Allyl 3,5,5-trimethylhexanoate

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  • Identifiers

    CAS number
    71500-37-3

    Molecular formula
    C12H22O2

    SMILES
    CC(CC(=O)OCC=C)CC(C)(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 92.71%
    Apple 56.2%
    Herbal 47.98%
    Pineapple 45.82%
    Sweet 40.0%
    Winey 36.4%
    Green 33.86%
    Spicy 32.7%
    Tropical 32.22%
    Berry 31.82%

     

    Flavor
    Fruity 74.44%
    Green 63.49%
    Sweet 44.56%
    Tropical 43.61%
    Apple 39.45%
    Berry 35.52%
    Herbal 35.15%
    Pineapple 33.96%
    Banana 31.1%
    Floral 30.24%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.6 (neutral)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point

    • 84.78 ˚C est.

  • Synonyms

    • Allyl 3,5,5-trimethylhexanoate
    • 71500-37-3
    • EINECS 275-536-3
    • prop-2-enyl 3,5,5-trimethylhexanoate
    • Hexanoic acid, 3,5,5-trimethyl-, 2-propenyl ester
    • 71500-21-5
    • DTXSID401015812
    • 2-Propenyl 3,5,5-trimethylhexanoate
    • 3,5,5-Trimethylhexanoic acid allyl ester
    • BRN 2079208
    • HEXANOIC ACID, 3,5,5-TRIMETHYL-, ALLYL ESTER
    • SCHEMBL3505818
    • allyl 3,5,5-trimethyl hexanoate
    • NSXNWIWVNIJLHK-UHFFFAOYSA-N
    • DTXCID901419027
    • AKOS006237135
    • NS00011955
    • Hexanoic acid,3,5,5-trimethyl-,2-propen-1-yl ester
    • 275-536-3

