2,4-Hexadienoic acid, cyclohexyl ester

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  • Identifiers

    CAS number
    16899-71-1

    Molecular formula
    C12H18O2

    SMILES
    C/C=C/C=C/C(=O)OC1CCCCC1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.2%
    Green 70.8%
    Tropical 59.53%
    Sweet 59.2%
    Pineapple 49.73%
    Pear 41.05%
    Waxy 38.88%
    Apple 36.05%
    Fresh 35.64%
    Peach 35.17%

     

    Flavor
    Spicy 29.28%
    Sweet 28.59%
    Fatty 25.45%
    Spice 22.45%
    Cinnamon 22.13%
    Oily 21.05%
    Herbal 19.77%
    Basil 19.24%
    Red hots 19.23%
    Cucumber skin 18.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.33 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 121.62 ˚C est.

  • Synonyms

    • 2,4-Hexadienoic acid, cyclohexyl ester
    • 16899-71-1
    • RefChem:1059827
    • Cyclohexyl sorbate
    • Sorbic acid, cyclohexyl ester
    • BRN 4981924
    • cyclohexane sorbate
    • SCHEMBL1655802
    • 16899-71-1

  • Applications

    2,4-Hexadienoic acid, cyclohexyl ester (CAS 16899-71-1) is primarily used as an industrial intermediate and building block in organic synthesis, serving as a precursor for specialty esters and conjugated-diene-containing monomers; in polymers and coatings it can function as a reactive monomer or crosslinking agent for unsaturated polyester resins and UV-curable coatings, enabling network formation and improved adhesion; in adhesive formulations it can act as a crosslinkable component or processing aid; and in general industrial manufacturing it may be evaluated as a precursor for specialty esters and other chemicals, depending on formulation goals and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 873.98
    methanol 730.14
    isopropanol 634.4
    water 0.05
    ethyl acetate 1159.54
    n-propanol 643.76
    acetone 1446.64
    n-butanol 653.92
    acetonitrile 903.19
    DMF 1487.55
    toluene 702.48
    isobutanol 517.65
    1,4-dioxane 1135.4
    methyl acetate 821.94
    THF 2076.28
    2-butanone 1100.99
    n-pentanol 424.49
    sec-butanol 602.37
    n-hexane 156.03
    ethylene glycol 62.33
    NMP 1290.21
    cyclohexane 298.65
    DMSO 1442.01
    n-butyl acetate 925.32
    n-octanol 213.17
    chloroform 3251.46
    n-propyl acetate 603.06
    acetic acid 599.82
    dichloromethane 3275.63
    cyclohexanone 1703.01
    propylene glycol 148.71
    isopropyl acetate 709.27
    DMAc 1088.14
    2-ethoxyethanol 403.76
    isopentanol 595.92
    n-heptane 66.55
    ethyl formate 511.29
    1,2-dichloroethane 2229.04
    n-hexanol 548.84
    2-methoxyethanol 730.75
    isobutyl acetate 383.61
    tetrachloromethane 283.77
    n-pentyl acetate 429.42
    transcutol 2200.74
    n-heptanol 187.02
    ethylbenzene 318.69
    MIBK 588.27
    2-propoxyethanol 682.54
    tert-butanol 719.81
    MTBE 814.59
    2-butoxyethanol 337.21
    propionic acid 481.24
    o-xylene 326.3
    formic acid 107.53
    diethyl ether 994.43
    m-xylene 385.31
    p-xylene 389.92
    chlorobenzene 1011.24
    dimethyl carbonate 294.55
    n-octane 30.25
    formamide 214.76
    cyclopentanone 1768.11
    2-pentanone 1016.4
    anisole 562.89
    cyclopentyl methyl ether 984.07
    gamma-butyrolactone 1648.79
    1-methoxy-2-propanol 672.58
    pyridine 1540.48
    3-pentanone 729.32
    furfural 1137.41
    n-dodecane 27.62
    diethylene glycol 384.93
    diisopropyl ether 310.04
    tert-amyl alcohol 589.74
    acetylacetone 1000.16
    n-hexadecane 32.78
