1-Vinylhexyl hexanoate

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  • Identifiers

    CAS number
    94021-39-3

    Molecular formula
    C14H26O2

    SMILES
    CCCCCC(C=C)OC(=O)CCCCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 81.93%
    Green 70.98%
    Oily 49.66%
    Waxy 48.27%
    Herbal 46.77%
    Mushroom 45.23%
    Fatty 43.31%
    Tropical 42.8%
    Earthy 42.01%
    Metallic 35.63%

     

    Flavor
    Fruity 66.99%
    Green 50.26%
    Herbal 40.9%
    Oily 39.83%
    Tropical 32.82%
    Waxy 32.58%
    Mushroom 31.61%
    Fatty 28.18%
    Fresh 27.0%
    Pear 24.17%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.14 (neutral)

    Molecular weight
    226.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 114.51 ˚C est.

  • Synonyms

    • 1-Vinylhexyl hexanoate
    • 94021-39-3
    • EINECS 301-434-6
    • oct-1-en-3-yl hexanoate
    • DTXSID10916688
    • NZGQZMCGLBFVDE-UHFFFAOYSA-N
    • NS00065004
    • 94021-39-3

  • Applications

    1-Vinylhexyl hexanoate (CAS 94021-39-3) is primarily used as a fragrance ingredient and fixative in perfumery and personal care, helping to impart aroma and extend scent longevity in perfumes, lotions, and cleansers. It is also regarded as an intermediate for fragrance synthesis and may serve as a building block in aroma formulations. In polymer and coating applications, the ester can be used as a specialty vinyl-related monomer or comonomer for vinyl ester polymers, and may function as a plasticizer or additive to improve flexibility and processability of coatings and paints. In household and cleaning products, it can be incorporated as a fragrance component and odor additive for sanitizing and cleaning formulations. Its exact use depends on formulation needs and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8096.06
    methanol 7001.74
    isopropanol 6995.62
    water 0.11
    ethyl acetate 10408.07
    n-propanol 6247.38
    acetone 12803.3
    n-butanol 6352.91
    acetonitrile 6232.69
    DMF 9224.54
    toluene 4127.89
    isobutanol 5375.95
    1,4-dioxane 7678.4
    methyl acetate 5874.68
    THF 12987.67
    2-butanone 9311.31
    n-pentanol 4044.91
    sec-butanol 6684.85
    n-hexane 2381.18
    ethylene glycol 334.31
    NMP 7333.18
    cyclohexane 3986.38
    DMSO 7763.07
    n-butyl acetate 8472.43
    n-octanol 1735.03
    chloroform 11384.84
    n-propyl acetate 5718.77
    acetic acid 3844.18
    dichloromethane 12576.7
    cyclohexanone 13757.28
    propylene glycol 821.75
    isopropyl acetate 7099.36
    DMAc 6754.81
    2-ethoxyethanol 3163.21
    isopentanol 5995.56
    n-heptane 878.63
    ethyl formate 3781.06
    1,2-dichloroethane 10534.27
    n-hexanol 4549.35
    2-methoxyethanol 4934.5
    isobutyl acetate 3325.42
    tetrachloromethane 1986.3
    n-pentyl acetate 4220.14
    transcutol 10349.97
    n-heptanol 1578.97
    ethylbenzene 2140.73
    MIBK 4864.05
    2-propoxyethanol 4748.51
    tert-butanol 7661.95
    MTBE 10362.95
    2-butoxyethanol 2395.76
    propionic acid 3335.79
    o-xylene 2243.92
    formic acid 593.81
    diethyl ether 10991.29
    m-xylene 2400.38
    p-xylene 2760.79
    chlorobenzene 4985.02
    dimethyl carbonate 1375.25
    n-octane 340.26
    formamide 1139.5
    cyclopentanone 9776.08
    2-pentanone 9499.2
    anisole 3103.2
    cyclopentyl methyl ether 7988.67
    gamma-butyrolactone 8314.02
    1-methoxy-2-propanol 4435.14
    pyridine 8776.0
    3-pentanone 5786.97
    furfural 5269.44
    n-dodecane 193.08
    diethylene glycol 1899.82
    diisopropyl ether 3331.39
    tert-amyl alcohol 6942.23
    acetylacetone 7054.91
