Allyl cyclohexanepropionate

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  • Identifiers

    CAS number
    2705-87-5

    Molecular formula
    C12H20O2

    SMILES
    C=CCOC(=O)CCC1CCCCC1

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fruity 94.69%
    Pineapple 79.98%
    Sweet 79.72%
    Waxy 53.16%
    Peach 51.94%
    Apricot 46.79%
    Green 45.93%
    Tropical 45.24%
    Apple 43.36%
    Pear 41.32%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.64 (neutral)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 91.00 °C. @ 1.00 mm Hg

    Flash point est.
    118.11 ˚C

    Solubility expt.

    • Soluble in ether, higher oils and fatty oils. Insoluble in glycerine and water
    • 1ml in 4ml 80% ethanol (in ethanol)

  • Synonyms

    • 2705-87-5
    • Allyl 3-cyclohexylpropanoate
    • Allyl cyclohexanepropionate
    • Allyl cyclohexylpropionate
    • Cyclohexanepropanoic acid, 2-propenyl ester
    • Allyl 3-cyclohexylpropionate
    • 3-Allylcyclohexyl propionate
    • Allyl hexahydrophenylpropionate
    • Prop-2-en-1-yl 3-cyclohexylpropanoate
    • prop-2-enyl 3-cyclohexylpropanoate
    • Allyl beta-cyclohexylpropionate
    • FEMA No. 2026
    • 2-Propenyl cyclohexanepropanoate
    • CYCLOHEXANEPROPIONIC ACID, ALLYL ESTER
    • 2-Propenyl 3-cyclohexylpropanoate
    • Cyclohexanol, 3-allyl-, propionate
    • Ananolide
    • 2-Propen-1-yl cyclohexanepropionate
    • EINECS 220-292-5
    • BRN 2254663
    • DTXSID8044755
    • AI3-13233
    • H4W9H3L241
    • Cyclohexanepropanoic acid, 2-propen-1-yl ester
    • allyl cyclohexane propionate
    • allyl-3-cyclohexanepropionate
    • allyl-3-cyclohexyl propionate
    • DTXCID6024755
    • CHEBI:31188
    • EC 220-292-5
    • 4-09-00-00056 (Beilstein Handbook Reference)
    • ALLYL .BETA.-CYCLOHEXYLPROPIONATE
    • ALLYL CYCLOHEXANEPROPIONATE [FCC]
    • ALLYL CYCLOHEXANEPROPIONATE [FHFI]
    • 3-Cyclohexylpropionic Acid Allyl Ester
    • UNII-H4W9H3L241
    • MFCD00059557
    • allyl cyclohexylpropanoate
    • SCHEMBL19629
    • Allyl 3-cyclohexane propanoate
    • Allyl 3-cyclohexylpropanoate #
    • CHEMBL3184129
    • FEMA 2026
    • Allyl cyclohexanepropionate, 98%
    • Tox21_301782
    • Cyclohexanepropionic Acid Allyl Ester
    • LMFA07010775
    • AKOS001584971
    • CS-W015700
    • NCGC00256109-01
    • AS-59331
    • DA-42968
    • CAS-2705-87-5
    • EU-0066821
    • NS00007252
    • Allyl cyclohexanepropionate, >=98%, FCC, FG
    • Allyl cyclohexanepropionate, analytical standard
    • D70161
    • Propanoic acid, 3-cyclohexyl, 2-propenyl ester
    • PROPANOIC ACID,3-CYCLOHEXYL,ALLYL ESTER
    • SR-01000389378
    • SR-01000389378-1
    • Q15726034
    • 220-292-5
    • InChI=1/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H

