Allyl cyclohexaneacetate

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  • Identifiers

    CAS number
    4728-82-9

    Molecular formula
    C11H18O2

    SMILES
    C=CCOC(=O)CC1CCCCC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 94.75%
    Pineapple 79.98%
    Sweet 76.94%
    Waxy 51.97%
    Apple 48.07%
    Green 47.75%
    Peach 46.44%
    Tropical 46.37%
    Apricot 44.83%
    Pear 40.46%

     

    Flavor
    Fruity 66.32%
    Pineapple 34.17%
    Fruit 29.17%
    Tropical 28.86%
    Berry 27.45%
    Fatty 24.43%
    Cheese 24.17%
    Green 22.7%
    Sweet 21.39%
    Oily 20.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.25 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 60.00 to 63.00 °C. @ 1.00 mm Hg

    Flash point

    • 102.77 ˚C est.

    Solubility expt.

    • Soluble in ethanol and oils
    • 1ml in 4ml 80% ethanol (in ethanol)

  • Synonyms

    • Allyl cyclohexylacetate
    • Allyl cyclohexaneacetate
    • 4728-82-9
    • ALLYLCYCLOHEXANE ACETATE
    • Cyclohexylacetic acid allyl ester
    • 2-Propenyl cyclohexaneacetate
    • Cyclohexaneacetic acid, 2-propenyl ester
    • FEMA No. 2023
    • prop-2-enyl 2-cyclohexylacetate
    • Allyl hexahydrophenylacetate
    • Cyclohexaneacetic acid, allyl ester
    • Acetic acid, cyclohexyl-, allyl ester
    • 2-Propen-1-yl cyclohexaneacetate
    • EINECS 225-230-0
    • BRN 2575626
    • Cyclohexaneacetic acid, 2-propen-1-yl ester
    • UNII-M6J8835739
    • prop-2-en-1-yl 2-cyclohexylacetate
    • DTXSID9063580
    • M6J8835739
    • 4-09-00-00039 (Beilstein Handbook Reference)
    • ALLYL CYCLOHEXANEACETATE [FHFI]
    • allyl cyclohexyl acetate
    • SCHEMBL21059
    • DTXCID0040547
    • FEMA 2023
    • CHEBI:195881
    • UECFOOSFSUDPOR-UHFFFAOYSA-N
    • AKOS006243398
    • NS00021165
    • Q27283556
    • 225-230-0

