[1S-(1alpha,2beta,5alpha)]-2-(isopropyl)-5-methylcyclohexyl benzoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    58641-29-5

    Molecular formula
    C17H24O2

    SMILES
    C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C2=CC=CC=C2)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 71.16%
    Balsamic 60.11%
    Mint 53.27%
    Fruity 42.31%
    Fresh 38.18%
    Woody 37.34%
    Floral 37.17%
    Cooling 34.99%
    Green 33.24%
    Sweet 32.06%

     

    Flavor
    Herbal 54.34%
    Balsam 34.68%
    Sweet 32.89%
    Woody 31.84%
    Bitter 30.05%
    Herb 29.06%
    Green 28.98%
    Fruity 27.62%
    Floral 25.42%
    Minty 23.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    7.01 (neutral)

    Molecular weight
    260.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    323°C

    Flash point

    • 133.55 ˚C est.

  • Synonyms

    • 58641-29-5
    • (1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl benzoate
    • [1S-(1alpha,2beta,5alpha)]-2-(isopropyl)-5-methylcyclohexyl benzoate
    • SCHEMBL15498193
    • (1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl benzoate
    • TTYVYRHNIVBWCB-IMJJTQAJSA-N
    • DTXSID101163909
    • Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1S,2R,5S)-
    • 58641-29-5

