-Nonynoic acid, 3-hexenyl ester, (Z)-
    • 2-NONYNOICACIDCIS-3-HEXEN-1-YLESTER
    • cis-3-Hexen-1-yl 2-Nonynoate ,
    • 2-Nonynoic acid, (3Z)-3-hexen-1-yl ester
    • cis-Hexenyl octyne carbonate
    • cis-3-Hexen-1-yl 2-Nonynoate
    • starbld0009836
    • DTXSID00887419
    • (Z)-hex-3-en-1-yl non-2-ynoate
    • AKOS015837618
    • CS-0454872
    • N0597
    • NS00061680
    • (3Z)-HEX-3-EN-1-YL NON-2-YNOATE

  • Applications

    2-Nonynoic acid, 3-hexenyl ester, (Z-) (CAS 68480-29-5) is primarily used as a fragrance ingredient and fixative in perfumery and personal care formulations, contributing green and fresh notes via the 3-hexenyl moiety; it may serve as an aroma intermediate in the synthesis of other fragrance chemicals; it may be used in household cleaning products and air fresheners as a scented additive; in coatings, inks, and polymer formulations it can be incorporated as a fragrance-bearing ester or as a reactive intermediate in resin and plastic production; and it is often evaluated as a specialty ester intermediate in industrial fragrance development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8174.1
    methanol 10325.26
    isopropanol 4888.69
    water 0.27
    ethyl acetate 10481.03
    n-propanol 5554.82
    acetone 17821.61
    n-butanol 4712.43
    acetonitrile 8125.01
    DMF 17572.02
    toluene 3076.59
    isobutanol 3745.25
    1,4-dioxane 6312.66
    methyl acetate 6410.9
    THF 11956.9
    2-butanone 9912.36
    n-pentanol 2777.36
    sec-butanol 3879.84
    n-hexane 664.87
    ethylene glycol 965.64
    NMP 10732.18
    cyclohexane 1214.74
    DMSO 25128.47
    n-butyl acetate 4207.11
    n-octanol 670.88
    chloroform 10777.43
    n-propyl acetate 4577.8
    acetic acid 5072.68
    dichloromethane 15984.86
    cyclohexanone 12991.97
    propylene glycol 1432.85
    isopropyl acetate 5092.84
    DMAc 8337.42
    2-ethoxyethanol 3783.28
    isopentanol 3432.51
    n-heptane 190.69
    ethyl formate 3560.94
    1,2-dichloroethane 15490.01
    n-hexanol 2019.72
    2-methoxyethanol 8484.83
    isobutyl acetate 2025.91
    tetrachloromethane 1443.34
    n-pentyl acetate 2491.09
    transcutol 12559.81
    n-heptanol 710.87
    ethylbenzene 1036.19
    MIBK 3941.85
    2-propoxyethanol 3357.96
    tert-butanol 4448.37
    MTBE 5237.58
    2-butoxyethanol 1646.66
    propionic acid 3761.36
    o-xylene 1284.89
    formic acid 1543.29
    diethyl ether 7835.1
    m-xylene 1672.55
    p-xylene 1231.91
    chlorobenzene 4031.67
    dimethyl carbonate 2435.17
    n-octane 74.85
    formamide 3818.81
    cyclopentanone 13447.75
    2-pentanone 10450.04
    anisole 2335.38
    cyclopentyl methyl ether 7697.98
    gamma-butyrolactone 11377.46
    1-methoxy-2-propanol 5856.24
    pyridine 7917.24
    3-pentanone 6592.31
    furfural 6357.26
    n-dodecane 48.87
    diethylene glycol 2430.47
    diisopropyl ether 1695.36
    tert-amyl alcohol 3560.58
    acetylacetone 9066.1
    n-hexadecane 60.38
    acetophenone 2263.83
    methyl propionate 7502.23
    isopentyl acetate 3127.17
    trichloroethylene 20985.63
    n-nonanol 566.64
    cyclohexanol 4465.03
    benzyl alcohol 1728.53
    2-ethylhexanol 1048.91
    isooctanol 602.77
    dipropyl ether 1794.88
    1,2-dichlorobenzene 3275.21
    ethyl lactate 1200.13
