Isobutyl cyclohexanecarboxylate

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  • Identifiers

    CAS number
    37139-85-8

    Molecular formula
    C11H20O2

    SMILES
    CC(C)COC(=O)C1CCCCC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 77.34%
    Sweet 53.82%
    Apple 44.08%
    Floral 38.52%
    Pineapple 36.32%
    Green 35.94%
    Herbal 32.19%
    Oily 29.25%
    Tropical 28.15%
    Apricot 28.0%

     

    Flavor
    Fruity 79.43%
    Pineapple 42.53%
    Fruit 41.68%
    Berry 39.57%
    Tropical 34.72%
    Apple 31.4%
    Green 28.34%
    Cheese 28.18%
    Sweet 27.22%
    Herbal 24.29%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.89 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    228°C

    Flash point

    • 92.31 ˚C est.

  • Synonyms

    • Isobutyl cyclohexanecarboxylate
    • 2-methylpropyl cyclohexanecarboxylate
    • EINECS 253-362-9
    • AI3-33529
    • Cyclohexanecarboxylic acid, 2-methylpropyl ester
    • DTXSID50958340
    • RefChem:791628
    • DTXCID501386250
    • 253-362-9
    • 37139-85-8
    • SCHEMBL2239097
    • SCHEMBL2903804
    • Isobutyl cyclohexanecarboxylate #
    • cyclohexanecarboxylic acid isobutyl ester
    • NS00056734
    • 37139-85-8