  • Applications

    Allyl 3,5,5-trimethylhexanoate, CAS 71500-37-3, is an allyl ester of 3,5,5-trimethylhexanoic acid and is primarily used in the fragrance and cosmetics industries as a fragrance ingredient and fixative; it is also considered as a potential building block for fragrance synthesis in personal care formulations, providing aroma enhancement and scent stability; in the specialty chemicals sector it is used as a plasticizer and processing aid for polymers and plastics, as well as a component in coatings and inks to improve flexibility and processing characteristics; in household and cleaning products it can serve as a fragrance component to impart a fresh scent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1556.2
    methanol 1612.08
    isopropanol 1236.43
    water 1.52
    ethyl acetate 1655.13
    n-propanol 1244.6
    acetone 1449.03
    n-butanol 1387.88
    acetonitrile 734.36
    DMF 1733.87
    toluene 707.06
    isobutanol 1163.87
    1,4-dioxane 1636.76
    methyl acetate 1258.06
    THF 3290.43
    2-butanone 1342.5
    n-pentanol 855.33
    sec-butanol 1206.81
    n-hexane 394.48
    ethylene glycol 226.68
    NMP 2321.07
    cyclohexane 493.99
    DMSO 1047.93
    n-butyl acetate 1738.98
    n-octanol 692.23
    chloroform 2652.73
    n-propyl acetate 961.12
    acetic acid 1812.9
    dichloromethane 1912.02
    cyclohexanone 2360.77
    propylene glycol 505.15
    isopropyl acetate 1371.23
    DMAc 1793.91
    2-ethoxyethanol 848.69
    isopentanol 1373.76
    n-heptane 255.97
    ethyl formate 879.79
    1,2-dichloroethane 1415.36
    n-hexanol 1892.22
    2-methoxyethanol 1548.05
    isobutyl acetate 822.68
    tetrachloromethane 463.52
    n-pentyl acetate 916.34
    transcutol 3519.09
    n-heptanol 652.88
    ethylbenzene 457.81
    MIBK 1156.56
    2-propoxyethanol 2007.55
    tert-butanol 1764.59
    MTBE 1850.21
    2-butoxyethanol 924.07
    propionic acid 1263.64
    o-xylene 568.98
    formic acid 470.08
    diethyl ether 1322.26
    m-xylene 695.01
    p-xylene 611.3
    chlorobenzene 958.02
    dimethyl carbonate 504.51
    n-octane 100.3
    formamide 380.09
    cyclopentanone 2223.96
    2-pentanone 1428.06
    anisole 753.62
    cyclopentyl methyl ether 2039.46
    gamma-butyrolactone 2425.28
    1-methoxy-2-propanol 1441.4
    pyridine 1215.36
    3-pentanone 1012.03
    furfural 1698.66
    n-dodecane 70.13
    diethylene glycol 962.34
    diisopropyl ether 691.23
    tert-amyl alcohol 1659.71
    acetylacetone 1394.24
    n-hexadecane 79.7
    acetophenone 743.7
    methyl propionate 1155.81
    isopentyl acetate 1818.65
    trichloroethylene 2720.87
    n-nonanol 564.52
    cyclohexanol 1613.93
    benzyl alcohol 586.94
    2-ethylhexanol 1129.17
    isooctanol 531.93
    dipropyl ether 901.73
    1,2-dichlorobenzene 885.9
    ethyl lactate 460.9
    propylene carbonate 1661.04
    n-methylformamide 804.23
    2-pentanol 1163.57
    n-pentane 324.35
    1-propoxy-2-propanol 1539.85
    1-methoxy-2-propyl acetate 1708.9
    2-(2-methoxypropoxy) propanol 947.06
    mesitylene 494.18
    ε-caprolactone 2349.41
    p-cymene 431.34
    epichlorohydrin 2373.45
    1,1,1-trichloroethane 1916.67
    2-aminoethanol 567.13
    morpholine-4-carbaldehyde 1983.53
    sulfolane 2280.22
    2,2,4-trimethylpentane 235.67
    2-methyltetrahydrofuran 2803.68
    n-hexyl acetate 1673.01
    isooctane 190.83
    2-(2-butoxyethoxy)ethanol 1215.0
    sec-butyl acetate 878.28
    tert-butyl acetate 1676.05
    decalin 284.02
    glycerin 537.72
    diglyme 1772.88
    acrylic acid 890.71
    isopropyl myristate 532.01
    n-butyric acid 2008.38
    acetyl acetate 1172.45
    di(2-ethylhexyl) phthalate 486.08
    ethyl propionate 839.52
    nitromethane 1702.58
    1,2-diethoxyethane 1163.99
    benzonitrile 751.14
    trioctyl phosphate 365.47
    1-bromopropane 1146.64
    gamma-valerolactone 2743.59
    n-decanol 396.09
    triethyl phosphate 425.39
    4-methyl-2-pentanol 801.35
    propionitrile 746.21
    vinylene carbonate 1227.97
    1,1,2-trichlorotrifluoroethane 1751.92
    DMS 987.6
    cumene 379.63
    2-octanol 475.64
    2-hexanone 959.01
    octyl acetate 672.74
    limonene 797.11
    1,2-dimethoxyethane 1430.97
    ethyl orthosilicate 455.87
    tributyl phosphate 505.51
    diacetone alcohol 1508.9
    N,N-dimethylaniline 589.24
    acrylonitrile 749.36
    aniline 718.83
    1,3-propanediol 866.78
    bromobenzene 959.0
    dibromomethane 1443.73
    1,1,2,2-tetrachloroethane 2340.61
    2-methyl-cyclohexyl acetate 1005.21
    tetrabutyl urea 567.0
    diisobutyl methanol 548.2
    2-phenylethanol 929.19
    styrene 475.19
    dioctyl adipate 676.14
    dimethyl sulfate 707.57
    ethyl butyrate 942.1
    methyl lactate 618.0
    butyl lactate 783.68
    diethyl carbonate 593.74
    propanediol butyl ether 927.4
    triethyl orthoformate 720.74
    p-tert-butyltoluene 432.62
    methyl 4-tert-butylbenzoate 822.79
    morpholine 2210.68
    tert-butylamine 1217.77
    n-dodecanol 295.33
    dimethoxymethane 1150.2
    ethylene carbonate 1151.62
    cyrene 730.14
    2-ethoxyethyl acetate 1086.15
    2-ethylhexyl acetate 1404.34
    1,2,4-trichlorobenzene 1050.07
    4-methylpyridine 1537.78
    dibutyl ether 838.29
    2,6-dimethyl-4-heptanol 548.2
    DEF 1491.46
    dimethyl isosorbide 1532.56
    tetrachloroethylene 1484.28
    eugenol 663.17
    triacetin 1061.37
    span 80 894.09
    1,4-butanediol 325.31
    1,1-dichloroethane 1727.11
    2-methyl-1-pentanol 925.71
    methyl formate 739.48
    2-methyl-1-butanol 1296.54
    n-decane 132.68
    butyronitrile 991.98
    3,7-dimethyl-1-octanol 762.35
    1-chlorooctane 527.39
    1-chlorotetradecane 201.91
    n-nonane 140.4
    undecane 91.99
    tert-butylcyclohexane 292.68
    cyclooctane 202.34
    cyclopentanol 1393.7
    tetrahydropyran 2296.55
    tert-amyl methyl ether 1542.8
    2,5,8-trioxanonane 1099.25
    1-hexene 823.82
    2-isopropoxyethanol 731.46
    2,2,2-trifluoroethanol 568.08
    methyl butyrate 1144.04

    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