    propylene carbonate 4400.26
    n-methylformamide 7940.75
    2-pentanol 3250.31
    n-pentane 563.25
    1-propoxy-2-propanol 2534.43
    1-methoxy-2-propyl acetate 3403.58
    2-(2-methoxypropoxy) propanol 1340.24
    mesitylene 938.32
    ε-caprolactone 7714.25
    p-cymene 450.68
    epichlorohydrin 13554.89
    1,1,1-trichloroethane 8112.51
    2-aminoethanol 2399.97
    morpholine-4-carbaldehyde 6860.57
    sulfolane 14041.85
    2,2,4-trimethylpentane 201.4
    2-methyltetrahydrofuran 9520.24
    n-hexyl acetate 2867.82
    isooctane 180.15
    2-(2-butoxyethoxy)ethanol 2276.58
    sec-butyl acetate 2560.81
    tert-butyl acetate 4637.4
    decalin 340.12
    glycerin 1583.73
    diglyme 4880.14
    acrylic acid 2815.79
    isopropyl myristate 705.74
    n-butyric acid 6575.12
    acetyl acetate 4025.33
    di(2-ethylhexyl) phthalate 568.99
    ethyl propionate 3924.37
    nitromethane 13753.41
    1,2-diethoxyethane 4277.71
    benzonitrile 2715.22
    trioctyl phosphate 440.03
    1-bromopropane 7523.15
    gamma-valerolactone 11720.02
    n-decanol 391.81
    triethyl phosphate 707.5
    4-methyl-2-pentanol 1310.98
    propionitrile 4661.98
    vinylene carbonate 3561.36
    1,1,2-trichlorotrifluoroethane 6662.31
    DMS 2405.73
    cumene 563.28
    2-octanol 564.84
    2-hexanone 4323.25
    octyl acetate 916.6
    limonene 903.74
    1,2-dimethoxyethane 5774.66
    ethyl orthosilicate 711.87
    tributyl phosphate 694.82
    diacetone alcohol 4193.67
    N,N-dimethylaniline 1332.59
    acrylonitrile 5875.11
    aniline 3415.48
    1,3-propanediol 3494.1
    bromobenzene 4659.21
    dibromomethane 10568.66
    1,1,2,2-tetrachloroethane 15280.57
    2-methyl-cyclohexyl acetate 1338.39
    tetrabutyl urea 949.15
    diisobutyl methanol 605.11
    2-phenylethanol 1454.25
    styrene 1716.41
    dioctyl adipate 1071.74
    dimethyl sulfate 4005.4
    ethyl butyrate 2363.16
    methyl lactate 2180.76
    butyl lactate 1584.59
    diethyl carbonate 1260.4
    propanediol butyl ether 1758.91
    triethyl orthoformate 1231.63
    p-tert-butyltoluene 440.64
    methyl 4-tert-butylbenzoate 1298.49
    morpholine 10343.07
    tert-butylamine 2641.07
    n-dodecanol 288.81
    dimethoxymethane 7871.58
    ethylene carbonate 3278.61
    cyrene 1325.12
    2-ethoxyethyl acetate 3455.59
    2-ethylhexyl acetate 2239.57
    1,2,4-trichlorobenzene 3529.73
    4-methylpyridine 7882.74
    dibutyl ether 1684.94
    2,6-dimethyl-4-heptanol 605.11
    DEF 10427.37
    dimethyl isosorbide 2491.8
    tetrachloroethylene 8375.22
    eugenol 1309.18
    triacetin 2175.25
    span 80 1318.87
    1,4-butanediol 1165.44
    1,1-dichloroethane 10952.77
    2-methyl-1-pentanol 2069.36
    methyl formate 4295.59
    2-methyl-1-butanol 3334.08
    n-decane 92.06
    butyronitrile 5091.81
    3,7-dimethyl-1-octanol 793.27
    1-chlorooctane 669.01
    1-chlorotetradecane 196.44
    n-nonane 98.78
    undecane 63.39
    tert-butylcyclohexane 263.25
    cyclooctane 258.13
    cyclopentanol 4305.33
    tetrahydropyran 10453.15
    tert-amyl methyl ether 3465.98
    2,5,8-trioxanonane 2472.66
    1-hexene 2407.89
    2-isopropoxyethanol 2282.0
    2,2,2-trifluoroethanol 1264.63
    methyl butyrate 5340.87

    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