  • Applications

    Isobutyl cyclohexanecarboxylate (CAS 37139-85-8) is used primarily as a fragrance ingredient and fixative in perfumery, helping to impart warm, woody-floral notes and extend fragrance longevity. It is also employed in cosmetics and personal care products as a fragrance component, contributing to scent profiles in creams, lotions, and shower gels. In household products, it serves as a fragrance additive in cleaners, detergents, and air fresheners. In industrial manufacturing, it may function as an intermediate in the synthesis of other fragrance compounds and as a specialty ester in coatings or inks where a specific odor profile is desired. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1670.66
    methanol 1481.09
    isopropanol 1706.63
    water 0.95
    ethyl acetate 1277.18
    n-propanol 1449.84
    acetone 1649.81
    n-butanol 1623.68
    acetonitrile 1318.51
    DMF 1650.15
    toluene 796.37
    isobutanol 1375.88
    1,4-dioxane 1851.57
    methyl acetate 1035.26
    THF 2210.8
    2-butanone 1350.98
    n-pentanol 1162.63
    sec-butanol 1539.52
    n-hexane 364.67
    ethylene glycol 167.34
    NMP 1170.29
    cyclohexane 568.32
    DMSO 936.53
    n-butyl acetate 1834.64
    n-octanol 830.42
    chloroform 5178.03
    n-propyl acetate 1026.8
    acetic acid 1463.99
    dichloromethane 3359.83
    cyclohexanone 2292.6
    propylene glycol 341.47
    isopropyl acetate 994.08
    DMAc 1145.27
    2-ethoxyethanol 912.9
    isopentanol 1579.57
    n-heptane 195.56
    ethyl formate 1090.79
    1,2-dichloroethane 2070.14
    n-hexanol 1491.35
    2-methoxyethanol 1316.4
    isobutyl acetate 762.78
    tetrachloromethane 690.83
    n-pentyl acetate 1013.72
    transcutol 2690.74
    n-heptanol 778.51
    ethylbenzene 593.12
    MIBK 864.89
    2-propoxyethanol 1369.69
    tert-butanol 1752.06
    MTBE 1445.86
    2-butoxyethanol 1047.11
    propionic acid 994.24
    o-xylene 531.56
    formic acid 339.67
    diethyl ether 1088.91
    m-xylene 546.57
    p-xylene 851.27
    chlorobenzene 1471.13
    dimethyl carbonate 310.96
    n-octane 123.89
    formamide 432.07
    cyclopentanone 1952.76
    2-pentanone 1276.18
    anisole 885.98
    cyclopentyl methyl ether 1028.76
    gamma-butyrolactone 1858.22
    1-methoxy-2-propanol 1046.24
    pyridine 2149.99
    3-pentanone 762.05
    furfural 1985.26
    n-dodecane 93.62
    diethylene glycol 714.19
    diisopropyl ether 434.02
    tert-amyl alcohol 1503.47
    acetylacetone 1085.29
    n-hexadecane 108.42
    acetophenone 910.75
    methyl propionate 731.29
    isopentyl acetate 1673.91
    trichloroethylene 4174.93
    n-nonanol 678.34
    cyclohexanol 1510.34
    benzyl alcohol 805.81
    2-ethylhexanol 947.43
    isooctanol 695.82
    dipropyl ether 748.31
    1,2-dichlorobenzene 1253.22
    ethyl lactate 414.78
    propylene carbonate 1361.88
    n-methylformamide 861.19
    2-pentanol 1229.1
    n-pentane 263.09
    1-propoxy-2-propanol 1194.69
    1-methoxy-2-propyl acetate 959.09
    2-(2-methoxypropoxy) propanol 763.05
    mesitylene 392.62
    ε-caprolactone 1902.09
    p-cymene 413.88
    epichlorohydrin 2182.54
    1,1,1-trichloroethane 2243.08
    2-aminoethanol 475.72
    morpholine-4-carbaldehyde 1349.09
    sulfolane 1509.4
    2,2,4-trimethylpentane 149.65
    2-methyltetrahydrofuran 1716.13
    n-hexyl acetate 1341.82
    isooctane 135.83
    2-(2-butoxyethoxy)ethanol 1093.34
    sec-butyl acetate 752.91
    tert-butyl acetate 900.05
    decalin 257.77
    glycerin 373.56
    diglyme 1837.42
    acrylic acid 810.93
    isopropyl myristate 506.39
    n-butyric acid 2041.91
    acetyl acetate 821.05
    di(2-ethylhexyl) phthalate 427.1
    ethyl propionate 761.47
    nitromethane 1585.67
    1,2-diethoxyethane 1136.21
    benzonitrile 1557.7
    trioctyl phosphate 322.08
    1-bromopropane 1483.5
    gamma-valerolactone 2294.62
    n-decanol 467.58
    triethyl phosphate 363.56
    4-methyl-2-pentanol 737.32
    propionitrile 1301.07
    vinylene carbonate 1300.46
    1,1,2-trichlorotrifluoroethane 1460.81
    DMS 651.42
    cumene 441.53
    2-octanol 658.02
    2-hexanone 1116.58
    octyl acetate 630.73
    limonene 578.12
    1,2-dimethoxyethane 1682.78
    ethyl orthosilicate 373.6
    tributyl phosphate 414.41
    diacetone alcohol 875.33
    N,N-dimethylaniline 603.95
    acrylonitrile 1353.24
    aniline 939.48
    1,3-propanediol 950.08
    bromobenzene 1614.38
    dibromomethane 2549.53
    1,1,2,2-tetrachloroethane 3631.93
    2-methyl-cyclohexyl acetate 743.26
    tetrabutyl urea 490.92
    diisobutyl methanol 552.7
    2-phenylethanol 913.35
    styrene 740.65
    dioctyl adipate 630.49
    dimethyl sulfate 371.87
    ethyl butyrate 967.64
    methyl lactate 394.27
    butyl lactate 806.19
    diethyl carbonate 660.3
    propanediol butyl ether 926.8
    triethyl orthoformate 649.76
    p-tert-butyltoluene 390.17
    methyl 4-tert-butylbenzoate 758.54
    morpholine 2028.53
    tert-butylamine 1276.11
    n-dodecanol 344.7
    dimethoxymethane 756.18
    ethylene carbonate 1140.32
    cyrene 527.51
    2-ethoxyethyl acetate 964.34
    2-ethylhexyl acetate 1230.43
    1,2,4-trichlorobenzene 1349.46
    4-methylpyridine 2195.37
    dibutyl ether 949.35
    2,6-dimethyl-4-heptanol 552.7
    DEF 1177.69
    dimethyl isosorbide 999.28
    tetrachloroethylene 2262.02
    eugenol 755.97
    triacetin 812.45
    span 80 828.97
    1,4-butanediol 419.11
    1,1-dichloroethane 2590.25
    2-methyl-1-pentanol 1115.65
    methyl formate 631.53
    2-methyl-1-butanol 1359.74
    n-decane 171.01
    butyronitrile 1968.45
    3,7-dimethyl-1-octanol 845.03
    1-chlorooctane 599.72
    1-chlorotetradecane 224.49
    n-nonane 176.54
    undecane 120.55
    tert-butylcyclohexane 238.44
    cyclooctane 164.24
    cyclopentanol 1296.1
    tetrahydropyran 2153.09
    tert-amyl methyl ether 935.46
    2,5,8-trioxanonane 1101.28
    1-hexene 1001.2
    2-isopropoxyethanol 727.68
    2,2,2-trifluoroethanol 395.42
    methyl butyrate 1249.84

    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