(1alpha,2beta,5alpha)-5-Isopropenyl-2-methylcyclohexyl isovalerate

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  • Identifiers

    CAS number
    93892-05-8

    Molecular formula
    C15H26O2

    SMILES
    C[C@H]1CC[C@@H](C[C@@H]1OC(=O)CC(C)C)C(=C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 88.82%
    Herbal 80.72%
    Sweet 70.86%
    Mint 68.28%
    Floral 50.39%
    Spicy 44.64%
    Cooling 41.62%
    Rose 40.27%
    Woody 38.8%
    Fresh 35.91%

     

    Flavor
    Herbal 46.64%
    Minty 40.68%
    Floral 37.71%
    Fruity 37.21%
    Tropical 36.01%
    Sweet 35.82%
    Mint 32.56%
    Woody 31.28%
    Fresh 28.84%
    Berry 25.39%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.9 (neutral)

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    276°C

    Flash point

    • 114.98 ˚C est.

  • Synonyms

    • (1alpha,2beta,5alpha)-5-Isopropenyl-2-methylcyclohexyl isovalerate
    • 93892-05-8
    • EINECS 299-485-1
    • DTXSID201129556
    • Butanoic acid, 3-methyl-, 2-methyl-5-(1-methylethenyl)cyclohexyl ester, (1alpha,2beta,5alpha)-
    • RefChem:392642
    • DTXCID601561047
    • Butanoic acid, 3-methyl-, 2-methyl-5-(1-methylethenyl)cyclohexyl ester, (1.alpha.,2.beta.,5.alpha.)-
    • 299-485-1
    • HCPAIAFKHZTLIH-IHRRRGAJSA-N
    • (1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl 3-methylbutanoate
    • NS00062529
    • Butanoic acid, 3-methyl-, 2-methyl-5-(1-methylethenyl)cyclohexyl ester, (1I+/-,2I(2),5I+/-)-
    • 93892-05-8

