(Z)-Hex-3-enyl nicotinate

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  • Identifiers

    CAS number
    85098-91-5

    Molecular formula
    C12H15NO2

    SMILES
    CC/C=C\CCOC(=O)C1=CN=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Green 93.92%
    Floral 72.09%
    Herbal 66.04%
    Woody 55.39%
    Sweet 54.89%
    Balsamic 53.92%
    Fresh 52.9%
    Leafy 50.07%
    Cortex 41.74%
    Vegetable 37.95%

     

    Flavor
    Green 70.89%
    Floral 45.72%
    Fresh 43.05%
    Waxy 39.59%
    Oily 38.08%
    Balsam 37.64%
    Leaf 37.58%
    Fatty 37.23%
    Herbal 33.68%
    Fruity 32.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    5.49 (weak acid)

    Molecular weight
    205.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    314°C

    Flash point

    • 146.37 ˚C est.

  • Synonyms

    • (Z)-Hex-3-enyl nicotinate
    • 85098-91-5
    • EINECS 285-445-0
    • (3Z)-HEX-3-EN-1-YL PYRIDINE-3-CARBOXYLATE
    • LSLWGXIBZARONO-ARJAWSKDSA-N
    • DTXSID701239275
    • NS00058932
    • 3-Pyridinecarboxylic acid, 3-hexenyl ester, (Z)-
    • 85098-91-5

