3,3,5-Trimethylcyclohexyl butyrate

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  • Identifiers

    CAS number
    94200-12-1

    Molecular formula
    C13H24O2

    SMILES
    CCCC(=O)OC1CC(CC(C1)(C)C)C

  • Odor profile

    Fragrance
    Fruity 94.88%
    Sweet 68.63%
    Herbal 62.13%
    Mint 54.26%
    Floral 54.02%
    Apple 42.29%
    Rose 40.74%
    Berry 37.85%
    Fresh 36.35%
    Banana 32.84%

     

    Flavor
    Fruity 62.76%
    Sweet 58.71%
    Herbal 53.19%
    Fruit 38.96%
    Tropical 35.68%
    Woody 34.93%
    Raspberry 32.72%
    Pineapple 31.84%
    Minty 31.47%
    Berry 29.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.82 (neutral)

    Molecular weight
    212.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    244°C

    Flash point

    • 102.19 ˚C est.

  • Synonyms

    • 3,3,5-Trimethylcyclohexyl butyrate
    • 94200-12-1
    • EINECS 303-489-1
    • 3,3,5-TRIMETHYLCYCLOHEXYL BUTANOATE
    • SCHEMBL272722
    • DTXSID30916185
    • UIFRJGOCMUXTRV-UHFFFAOYSA-N
    • NS00065732