    n-hexadecane 238.27
    acetophenone 2820.04
    methyl propionate 5276.75
    isopentyl acetate 7011.68
    trichloroethylene 14624.36
    n-nonanol 1503.85
    cyclohexanol 6784.7
    benzyl alcohol 2121.46
    2-ethylhexanol 3032.72
    isooctanol 1409.7
    dipropyl ether 4261.38
    1,2-dichlorobenzene 3798.11
    ethyl lactate 1218.65
    propylene carbonate 4767.54
    n-methylformamide 3483.18
    2-pentanol 5608.41
    n-pentane 1665.33
    1-propoxy-2-propanol 4076.68
    1-methoxy-2-propyl acetate 4458.82
    2-(2-methoxypropoxy) propanol 1984.05
    mesitylene 1466.01
    ε-caprolactone 9312.96
    p-cymene 1139.74
    epichlorohydrin 10213.86
    1,1,1-trichloroethane 9307.14
    2-aminoethanol 1294.51
    morpholine-4-carbaldehyde 5386.52
    sulfolane 7670.38
    2,2,4-trimethylpentane 617.24
    2-methyltetrahydrofuran 12702.78
    n-hexyl acetate 5193.63
    isooctane 509.88
    2-(2-butoxyethoxy)ethanol 2954.85
    sec-butyl acetate 4055.33
    tert-butyl acetate 5580.67
    decalin 1084.29
    glycerin 787.69
    diglyme 5392.78
    acrylic acid 1972.19
    isopropyl myristate 1529.04
    n-butyric acid 7383.42
    acetyl acetate 4126.4
    di(2-ethylhexyl) phthalate 1077.13
    ethyl propionate 4595.94
    nitromethane 6370.9
    1,2-diethoxyethane 6376.37
    benzonitrile 3715.96
    trioctyl phosphate 816.95
    1-bromopropane 8327.7
    gamma-valerolactone 9443.4
    n-decanol 995.29
    triethyl phosphate 1244.6
    4-methyl-2-pentanol 2587.33
    propionitrile 5374.49
    vinylene carbonate 3682.95
    1,1,2-trichlorotrifluoroethane 4239.65
    DMS 2574.03
    cumene 1248.43
    2-octanol 1464.16
    2-hexanone 5493.39
    octyl acetate 1856.02
    limonene 2404.48
    1,2-dimethoxyethane 6983.04
    ethyl orthosilicate 1303.17
    tributyl phosphate 1224.51
    diacetone alcohol 3832.1
    N,N-dimethylaniline 1977.12
    acrylonitrile 4566.47
    aniline 3603.98
    1,3-propanediol 2494.44
    bromobenzene 5919.24
    dibromomethane 9348.13
    1,1,2,2-tetrachloroethane 11581.75
    2-methyl-cyclohexyl acetate 2673.76
    tetrabutyl urea 1499.87
    diisobutyl methanol 1573.95
    2-phenylethanol 2332.68
    styrene 2963.78
    dioctyl adipate 1875.91
    dimethyl sulfate 1775.05
    ethyl butyrate 4376.36
    methyl lactate 1362.83
    butyl lactate 2244.04
    diethyl carbonate 2190.2
    propanediol butyl ether 1896.38
    triethyl orthoformate 2356.0
    p-tert-butyltoluene 1062.43
    methyl 4-tert-butylbenzoate 1973.09
    morpholine 10747.88
    tert-butylamine 5430.35
    n-dodecanol 717.92
    dimethoxymethane 5180.43
    ethylene carbonate 3752.84
    cyrene 1412.74
    2-ethoxyethyl acetate 3976.93
    2-ethylhexyl acetate 5230.06
    1,2,4-trichlorobenzene 4049.01
    4-methylpyridine 9641.73
    dibutyl ether 4248.73
    2,6-dimethyl-4-heptanol 1573.95
    DEF 8688.44
    dimethyl isosorbide 3216.69
    tetrachloroethylene 7246.84
    eugenol 1728.54
    triacetin 2647.03
    span 80 2084.11
    1,4-butanediol 961.32
    1,1-dichloroethane 11031.88
    2-methyl-1-pentanol 3835.54
    methyl formate 2162.37
    2-methyl-1-butanol 5575.14
    n-decane 401.04
    butyronitrile 7804.29
    3,7-dimethyl-1-octanol 2024.38
    1-chlorooctane 1814.75
    1-chlorotetradecane 553.46
    n-nonane 440.41
    undecane 262.25
    tert-butylcyclohexane 884.26
    cyclooctane 877.74
    cyclopentanol 5461.79
    tetrahydropyran 14985.95
    tert-amyl methyl ether 6251.59
    2,5,8-trioxanonane 3180.52
    1-hexene 6256.99
    2-isopropoxyethanol 2603.08
    2,2,2-trifluoroethanol 802.63
    methyl butyrate 6891.94

    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