  • Applications

    (1alpha,2beta,5alpha)-5-Isopropenyl-2-methylcyclohexyl isovalerate (CAS 93892-05-8) is an ester commonly used in fragrance applications: as a fragrance ingredient and fixative in perfumery; it may be incorporated into cosmetics/personal care formulations as a scent component; it may serve as a fragrance additive in household products such as cleaners and detergents; it may be evaluated as a scent component in coatings and inks; and in industrial manufacturing it can function as an intermediate or precursor to other aroma-related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4853.61
    methanol 4601.13
    isopropanol 5418.1
    water 1.0
    ethyl acetate 2771.09
    n-propanol 3807.0
    acetone 3064.0
    n-butanol 4043.87
    acetonitrile 2029.13
    DMF 2640.33
    toluene 1553.9
    isobutanol 3256.95
    1,4-dioxane 4819.56
    methyl acetate 1747.1
    THF 5599.99
    2-butanone 2472.23
    n-pentanol 2467.93
    sec-butanol 3949.74
    n-hexane 656.63
    ethylene glycol 275.65
    NMP 1671.09
    cyclohexane 947.49
    DMSO 1687.62
    n-butyl acetate 2766.89
    n-octanol 990.48
    chloroform 6461.99
    n-propyl acetate 1571.5
    acetic acid 2474.46
    dichloromethane 4145.58
    cyclohexanone 3746.89
    propylene glycol 739.58
    isopropyl acetate 2295.86
    DMAc 1905.23
    2-ethoxyethanol 1754.9
    isopentanol 3708.6
    n-heptane 201.92
    ethyl formate 1462.99
    1,2-dichloroethane 2970.42
    n-hexanol 3245.31
    2-methoxyethanol 2747.44
    isobutyl acetate 1200.03
    tetrachloromethane 928.78
    n-pentyl acetate 1254.12
    transcutol 5724.86
    n-heptanol 1057.82
    ethylbenzene 882.66
    MIBK 1642.73
    2-propoxyethanol 2912.71
    tert-butanol 5417.85
    MTBE 4650.69
    2-butoxyethanol 1461.86
    propionic acid 1493.37
    o-xylene 891.7
    formic acid 557.32
    diethyl ether 3453.16
    m-xylene 1047.98
    p-xylene 1157.98
    chlorobenzene 1795.18
    dimethyl carbonate 436.16
    n-octane 88.68
    formamide 665.93
    cyclopentanone 2627.08
    2-pentanone 2306.4
    anisole 1366.44
    cyclopentyl methyl ether 2416.31
    gamma-butyrolactone 2429.72
    1-methoxy-2-propanol 2576.43
    pyridine 2876.83
    3-pentanone 1280.01
    furfural 2003.25
    n-dodecane 65.16
    diethylene glycol 1416.69
    diisopropyl ether 1196.32
    tert-amyl alcohol 3874.5
    acetylacetone 1889.82
    n-hexadecane 78.46
    acetophenone 1006.3
    methyl propionate 1294.98
    isopentyl acetate 2753.35
    trichloroethylene 4978.35
    n-nonanol 836.6
    cyclohexanol 3270.1
    benzyl alcohol 1152.44
    2-ethylhexanol 1421.86
    isooctanol 902.34
    dipropyl ether 1395.48
    1,2-dichlorobenzene 1377.91
    ethyl lactate 510.4
    propylene carbonate 1594.05
    n-methylformamide 1143.47
    2-pentanol 2984.64
    n-pentane 513.94
    1-propoxy-2-propanol 2369.83
    1-methoxy-2-propyl acetate 1867.79
    2-(2-methoxypropoxy) propanol 1171.24
    mesitylene 652.22
    ε-caprolactone 2894.7
    p-cymene 488.02
    epichlorohydrin 3519.96
    1,1,1-trichloroethane 3291.06
    2-aminoethanol 985.53
    morpholine-4-carbaldehyde 2249.64
    sulfolane 1733.44
    2,2,4-trimethylpentane 235.17
    2-methyltetrahydrofuran 4485.64
    n-hexyl acetate 1789.63
    isooctane 208.84
    2-(2-butoxyethoxy)ethanol 1854.09
    sec-butyl acetate 1336.46
    tert-butyl acetate 2107.19
    decalin 324.24
    glycerin 706.16
    diglyme 2910.02
    acrylic acid 937.29
    isopropyl myristate 607.03
    n-butyric acid 3412.2
    acetyl acetate 1367.76
    di(2-ethylhexyl) phthalate 504.52
    ethyl propionate 1182.01
    nitromethane 2249.93
    1,2-diethoxyethane 2414.96
    benzonitrile 1602.15
    trioctyl phosphate 370.64
    1-bromopropane 2382.35
    gamma-valerolactone 3597.83
    n-decanol 585.97
    triethyl phosphate 427.18
    4-methyl-2-pentanol 1653.28
    propionitrile 1759.91
    vinylene carbonate 1344.56
    1,1,2-trichlorotrifluoroethane 1901.46
    DMS 884.87
    cumene 596.44
    2-octanol 813.8
    2-hexanone 1752.51
    octyl acetate 763.99
    limonene 791.83
    1,2-dimethoxyethane 3234.77
    ethyl orthosilicate 476.86
    tributyl phosphate 488.16
    diacetone alcohol 1917.85
    N,N-dimethylaniline 803.41
    acrylonitrile 1403.57
    aniline 1726.05
    1,3-propanediol 2058.0
    bromobenzene 1876.45
    dibromomethane 3188.41
    1,1,2,2-tetrachloroethane 4806.17
    2-methyl-cyclohexyl acetate 936.02
    tetrabutyl urea 537.2
    diisobutyl methanol 741.61
    2-phenylethanol 1448.29
    styrene 1020.86
    dioctyl adipate 720.34
    dimethyl sulfate 497.39
    ethyl butyrate 1281.68
    methyl lactate 571.61
    butyl lactate 924.71
    diethyl carbonate 734.75
    propanediol butyl ether 1354.7
    triethyl orthoformate 843.93
    p-tert-butyltoluene 460.9
    methyl 4-tert-butylbenzoate 884.05
    morpholine 6050.72
    tert-butylamine 3487.41
    n-dodecanol 417.54
    dimethoxymethane 1625.13
    ethylene carbonate 1392.56
    cyrene 713.35
    2-ethoxyethyl acetate 1411.87
    2-ethylhexyl acetate 1838.94
    1,2,4-trichlorobenzene 1536.5
    4-methylpyridine 3242.66
    dibutyl ether 1332.25
    2,6-dimethyl-4-heptanol 741.61
    DEF 1991.88
    dimethyl isosorbide 1541.51
    tetrachloroethylene 2815.52
    eugenol 896.47
    triacetin 1039.36
    span 80 1116.61
    1,4-butanediol 735.09
    1,1-dichloroethane 3861.54
    2-methyl-1-pentanol 2255.69
    methyl formate 819.57
    2-methyl-1-butanol 3094.58
    n-decane 130.79
    butyronitrile 2774.47
    3,7-dimethyl-1-octanol 1170.23
    1-chlorooctane 628.48
    1-chlorotetradecane 215.6
    n-nonane 126.2
    undecane 87.68
    tert-butylcyclohexane 293.99
    cyclooctane 242.22
    cyclopentanol 2529.12
    tetrahydropyran 6303.17
    tert-amyl methyl ether 2354.59
    2,5,8-trioxanonane 1669.65
    1-hexene 1976.73
    2-isopropoxyethanol 1440.11
    2,2,2-trifluoroethanol 542.17
    methyl butyrate 1729.37

    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