  • Applications

    Allyl cyclohexaneacetate, CAS 4728-82-9, is primarily used as a fragrance ingredient in perfumery and cosmetics, contributing a distinct aroma and sometimes serving as a fixative to extend scent. It is commonly found in personal care products such as perfumes, lotions, and other scented formulations, as well as in household products like air fresheners and cleaners to impart fragrance. In industrial manufacturing, it may be used as an intermediate in the synthesis of aroma chemicals or related specialty compounds. It may also be evaluated for use as a fragrance additive in coatings or polymer formulations where odor performance is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 706.7
    methanol 679.3
    isopropanol 622.86
    water 0.1
    ethyl acetate 661.5
    n-propanol 550.69
    acetone 967.72
    n-butanol 534.72
    acetonitrile 518.51
    DMF 1029.37
    toluene 316.57
    isobutanol 429.64
    1,4-dioxane 913.43
    methyl acetate 509.8
    THF 1467.89
    2-butanone 664.15
    n-pentanol 338.94
    sec-butanol 460.55
    n-hexane 62.38
    ethylene glycol 71.14
    NMP 607.52
    cyclohexane 134.84
    DMSO 1024.51
    n-butyl acetate 561.95
    n-octanol 158.36
    chloroform 1806.31
    n-propyl acetate 367.35
    acetic acid 528.05
    dichloromethane 1408.51
    cyclohexanone 1022.24
    propylene glycol 159.43
    isopropyl acetate 428.45
    DMAc 648.34
    2-ethoxyethanol 343.51
    isopentanol 477.23
    n-heptane 32.64
    ethyl formate 371.93
    1,2-dichloroethane 980.19
    n-hexanol 437.16
    2-methoxyethanol 632.16
    isobutyl acetate 247.14
    tetrachloromethane 147.91
    n-pentyl acetate 256.14
    transcutol 1595.05
    n-heptanol 142.33
    ethylbenzene 181.66
    MIBK 369.61
    2-propoxyethanol 563.76
    tert-butanol 672.08
    MTBE 499.49
    2-butoxyethanol 274.34
    propionic acid 395.22
    o-xylene 184.86
    formic acid 105.4
    diethyl ether 522.31
    m-xylene 221.3
    p-xylene 230.54
    chlorobenzene 550.61
    dimethyl carbonate 161.99
    n-octane 15.74
    formamide 160.13
    cyclopentanone 1007.31
    2-pentanone 580.13
    anisole 348.53
    cyclopentyl methyl ether 520.92
    gamma-butyrolactone 953.05
    1-methoxy-2-propanol 547.54
    pyridine 932.77
    3-pentanone 363.7
    furfural 804.96
    n-dodecane 15.41
    diethylene glycol 340.07
    diisopropyl ether 158.29
    tert-amyl alcohol 448.71
    acetylacetone 632.12
    n-hexadecane 18.06
    acetophenone 322.73
    methyl propionate 400.2
    isopentyl acetate 469.92
    trichloroethylene 1802.52
    n-nonanol 141.88
    cyclohexanol 474.62
    benzyl alcohol 280.28
    2-ethylhexanol 231.0
    isooctanol 129.24
    dipropyl ether 251.84
    1,2-dichlorobenzene 452.38
    ethyl lactate 161.5
    propylene carbonate 566.54
    n-methylformamide 346.1
    2-pentanol 377.7
    n-pentane 49.12
    1-propoxy-2-propanol 445.68
    1-methoxy-2-propyl acetate 450.73
    2-(2-methoxypropoxy) propanol 325.93
    mesitylene 141.12
    ε-caprolactone 720.35
    p-cymene 110.72
    epichlorohydrin 1136.25
    1,1,1-trichloroethane 829.71
    2-aminoethanol 195.63
    morpholine-4-carbaldehyde 636.03
    sulfolane 953.22
    2,2,4-trimethylpentane 29.03
    2-methyltetrahydrofuran 878.68
    n-hexyl acetate 371.05
    isooctane 29.13
    2-(2-butoxyethoxy)ethanol 445.41
    sec-butyl acetate 267.63
    tert-butyl acetate 419.07
    decalin 57.93
    glycerin 178.8
    diglyme 775.12
    acrylic acid 308.41
    isopropyl myristate 146.91
    n-butyric acid 772.66
    acetyl acetate 392.06
    di(2-ethylhexyl) phthalate 142.73
    ethyl propionate 304.5
    nitromethane 745.79
    1,2-diethoxyethane 486.1
    benzonitrile 463.66
    trioctyl phosphate 97.98
    1-bromopropane 559.25
    gamma-valerolactone 1015.09
    n-decanol 104.12
    triethyl phosphate 132.25
    4-methyl-2-pentanol 222.34
    propionitrile 477.95
    vinylene carbonate 519.34
    1,1,2-trichlorotrifluoroethane 617.76
    DMS 283.12
    cumene 124.31
    2-octanol 106.73
    2-hexanone 391.19
    octyl acetate 177.74
    limonene 168.88
    1,2-dimethoxyethane 699.22
    ethyl orthosilicate 128.46
    tributyl phosphate 128.61
    diacetone alcohol 431.16
    N,N-dimethylaniline 211.21
    acrylonitrile 537.16
    aniline 360.89
    1,3-propanediol 352.31
    bromobenzene 605.2
    dibromomethane 966.89
    1,1,2,2-tetrachloroethane 1522.91
    2-methyl-cyclohexyl acetate 244.42
    tetrabutyl urea 158.61
    diisobutyl methanol 145.97
    2-phenylethanol 298.18
    styrene 257.65
    dioctyl adipate 209.87
    dimethyl sulfate 235.82
    ethyl butyrate 329.22
    methyl lactate 213.29
    butyl lactate 225.18
    diethyl carbonate 228.87
    propanediol butyl ether 276.93
    triethyl orthoformate 217.28
    p-tert-butyltoluene 107.72
    methyl 4-tert-butylbenzoate 259.82
    morpholine 1051.29
    tert-butylamine 403.22
    n-dodecanol 80.19
    dimethoxymethane 492.35
    ethylene carbonate 444.04
    cyrene 232.01
    2-ethoxyethyl acetate 342.64
    2-ethylhexyl acetate 342.68
    1,2,4-trichlorobenzene 512.17
    4-methylpyridine 782.76
    dibutyl ether 242.61
    2,6-dimethyl-4-heptanol 145.97
    DEF 523.37
    dimethyl isosorbide 470.52
    tetrachloroethylene 818.17
    eugenol 265.46
    triacetin 328.84
    span 80 292.26
    1,4-butanediol 123.92
    1,1-dichloroethane 1038.53
    2-methyl-1-pentanol 306.87
    methyl formate 264.38
    2-methyl-1-butanol 369.78
    n-decane 24.5
    butyronitrile 584.56
    3,7-dimethyl-1-octanol 197.79
    1-chlorooctane 120.32
    1-chlorotetradecane 51.68
    n-nonane 22.66
    undecane 18.73
    tert-butylcyclohexane 48.61
    cyclooctane 35.97
    cyclopentanol 477.94
    tetrahydropyran 1060.27
    tert-amyl methyl ether 300.53
    2,5,8-trioxanonane 520.62
    1-hexene 265.09
    2-isopropoxyethanol 276.16
    2,2,2-trifluoroethanol 128.03
    methyl butyrate 448.98

    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