  • Applications

    The compound [1S-(1alpha,2beta,5alpha)]-2-(isopropyl)-5-methylcyclohexyl benzoate (CAS 58641-29-5) is commonly used as a fragrance ingredient and fixative in perfumery, helping stabilize volatile notes and contribute a warm, woody character. It is also evaluated for use in cosmetics and personal care products to impart a lasting aroma, and in household products such as air fresheners and cleaners as an odorant/fragrance additive. In industrial manufacturing, it may serve as an intermediate for the synthesis of other cyclohexyl benzoate derivatives and related fragrances. It can also be used in coatings, inks, and adhesives as a minor fragrance additive or odor-release agent. The use should comply with local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2281.1
    methanol 1720.42
    isopropanol 1679.79
    water 0.41
    ethyl acetate 2591.12
    n-propanol 1946.07
    acetone 3232.26
    n-butanol 1724.82
    acetonitrile 2103.76
    DMF 2167.79
    toluene 1273.18
    isobutanol 1383.25
    1,4-dioxane 3019.62
    methyl acetate 1903.38
    THF 3120.46
    2-butanone 2455.03
    n-pentanol 796.96
    sec-butanol 1318.21
    n-hexane 216.49
    ethylene glycol 72.64
    NMP 1598.26
    cyclohexane 571.94
    DMSO 1246.48
    n-butyl acetate 1907.07
    n-octanol 345.41
    chloroform 5011.6
    n-propyl acetate 1173.97
    acetic acid 1128.67
    dichloromethane 4952.16
    cyclohexanone 3415.39
    propylene glycol 187.02
    isopropyl acetate 1576.08
    DMAc 1526.03
    2-ethoxyethanol 799.48
    isopentanol 1329.5
    n-heptane 87.48
    ethyl formate 1095.34
    1,2-dichloroethane 3953.11
    n-hexanol 1070.45
    2-methoxyethanol 1437.91
    isobutyl acetate 754.44
    tetrachloromethane 492.75
    n-pentyl acetate 819.77
    transcutol 3404.99
    n-heptanol 393.25
    ethylbenzene 539.67
    MIBK 1093.3
    2-propoxyethanol 1362.13
    tert-butanol 1383.35
    MTBE 1989.61
    2-butoxyethanol 709.1
    propionic acid 887.27
    o-xylene 595.12
    formic acid 209.77
    diethyl ether 3033.2
    m-xylene 674.45
    p-xylene 739.68
    chlorobenzene 2009.36
    dimethyl carbonate 459.1
    n-octane 43.27
    formamide 506.2
    cyclopentanone 2782.61
    2-pentanone 2198.43
    anisole 915.63
    cyclopentyl methyl ether 1654.07
    gamma-butyrolactone 2452.36
    1-methoxy-2-propanol 1113.71
    pyridine 2758.69
    3-pentanone 1453.93
    furfural 1675.37
    n-dodecane 35.41
    diethylene glycol 569.58
    diisopropyl ether 704.69
    tert-amyl alcohol 1054.19
    acetylacetone 1697.26
    n-hexadecane 43.3
    acetophenone 783.17
    methyl propionate 1410.85
    isopentyl acetate 1517.24
    trichloroethylene 5762.11
    n-nonanol 313.48
    cyclohexanol 1412.27
    benzyl alcohol 596.4
    2-ethylhexanol 562.06
    isooctanol 340.74
    dipropyl ether 832.93
    1,2-dichlorobenzene 1409.49
    ethyl lactate 315.62
    propylene carbonate 1383.18
    n-methylformamide 1002.0
    2-pentanol 1125.74
    n-pentane 215.54
    1-propoxy-2-propanol 993.52
    1-methoxy-2-propyl acetate 1180.56
    2-(2-methoxypropoxy) propanol 529.62
    mesitylene 398.53
    ε-caprolactone 2485.78
    p-cymene 263.99
    epichlorohydrin 3623.94
    1,1,1-trichloroethane 2990.48
    2-aminoethanol 344.45
    morpholine-4-carbaldehyde 1658.54
    sulfolane 1778.48
    2,2,4-trimethylpentane 88.66
    2-methyltetrahydrofuran 2681.21
    n-hexyl acetate 1007.5
    isooctane 78.61
    2-(2-butoxyethoxy)ethanol 891.77
    sec-butyl acetate 834.41
    tert-butyl acetate 1232.53
    decalin 172.03
    glycerin 209.7
    diglyme 1754.56
    acrylic acid 620.07
    isopropyl myristate 342.51
    n-butyric acid 1857.82
    acetyl acetate 1157.57
    di(2-ethylhexyl) phthalate 275.22
    ethyl propionate 969.58
    nitromethane 1983.18
    1,2-diethoxyethane 1657.99
    benzonitrile 1114.83
    trioctyl phosphate 197.34
    1-bromopropane 2391.83
    gamma-valerolactone 3084.67
    n-decanol 220.51
    triethyl phosphate 289.23
    4-methyl-2-pentanol 534.97
    propionitrile 1569.26
    vinylene carbonate 1202.62
    1,1,2-trichlorotrifluoroethane 1209.84
    DMS 739.49
    cumene 326.73
    2-octanol 272.11
    2-hexanone 1141.65
    octyl acetate 437.57
    limonene 428.68
    1,2-dimethoxyethane 1722.56
    ethyl orthosilicate 289.59
    tributyl phosphate 276.5
    diacetone alcohol 947.72
    N,N-dimethylaniline 491.08
    acrylonitrile 1427.1
    aniline 1185.44
    1,3-propanediol 788.39
    bromobenzene 2161.81
    dibromomethane 3385.06
    1,1,2,2-tetrachloroethane 4351.91
    2-methyl-cyclohexyl acetate 606.17
    tetrabutyl urea 327.65
    diisobutyl methanol 297.93
    2-phenylethanol 718.46
    styrene 718.32
    dioctyl adipate 434.87
    dimethyl sulfate 517.5
    ethyl butyrate 972.46
    methyl lactate 400.99
    butyl lactate 497.21
    diethyl carbonate 538.17
    propanediol butyl ether 483.47
    triethyl orthoformate 533.84
    p-tert-butyltoluene 241.14
    methyl 4-tert-butylbenzoate 551.04
    morpholine 3551.93
    tert-butylamine 962.12
    n-dodecanol 162.05
    dimethoxymethane 1551.58
    ethylene carbonate 1213.64
    cyrene 419.71
    2-ethoxyethyl acetate 1062.28
    2-ethylhexyl acetate 1082.56
    1,2,4-trichlorobenzene 1477.1
    4-methylpyridine 2898.27
    dibutyl ether 704.89
    2,6-dimethyl-4-heptanol 297.93
    DEF 1847.65
    dimethyl isosorbide 908.14
    tetrachloroethylene 2469.97
    eugenol 500.16
    triacetin 634.96
    span 80 482.76
    1,4-butanediol 207.41
    1,1-dichloroethane 4082.45
    2-methyl-1-pentanol 754.24
    methyl formate 704.1
    2-methyl-1-butanol 1242.39
    n-decane 63.95
    butyronitrile 1990.13
    3,7-dimethyl-1-octanol 398.53
    1-chlorooctane 354.88
    1-chlorotetradecane 120.42
    n-nonane 59.23
    undecane 45.66
    tert-butylcyclohexane 125.01
    cyclooctane 126.02
    cyclopentanol 1089.1
    tetrahydropyran 4103.22
    tert-amyl methyl ether 1048.08
    2,5,8-trioxanonane 947.04
    1-hexene 792.2
    2-isopropoxyethanol 614.04
    2,2,2-trifluoroethanol 318.97
    methyl butyrate 1378.96

    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