  • Applications

    Allyl cyclohexanepropionate (CAS 2705-87-5) is a sweet, fruity ester with a ripe pineapple-like floral nuance, widely used in perfumery from fine fragrances to personal-care products (shampoos, shower gels, lotions, deodorants), household cleaners and fabric care, as well as air-care items and scented candles; in the food industry it is added at trace levels to create, enhance or round off tropical fruit notes in candies, beverages and bakery goods; its good thermal stability and excellent blending properties with aldehydes, lactones and natural essential oils make it a versatile modifier in citrus, green, fougère and chypre accords, typically dosed at 0.05–5 % depending on the matrix and within IFRA limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 890.17
    methanol 804.05
    isopropanol 617.65
    water 0.02
    ethyl acetate 1888.8
    n-propanol 621.72
    acetone 1585.48
    n-butanol 601.22
    acetonitrile 914.74
    DMF 1246.3
    toluene 764.48
    isobutanol 428.5
    1,4-dioxane 1449.65
    methyl acetate 1039.37
    THF 2439.43
    2-butanone 1366.74
    n-pentanol 393.35
    sec-butanol 513.63
    n-hexane 70.97
    ethylene glycol 54.43
    NMP 841.78
    cyclohexane 147.35
    DMSO 1628.29
    n-butyl acetate 1012.07
    n-octanol 133.23
    chloroform 2738.16
    n-propyl acetate 787.65
    acetic acid 486.21
    dichloromethane 2914.71
    cyclohexanone 1707.73
    propylene glycol 133.55
    isopropyl acetate 1016.19
    DMAc 973.64
    2-ethoxyethanol 556.84
    isopentanol 590.94
    n-heptane 31.04
    ethyl formate 606.28
    1,2-dichloroethane 2103.9
    n-hexanol 445.75
    2-methoxyethanol 928.81
    isobutyl acetate 462.62
    tetrachloromethane 223.42
    n-pentyl acetate 403.51
    transcutol 3123.65
    n-heptanol 134.29
    ethylbenzene 298.7
    MIBK 683.55
    2-propoxyethanol 770.85
    tert-butanol 692.64
    MTBE 939.48
    2-butoxyethanol 339.46
    propionic acid 437.63
    o-xylene 331.78
    formic acid 102.06
    diethyl ether 1356.98
    m-xylene 422.15
    p-xylene 336.05
    chlorobenzene 939.11
    dimethyl carbonate 288.35
    n-octane 12.32
    formamide 226.05
    cyclopentanone 1745.46
    2-pentanone 1307.77
    anisole 612.9
    cyclopentyl methyl ether 1096.19
    gamma-butyrolactone 1669.86
    1-methoxy-2-propanol 814.26
    pyridine 1670.13
    3-pentanone 832.0
    furfural 1267.04
    n-dodecane 10.98
    diethylene glycol 409.92
    diisopropyl ether 312.55
    tert-amyl alcohol 546.3
    acetylacetone 1313.97
    n-hexadecane 13.53
    acetophenone 531.3
    methyl propionate 942.98
    isopentyl acetate 821.62
    trichloroethylene 3470.15
    n-nonanol 125.29
    cyclohexanol 555.25
    benzyl alcohol 406.23
    2-ethylhexanol 273.64
    isooctanol 125.28
    dipropyl ether 390.15
    1,2-dichlorobenzene 762.7
    ethyl lactate 225.95
    propylene carbonate 892.49
    n-methylformamide 485.08
    2-pentanol 443.93
    n-pentane 56.14
    1-propoxy-2-propanol 596.94
    1-methoxy-2-propyl acetate 907.01
    2-(2-methoxypropoxy) propanol 437.35
    mesitylene 227.38
    ε-caprolactone 1252.7
    p-cymene 146.93
    epichlorohydrin 2385.75
    1,1,1-trichloroethane 1507.14
    2-aminoethanol 188.49
    morpholine-4-carbaldehyde 936.08
    sulfolane 1503.13
    2,2,4-trimethylpentane 33.97
    2-methyltetrahydrofuran 1678.97
    n-hexyl acetate 515.54
    isooctane 33.24
    2-(2-butoxyethoxy)ethanol 641.91
    sec-butyl acetate 574.73
    tert-butyl acetate 857.98
    decalin 68.9
    glycerin 157.21
    diglyme 1233.04
    acrylic acid 296.76
    isopropyl myristate 183.17
    n-butyric acid 953.8
    acetyl acetate 813.48
    di(2-ethylhexyl) phthalate 168.16
    ethyl propionate 693.01