    acetophenone 520.4
    methyl propionate 767.37
    isopentyl acetate 761.43
    trichloroethylene 3562.98
    n-nonanol 187.67
    cyclohexanol 692.21
    benzyl alcohol 388.02
    2-ethylhexanol 345.56
    isooctanol 167.85
    dipropyl ether 405.92
    1,2-dichlorobenzene 818.06
    ethyl lactate 218.71
    propylene carbonate 899.06
    n-methylformamide 478.03
    2-pentanol 527.31
    n-pentane 119.49
    1-propoxy-2-propanol 555.12
    1-methoxy-2-propyl acetate 655.22
    2-(2-methoxypropoxy) propanol 428.93
    mesitylene 231.31
    ε-caprolactone 1211.73
    p-cymene 173.89
    epichlorohydrin 2037.5
    1,1,1-trichloroethane 1635.9
    2-aminoethanol 191.94
    morpholine-4-carbaldehyde 922.97
    sulfolane 1705.7
    2,2,4-trimethylpentane 60.02
    2-methyltetrahydrofuran 1583.06
    n-hexyl acetate 624.9
    isooctane 52.7
    2-(2-butoxyethoxy)ethanol 570.9
    sec-butyl acetate 449.29
    tert-butyl acetate 671.91
    decalin 118.34
    glycerin 166.87
    diglyme 999.42
    acrylic acid 374.34
    isopropyl myristate 232.77
    n-butyric acid 917.84
    acetyl acetate 655.74
    di(2-ethylhexyl) phthalate 213.02
    ethyl propionate 557.17
    nitromethane 1066.28
    1,2-diethoxyethane 808.36
    benzonitrile 681.17
    trioctyl phosphate 141.99
    1-bromopropane 1301.55
    gamma-valerolactone 1445.33
    n-decanol 139.06
    triethyl phosphate 210.2
    4-methyl-2-pentanol 292.82
    propionitrile 724.19
    vinylene carbonate 783.39
    1,1,2-trichlorotrifluoroethane 918.35
    DMS 476.37
    cumene 198.31
    2-octanol 146.6
    2-hexanone 635.13
    octyl acetate 286.97
    limonene 291.09
    1,2-dimethoxyethane 889.59
    ethyl orthosilicate 198.11
    tributyl phosphate 201.05
    diacetone alcohol 576.62
    N,N-dimethylaniline 348.53
    acrylonitrile 832.28
    aniline 622.92
    1,3-propanediol 367.24
    bromobenzene 1241.51
    dibromomethane 2253.45
    1,1,2,2-tetrachloroethane 2866.94
    2-methyl-cyclohexyl acetate 382.81
    tetrabutyl urea 251.13
    diisobutyl methanol 198.07
    2-phenylethanol 413.73
    styrene 468.68
    dioctyl adipate 338.91
    dimethyl sulfate 402.07
    ethyl butyrate 540.81
    methyl lactate 284.76
    butyl lactate 307.49
    diethyl carbonate 365.18
    propanediol butyl ether 336.52
    triethyl orthoformate 318.09
    p-tert-butyltoluene 164.78
    methyl 4-tert-butylbenzoate 369.86
    morpholine 1444.07
    tert-butylamine 485.38
    n-dodecanol 107.57
    dimethoxymethane 808.76
    ethylene carbonate 671.09
    cyrene 325.75
    2-ethoxyethyl acetate 562.1
    2-ethylhexyl acetate 568.41
    1,2,4-trichlorobenzene 924.88
    4-methylpyridine 1457.05
    dibutyl ether 425.81
    2,6-dimethyl-4-heptanol 198.07
    DEF 964.76
    dimethyl isosorbide 703.47
    tetrachloroethylene 1453.98
    eugenol 360.79
    triacetin 483.18
    span 80 393.34
    1,4-butanediol 128.84
    1,1-dichloroethane 2083.81
    2-methyl-1-pentanol 412.87
    methyl formate 358.7
    2-methyl-1-butanol 531.35
    n-decane 44.72
    butyronitrile 918.12
    3,7-dimethyl-1-octanol 261.02
    1-chlorooctane 219.78
    1-chlorotetradecane 87.21
    n-nonane 42.7
    undecane 34.13
    tert-butylcyclohexane 92.92
    cyclooctane 77.68
    cyclopentanol 636.73
    tetrahydropyran 1647.88
    tert-amyl methyl ether 549.89
    2,5,8-trioxanonane 682.16
    1-hexene 535.0
    2-isopropoxyethanol 345.57
    2,2,2-trifluoroethanol 142.98
    methyl butyrate 769.17

    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