  • Applications

    Primarily used in fragrance and cosmetics, (Z)-Hex-3-enyl nicotinate is employed as a fragrance ingredient imparting green, natural notes in perfumes and personal care formulations; it may serve as an intermediate for the synthesis of nicotinate derivatives in industrial manufacturing; it can act as a fragrance additive or fixative in coatings and inks; it may be evaluated for flavor/aroma applications in foods or beverages where permitted by local regulations; use is subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 484.61
    methanol 593.44
    isopropanol 230.78
    water 0.19
    ethyl acetate 638.93
    n-propanol 340.97
    acetone 844.15
    n-butanol 322.1
    acetonitrile 577.47
    DMF 1461.63
    toluene 567.46
    isobutanol 250.53
    1,4-dioxane 483.92
    methyl acetate 476.98
    THF 706.06
    2-butanone 641.76
    n-pentanol 223.82
    sec-butanol 244.76
    n-hexane 17.72
    ethylene glycol 86.53
    NMP 1164.2
    cyclohexane 36.27
    DMSO 1554.47
    n-butyl acetate 334.06
    n-octanol 54.41
    chloroform 1590.16
    n-propyl acetate 314.51
    acetic acid 577.53
    dichloromethane 2163.99
    cyclohexanone 877.16
    propylene glycol 124.49
    isopropyl acetate 304.56
    DMAc 1095.89
    2-ethoxyethanol 363.25
    isopentanol 274.26
    n-heptane 8.41
    ethyl formate 318.21
    1,2-dichloroethane 1591.72
    n-hexanol 184.23
    2-methoxyethanol 630.06
    isobutyl acetate 183.8
    tetrachloromethane 115.48
    n-pentyl acetate 158.33
    transcutol 1423.59
    n-heptanol 65.95
    ethylbenzene 148.16
    MIBK 272.94
    2-propoxyethanol 326.2
    tert-butanol 286.15
    MTBE 302.64
    2-butoxyethanol 172.69
    propionic acid 323.94
    o-xylene 211.83
    formic acid 182.66
    diethyl ether 388.29
    m-xylene 247.67
    p-xylene 174.4
    chlorobenzene 632.78
    dimethyl carbonate 251.75
    n-octane 3.76
    formamide 357.21
    cyclopentanone 953.3
    2-pentanone 555.69
    anisole 312.43
    cyclopentyl methyl ether 449.6
    gamma-butyrolactone 981.56
    1-methoxy-2-propanol 439.47
    pyridine 910.19
    3-pentanone 415.17
    furfural 842.82
    n-dodecane 4.4
    diethylene glycol 277.16
    diisopropyl ether 86.21
    tert-amyl alcohol 277.98
    acetylacetone 584.75
    n-hexadecane 5.26
    acetophenone 320.86
    methyl propionate 517.1
    isopentyl acetate 278.78
    trichloroethylene 2726.44
    n-nonanol 51.34
    cyclohexanol 343.51
    benzyl alcohol 285.28
    2-ethylhexanol 108.24
    isooctanol 61.51
    dipropyl ether 109.66
    1,2-dichlorobenzene 475.88
    ethyl lactate 138.37
    propylene carbonate 497.68
    n-methylformamide 565.52
    2-pentanol 204.24
    n-pentane 17.88
    1-propoxy-2-propanol 219.72
    1-methoxy-2-propyl acetate 285.85
    2-(2-methoxypropoxy) propanol 206.02
    mesitylene 114.83
    ε-caprolactone 601.14
    p-cymene 67.04
    epichlorohydrin 1444.24
    1,1,1-trichloroethane 797.72
    2-aminoethanol 198.01
    morpholine-4-carbaldehyde 715.92
    sulfolane 1189.62
    2,2,4-trimethylpentane 18.5
    2-methyltetrahydrofuran 551.26
    n-hexyl acetate 205.11
    isooctane 12.91
    2-(2-butoxyethoxy)ethanol 293.68
    sec-butyl acetate 213.79
    tert-butyl acetate 287.54
    decalin 25.72
    glycerin 183.4
    diglyme 563.41
    acrylic acid 339.97
    isopropyl myristate 69.72
    n-butyric acid 502.7
    acetyl acetate 349.6
    di(2-ethylhexyl) phthalate 91.92
    ethyl propionate 273.77
    nitromethane 1101.85
    1,2-diethoxyethane 342.24
    benzonitrile 418.11
    trioctyl phosphate 57.77
    1-bromopropane 636.99
    gamma-valerolactone 917.64
    n-decanol 40.05
    triethyl phosphate 99.14
    4-methyl-2-pentanol 106.71
    propionitrile 433.18
    vinylene carbonate 454.52
    1,1,2-trichlorotrifluoroethane 762.61
    DMS 232.15
    cumene 85.39
    2-octanol 43.65
    2-hexanone 308.82
    octyl acetate 91.71
    limonene 100.85
    1,2-dimethoxyethane 487.09
    ethyl orthosilicate 93.77
    tributyl phosphate 80.73
    diacetone alcohol 304.67
    N,N-dimethylaniline 184.61
    acrylonitrile 620.04
    aniline 542.55
    1,3-propanediol 274.15
    bromobenzene 757.73
    dibromomethane 1294.89
    1,1,2,2-tetrachloroethane 1767.27
    2-methyl-cyclohexyl acetate 162.4
    tetrabutyl urea 117.26
    diisobutyl methanol 64.19
    2-phenylethanol 225.56
    styrene 238.52
    dioctyl adipate 120.3
    dimethyl sulfate 405.25
    ethyl butyrate 209.33
    methyl lactate 221.15
    butyl lactate 135.45
    diethyl carbonate 148.36
    propanediol butyl ether 164.03
    triethyl orthoformate 129.4
    p-tert-butyltoluene 60.53
    methyl 4-tert-butylbenzoate 176.61
    morpholine 662.24
    tert-butylamine 174.81
    n-dodecanol 31.86
    dimethoxymethane 629.75
    ethylene carbonate 359.9
    cyrene 216.41
    2-ethoxyethyl acetate 264.28
    2-ethylhexyl acetate 202.25
    1,2,4-trichlorobenzene 549.38
    4-methylpyridine 938.96
    dibutyl ether 94.95
    2,6-dimethyl-4-heptanol 64.19
    DEF 684.48
    dimethyl isosorbide 343.13
    tetrachloroethylene 920.86
    eugenol 196.29
    triacetin 197.02
    span 80 156.84
    1,4-butanediol 117.74
    1,1-dichloroethane 1153.35
    2-methyl-1-pentanol 242.79
    methyl formate 380.96
    2-methyl-1-butanol 289.67
    n-decane 6.07
    butyronitrile 450.24
    3,7-dimethyl-1-octanol 77.57
    1-chlorooctane 48.55
    1-chlorotetradecane 20.45
    n-nonane 5.28
    undecane 5.0
    tert-butylcyclohexane 22.15
    cyclooctane 10.4
    cyclopentanol 270.28
    tetrahydropyran 557.7
    tert-amyl methyl ether 235.36
    2,5,8-trioxanonane 352.74
    1-hexene 110.66
    2-isopropoxyethanol 240.7
    2,2,2-trifluoroethanol 172.21
    methyl butyrate 384.79

    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