3-Hexenyl salicylate

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  • Identifiers

    CAS number
    68141-22-0

    Molecular formula
    C13H16O3

    SMILES
    CC/C=C/CCOC(=O)C1=CC=CC=C1O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 95.41%
    Floral 88.01%
    Balsamic 69.26%
    Sweet 69.05%
    Herbal 68.41%
    Woody 65.33%
    Fresh 59.8%
    Leafy 48.29%
    Cortex 41.79%
    Spicy 35.68%

     

    Flavor
    Floral 54.11%
    Green 53.48%
    Balsam 45.33%
    Fresh 44.38%
    Herbal 42.51%
    Spicy 38.65%
    Oily 36.03%
    Sweet 33.55%
    Woody 33.55%
    Waxy 32.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.02 (weak base)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    285°C

    Flash point

    • 149.03 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble
    • Freely soluble (in ethanol)

  • Synonyms

    • 3-Hexenyl salicylate
    • (E)-3-Hexenyl salicylate
    • 68141-22-0
    • (Z)-3-Hexenyl salicylate
    • 3-Hexenyl salicylic acid
    • 65405-77-8
    • (E)-Hex-3-enyl salicylate
    • C78Y9OR6YH
    • Benzoic acid, 2-hydroxy-, (3E)-3-hexenyl ester
    • Benzoic acid, 2-hydroxy-, (3E)-3-hexen-1-yl ester
    • Salicylic acid, 3-hexen-1-yl ester
    • beta,gamma-cis-Hexenyl salicylate
    • EINECS 265-745-8
    • UNII-C78Y9OR6YH
    • EINECS 268-844-4
    • 2-Hydroxybenzoic acid, (Z)-3-hexenyl ester
    • 2-Hydroxybenzoic acid, 3-trans-hexenyl ester
    • trans-3-Hexenyl salicylate
    • EC 265-745-8
    • SCHEMBL111558
    • SCHEMBL397286
    • FEMA NO. 4750
    • CHEBI:88591
    • DTXSID20887219
    • 3-HEXENYL SALICYLATE, CIS-
    • 3Z-HEXENYL 2-HYDROXYBENZOATE
    • AKOS015890817
    • 3-HEXENYL SALICYLATE, (3Z)-
    • NS00005765
    • 2-HYDROXYBENZOIC ACID 3Z-HEXENYL ESTER
    • Benzoic acid, 2-hydroxy-, (3Z)-3-hexen-1-yl ester
    • Q27160480