  • Applications

    3,3,5-Trimethylcyclohexyl butyrate (CAS 94200-12-1) is an ester primarily used as a fragrance ingredient in perfumery; in practice it is considered an odorant in fragrance formulation and may be used to create or enhance fruity and green notes, and is commonly evaluated for applications in personal care products such as fragrances, body care products, creams and lotions. It can also appear in household products like fabric softeners and air fresheners to impart scent. In industrial manufacturing, it may be used as an aroma chemical or intermediate in fragrance synthesis and may be used as an odorant additive in coatings/inks or adhesives to introduce or modify scent characteristics. Its specific use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4471.15
    methanol 4997.06
    isopropanol 3947.41
    water 2.39
    ethyl acetate 2823.97
    n-propanol 3312.41
    acetone 3457.5
    n-butanol 3170.97
    acetonitrile 2279.07
    DMF 2765.07
    toluene 1358.25
    isobutanol 2790.2
    1,4-dioxane 4529.72
    methyl acetate 1981.67
    THF 7071.01
    2-butanone 2286.85
    n-pentanol 1707.74
    sec-butanol 2729.55
    n-hexane 718.53
    ethylene glycol 450.22
    NMP 2743.62
    cyclohexane 1312.5
    DMSO 1884.73
    n-butyl acetate 3064.19
    n-octanol 1295.31
    chloroform 6719.26
    n-propyl acetate 1545.7
    acetic acid 3505.0
    dichloromethane 4739.59
    cyclohexanone 4527.37
    propylene glycol 989.54
    isopropyl acetate 2175.36
    DMAc 1776.42
    2-ethoxyethanol 1333.39
    isopentanol 2769.18
    n-heptane 472.54
    ethyl formate 1788.59
    1,2-dichloroethane 2931.46
    n-hexanol 3681.05
    2-methoxyethanol 2837.97
    isobutyl acetate 1193.01
    tetrachloromethane 932.37
    n-pentyl acetate 1597.27
    transcutol 5327.35
    n-heptanol 1162.93
    ethylbenzene 698.26
    MIBK 1670.61
    2-propoxyethanol 3302.27
    tert-butanol 3910.12
    MTBE 3169.58
    2-butoxyethanol 1400.98
    propionic acid 2206.91
    o-xylene 794.03
    formic acid 896.54
    diethyl ether 2906.54
    m-xylene 1027.85
    p-xylene 973.32
    chlorobenzene 2075.93
    dimethyl carbonate 649.58
    n-octane 153.32
    formamide 782.12
    cyclopentanone 3709.75
    2-pentanone 2427.54
    anisole 1103.04
    cyclopentyl methyl ether 3174.13
    gamma-butyrolactone 3974.47
    1-methoxy-2-propanol 2312.28
    pyridine 2796.55
    3-pentanone 1468.43
    furfural 2828.41
    n-dodecane 110.89
    diethylene glycol 1539.22
    diisopropyl ether 1142.17
    tert-amyl alcohol 2789.07
    acetylacetone 2151.61
    n-hexadecane 130.0
    acetophenone 970.72
    methyl propionate 1615.37
    isopentyl acetate 2740.44
    trichloroethylene 5479.9
    n-nonanol 1008.29
    cyclohexanol 3433.12
    benzyl alcohol 953.91
    2-ethylhexanol 1791.93
    isooctanol 872.16
    dipropyl ether 1669.33
    1,2-dichlorobenzene 1582.66
    ethyl lactate 572.74
    propylene carbonate 2651.27
    n-methylformamide 1498.51
    2-pentanol 2265.61
    n-pentane 608.27
    1-propoxy-2-propanol 2457.1
    1-methoxy-2-propyl acetate 2221.05
    2-(2-methoxypropoxy) propanol 1145.93
    mesitylene 696.32
    ε-caprolactone 3824.18
    p-cymene 561.67
    epichlorohydrin 4120.65
    1,1,1-trichloroethane 3127.08
    2-aminoethanol 1209.61
    morpholine-4-carbaldehyde 2809.84
    sulfolane 3173.92
    2,2,4-trimethylpentane 288.25
    2-methyltetrahydrofuran 4880.82
    n-hexyl acetate 2603.02
    isooctane 269.51
    2-(2-butoxyethoxy)ethanol 1779.91
    sec-butyl acetate 1222.84
    tert-butyl acetate 2173.69
    decalin 385.34
    glycerin 962.7
    diglyme 2709.09
    acrylic acid 1525.76
    isopropyl myristate 770.78
    n-butyric acid 4031.12
    acetyl acetate 1737.08
    di(2-ethylhexyl) phthalate 606.04
    ethyl propionate 1171.02
    nitromethane 3179.0
    1,2-diethoxyethane 2031.51
    benzonitrile 1650.0
    trioctyl phosphate 489.27
    1-bromopropane 2294.79
    gamma-valerolactone 4685.02
    n-decanol 691.42
    triethyl phosphate 501.17
    4-methyl-2-pentanol 1297.59
    propionitrile 1901.75
    vinylene carbonate 2175.66
    1,1,2-trichlorotrifluoroethane 2555.47
    DMS 1158.67
    cumene 512.22
    2-octanol 859.21
    2-hexanone 1534.97
    octyl acetate 997.69
    limonene 1056.57
    1,2-dimethoxyethane 2488.49
    ethyl orthosilicate 539.08
    tributyl phosphate 655.49
    diacetone alcohol 1904.62
    N,N-dimethylaniline 683.62
    acrylonitrile 1639.08
    aniline 1505.13
    1,3-propanediol 1965.58
    bromobenzene 2117.53
    dibromomethane 3643.99
    1,1,2,2-tetrachloroethane 4508.47
    2-methyl-cyclohexyl acetate 1205.38
    tetrabutyl urea 732.69
    diisobutyl methanol 841.11
    2-phenylethanol 1425.08
    styrene 778.56
    dioctyl adipate 897.93
    dimethyl sulfate 787.46
    ethyl butyrate 1474.62
    methyl lactate 761.51
    butyl lactate 1135.97
    diethyl carbonate 839.35
    propanediol butyl ether 1439.71
    triethyl orthoformate 985.94
    p-tert-butyltoluene 553.6
    methyl 4-tert-butylbenzoate 985.35
    morpholine 5311.87
    tert-butylamine 2754.5
    n-dodecanol 497.85
    dimethoxymethane 2031.49
    ethylene carbonate 2102.31
    cyrene 807.76
    2-ethoxyethyl acetate 1694.8
    2-ethylhexyl acetate 2009.26
    1,2,4-trichlorobenzene 1738.62
    4-methylpyridine 3101.12
    dibutyl ether 1505.48
    2,6-dimethyl-4-heptanol 841.11
    DEF 2163.53
    dimethyl isosorbide 1949.97
    tetrachloroethylene 2803.98
    eugenol 845.81
    triacetin 1353.11
    span 80 1259.14
    1,4-butanediol 595.47
    1,1-dichloroethane 3620.18
    2-methyl-1-pentanol 1524.64
    methyl formate 1298.65
    2-methyl-1-butanol 2373.51
    n-decane 217.36
    butyronitrile 2948.9
    3,7-dimethyl-1-octanol 1235.72
    1-chlorooctane 867.43
    1-chlorotetradecane 309.11
    n-nonane 238.96
    undecane 146.43
    tert-butylcyclohexane 358.36
    cyclooctane 376.51
    cyclopentanol 2896.61
    tetrahydropyran 5901.29
    tert-amyl methyl ether 1904.62
    2,5,8-trioxanonane 1537.05
    1-hexene 1656.57
    2-isopropoxyethanol 1063.43
    2,2,2-trifluoroethanol 890.23
    methyl butyrate 1746.24

    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