    nitromethane 1160.45
    1,2-diethoxyethane 1155.45
    benzonitrile 662.87
    trioctyl phosphate 106.6
    1-bromopropane 1142.92
    gamma-valerolactone 1661.02
    n-decanol 90.44
    triethyl phosphate 194.26
    4-methyl-2-pentanol 261.4
    propionitrile 727.52
    vinylene carbonate 732.94
    1,1,2-trichlorotrifluoroethane 903.65
    DMS 464.13
    cumene 169.0
    2-octanol 96.14
    2-hexanone 695.18
    octyl acetate 210.82
    limonene 227.59
    1,2-dimethoxyethane 1127.71
    ethyl orthosilicate 190.33
    tributyl phosphate 164.23
    diacetone alcohol 686.41
    N,N-dimethylaniline 316.9
    acrylonitrile 817.79
    aniline 626.04
    1,3-propanediol 371.8
    bromobenzene 1151.44
    dibromomethane 1879.49
    1,1,2,2-tetrachloroethane 2644.18
    2-methyl-cyclohexyl acetate 363.24
    tetrabutyl urea 189.67
    diisobutyl methanol 167.21
    2-phenylethanol 395.5
    styrene 446.61
    dioctyl adipate 285.37
    dimethyl sulfate 392.82
    ethyl butyrate 602.36
    methyl lactate 289.64
    butyl lactate 292.67
    diethyl carbonate 370.31
    propanediol butyl ether 309.42
    triethyl orthoformate 335.61
    p-tert-butyltoluene 143.74
    methyl 4-tert-butylbenzoate 346.22
    morpholine 1812.16
    tert-butylamine 426.42
    n-dodecanol 68.17
    dimethoxymethane 966.35
    ethylene carbonate 648.78
    cyrene 300.99
    2-ethoxyethyl acetate 671.45
    2-ethylhexyl acetate 597.49
    1,2,4-trichlorobenzene 881.28
    4-methylpyridine 1464.54
    dibutyl ether 350.5
    2,6-dimethyl-4-heptanol 167.21
    DEF 1052.76
    dimethyl isosorbide 707.59
    tetrachloroethylene 1370.12
    eugenol 326.58
    triacetin 493.9
    span 80 342.55
    1,4-butanediol 121.71
    1,1-dichloroethane 1918.15
    2-methyl-1-pentanol 389.48
    methyl formate 358.21
    2-methyl-1-butanol 454.8
    n-decane 18.92
    butyronitrile 869.01
    3,7-dimethyl-1-octanol 209.23
    1-chlorooctane 128.54
    1-chlorotetradecane 47.35
    n-nonane 17.35
    undecane 13.82
    tert-butylcyclohexane 58.47
    cyclooctane 39.86
    cyclopentanol 516.8
    tetrahydropyran 1854.45
    tert-amyl methyl ether 591.88
    2,5,8-trioxanonane 762.11
    1-hexene 380.8
    2-isopropoxyethanol 439.54
    2,2,2-trifluoroethanol 119.25
    methyl butyrate 932.06

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction / Specification
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.085 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.7 %
Category 2
Products applied to the axillae
 0.025 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.7 %
Category 3
Products applied to the face/body using fingertips
 0.35 % Category 8
Products with significant anogenital exposure
 0.04 %
Category 4
Products related to fine fragrance
 0.47 % Category 9
Products with body and hand exposure, primarily rinse off
 0.92 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.12 % Category 10A
Household care products with mostly hand contact
 0.7 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.12 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 3.3 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.12 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.04 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.04 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.04 %
Category 6
Products with oral and lip exposure
 0.28 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Specification
According to the IFRA Specification Standard of Allyl esters, Allyl esters should only be used when the level of free Allylalcohol in the ester is less than 0.1%. This recommendation is based on the delayed irritant potential of Allylalcohol.
Please also refer to the IFRA Specification
Standard Allyl esters.