  • Applications

    3-Hexenyl salicylate (CAS 68141-22-0) is primarily used as a fragrance ingredient and odorant in perfumery and cosmetics, providing a green, fruity note typical of salicylate esters. In practice it is used as a fragrance raw material in personal care products (perfumes, lotions, soaps) and in household products (air fresheners, cleaners) to impart a fresh aroma. It can also serve as an intermediate in fragrance synthesis and may be used in coatings and inks as a fragrance additive. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1718.84
    methanol 1785.34
    isopropanol 1013.8
    water 0.05
    ethyl acetate 1241.7
    n-propanol 1316.38
    acetone 2490.86
    n-butanol 1035.68
    acetonitrile 1286.26
    DMF 3259.25
    toluene 419.16
    isobutanol 770.0
    1,4-dioxane 1203.94
    methyl acetate 1043.03
    THF 2546.18
    2-butanone 1471.25
    n-pentanol 461.29
    sec-butanol 903.33
    n-hexane 24.54
    ethylene glycol 141.9
    NMP 1871.25
    cyclohexane 55.77
    DMSO 4353.8
    n-butyl acetate 479.08
    n-octanol 112.74
    chloroform 1563.1
    n-propyl acetate 480.23
    acetic acid 739.78
    dichloromethane 1884.74
    cyclohexanone 1507.79
    propylene glycol 324.31
    isopropyl acetate 528.3
    DMAc 1656.36
    2-ethoxyethanol 588.0
    isopentanol 624.65
    n-heptane 10.72
    ethyl formate 458.97
    1,2-dichloroethane 2026.94
    n-hexanol 359.21
    2-methoxyethanol 1535.36
    isobutyl acetate 245.37
    tetrachloromethane 99.31
    n-pentyl acetate 216.05
    transcutol 1795.6
    n-heptanol 122.95
    ethylbenzene 134.52
    MIBK 488.43
    2-propoxyethanol 612.35
    tert-butanol 974.22
    MTBE 728.14
    2-butoxyethanol 271.4
    propionic acid 581.69
    o-xylene 163.38
    formic acid 154.18
    diethyl ether 1049.96
    m-xylene 206.37
    p-xylene 160.57
    chlorobenzene 571.09
    dimethyl carbonate 394.19
    n-octane 5.89
    formamide 470.88
    cyclopentanone 2158.67
    2-pentanone 1249.55
    anisole 377.19
    cyclopentyl methyl ether 989.62
    gamma-butyrolactone 1941.13
    1-methoxy-2-propanol 1122.98
    pyridine 1167.89
    3-pentanone 723.15
    furfural 952.41
    n-dodecane 7.81
    diethylene glycol 470.53
    diisopropyl ether 164.94
    tert-amyl alcohol 717.65
    acetylacetone 1051.59
    n-hexadecane 9.39
    acetophenone 348.95
    methyl propionate 1026.28
    isopentyl acetate 383.58
    trichloroethylene 2627.81
    n-nonanol 103.8
    cyclohexanol 762.87
    benzyl alcohol 322.7
    2-ethylhexanol 153.99
    isooctanol 100.74
    dipropyl ether 187.9
    1,2-dichlorobenzene 399.08
    ethyl lactate 194.49
    propylene carbonate 747.62
    n-methylformamide 1098.36
    2-pentanol 553.46
    n-pentane 23.83
    1-propoxy-2-propanol 383.38
    1-methoxy-2-propyl acetate 449.25
    2-(2-methoxypropoxy) propanol 301.19
    mesitylene 110.97
    ε-caprolactone 945.69
    p-cymene 66.73
    epichlorohydrin 2365.67
    1,1,1-trichloroethane 992.75
    2-aminoethanol 442.54
    morpholine-4-carbaldehyde 1091.12
    sulfolane 2329.9
    2,2,4-trimethylpentane 21.01
    2-methyltetrahydrofuran 1516.07
    n-hexyl acetate 306.16
    isooctane 19.42
    2-(2-butoxyethoxy)ethanol 442.4
    sec-butyl acetate 280.72
    tert-butyl acetate 522.2
    decalin 30.84
    glycerin 333.02
    diglyme 828.91
    acrylic acid 450.49
    isopropyl myristate 113.13
    n-butyric acid 863.78
    acetyl acetate 458.43
    di(2-ethylhexyl) phthalate 108.75
    ethyl propionate 392.78
    nitromethane 1799.19
    1,2-diethoxyethane 466.43
    benzonitrile 420.76
    trioctyl phosphate 83.29
    1-bromopropane 867.77
    gamma-valerolactone 1645.27
    n-decanol 78.82
    triethyl phosphate 121.52
    4-methyl-2-pentanol 203.84
    propionitrile 786.17
    vinylene carbonate 567.96
    1,1,2-trichlorotrifluoroethane 994.0
    DMS 316.84
    cumene 81.29
    2-octanol 87.12
    2-hexanone 511.46
    octyl acetate 148.58
    limonene 113.9
    1,2-dimethoxyethane 906.4
    ethyl orthosilicate 108.52
    tributyl phosphate 106.21
    diacetone alcohol 633.1
    N,N-dimethylaniline 191.2
    acrylonitrile 972.97
    aniline 599.25
    1,3-propanediol 671.98
    bromobenzene 600.04
    dibromomethane 1281.39
    1,1,2,2-tetrachloroethane 2011.4
    2-methyl-cyclohexyl acetate 188.51
    tetrabutyl urea 148.4
    diisobutyl methanol 95.83
    2-phenylethanol 260.3
    styrene 222.37
    dioctyl adipate 171.1
    dimethyl sulfate 649.16
    ethyl butyrate 269.38
    methyl lactate 389.9
    butyl lactate 193.91
    diethyl carbonate 185.83
    propanediol butyl ether 273.67
    triethyl orthoformate 158.95
    p-tert-butyltoluene 66.0
    methyl 4-tert-butylbenzoate 232.04
    morpholine 1880.55
    tert-butylamine 448.46
    n-dodecanol 61.83
    dimethoxymethane 1484.07
    ethylene carbonate 499.4
    cyrene 292.26
    2-ethoxyethyl acetate 331.94
    2-ethylhexyl acetate 259.92
    1,2,4-trichlorobenzene 490.24
    4-methylpyridine 1103.17
    dibutyl ether 171.8
    2,6-dimethyl-4-heptanol 95.83
    DEF 1188.32
    dimethyl isosorbide 481.37
    tetrachloroethylene 881.05
    eugenol 238.12
    triacetin 268.53
    span 80 232.45
    1,4-butanediol 181.89
    1,1-dichloroethane 1585.22
    2-methyl-1-pentanol 362.59
    methyl formate 670.19
    2-methyl-1-butanol 665.26
    n-decane 11.36
    butyronitrile 832.81
    3,7-dimethyl-1-octanol 129.81
    1-chlorooctane 83.65
    1-chlorotetradecane 34.85
    n-nonane 9.79
    undecane 9.3
    tert-butylcyclohexane 27.3
    cyclooctane 13.47
    cyclopentanol 814.33
    tetrahydropyran 1620.28
    tert-amyl methyl ether 438.86
    2,5,8-trioxanonane 528.95
    1-hexene 174.36
    2-isopropoxyethanol 368.59
    2,2,2-trifluoroethanol 165.11
    methyl butyrate 574.7

    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