5-Methyl-2-(isopropyl)cyclohexyl nicotinate

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  • Identifiers

    CAS number
    40594-65-8

    Molecular formula
    C16H23NO2

    SMILES
    CC1CCC(C(C1)OC(=O)C2=CN=CC=C2)C(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 61.97%
    Mint 50.45%
    Green 41.31%
    Fresh 36.13%
    Balsamic 35.7%
    Woody 33.25%
    Cooling 32.79%
    Floral 29.44%
    Fruity 26.77%
    Sweet 26.49%

     

    Flavor
    Bitter 48.6%
    Herbal 45.41%
    Woody 24.96%
    Cedarleaf 21.89%
    Lovage 21.1%
    Heather 20.37%
    Genet 20.15%
    Broom 20.13%
    Parsley 20.11%
    Warm 19.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    6.08 (neutral)

    Molecular weight
    261.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    348°C

    Flash point

    • 147.34 ˚C est.

  • Synonyms

    • 5-Methyl-2-(isopropyl)cyclohexyl nicotinate
    • EINECS 254-991-1
    • RefChem:536976
    • 254-991-1
    • 40594-65-8
    • (5-methyl-2-propan-2-ylcyclohexyl) pyridine-3-carboxylate
    • 3-Pyridinecarboxylicacid, 5-methyl-2-(1-methylethyl)cyclohexyl ester
    • menthol nicotinate
    • SCHEMBL8182293
    • 5-Methyl-2-(propan-2-yl)cyclohexyl pyridine-3-carboxylate
    • DTXSID60961007
    • GGOHHUHCISYDOX-UHFFFAOYSA-N
    • 2-Isopropyl-5-methylcyclohexyl nicotinate
    • NS00058141
    • 40594-65-8

  • Applications

    5-Methyl-2-(isopropyl)cyclohexyl nicotinate (CAS 40594-65-8) is an ester of nicotinic acid that is commonly used as a fragrance ingredient and potential fixative in perfumery. In cosmetics and personal care, it functions as a scent component in products such as creams, lotions, shampoos, and soaps. It may also be evaluated for use in household formulations as an odorant or fragrance additive in cleaners and laundry products. As a chemical intermediate, it can serve as a building block in the synthesis of specialty fragrance materials and related industrial process materials. Where permitted by regulation, it may be explored for flavor/food applications or other niche formulation contexts, subject to local requirements and limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1040.18
    methanol 1009.13
    isopropanol 680.9
    water 0.84
    ethyl acetate 959.6
    n-propanol 837.25
    acetone 1078.55
    n-butanol 745.84
    acetonitrile 707.2
    DMF 908.66
    toluene 702.14
    isobutanol 633.58
    1,4-dioxane 1071.34
    methyl acetate 708.5
    THF 1242.07
    2-butanone 926.75
    n-pentanol 347.32
    sec-butanol 560.18
    n-hexane 30.53
    ethylene glycol 76.27
    NMP 901.52
    cyclohexane 123.72
    DMSO 736.04
    n-butyl acetate 642.64
    n-octanol 106.04
    chloroform 2776.8
    n-propyl acetate 396.7
    acetic acid 865.68
    dichloromethane 2463.94
    cyclohexanone 1548.74
    propylene glycol 161.33
    isopropyl acetate 553.48
    DMAc 784.33
    2-ethoxyethanol 402.73
    isopentanol 601.62
    n-heptane 15.33
    ethyl formate 509.66
    1,2-dichloroethane 1760.84
    n-hexanol 444.6
    2-methoxyethanol 824.93
    isobutyl acetate 269.86
    tetrachloromethane 254.6
    n-pentyl acetate 290.02
    transcutol 1677.95
    n-heptanol 161.71
    ethylbenzene 201.83
    MIBK 411.95
    2-propoxyethanol 641.69
    tert-butanol 580.85
    MTBE 547.92
    2-butoxyethanol 320.66
    propionic acid 540.58
    o-xylene 317.99
    formic acid 253.88
    diethyl ether 661.6
    m-xylene 359.16
    p-xylene 296.85
    chlorobenzene 1007.8
    dimethyl carbonate 209.66
    n-octane 6.81
    formamide 418.69
    cyclopentanone 1319.24
    2-pentanone 787.06
    anisole 321.07
    cyclopentyl methyl ether 714.93
    gamma-butyrolactone 1303.57
    1-methoxy-2-propanol 604.58
    pyridine 1339.28
    3-pentanone 516.81
    furfural 1047.29
    n-dodecane 6.44
    diethylene glycol 400.36
    diisopropyl ether 168.92
    tert-amyl alcohol 463.38
    acetylacetone 656.4
    n-hexadecane 7.85
    acetophenone 331.77
    methyl propionate 583.47
    isopentyl acetate 555.65
    trichloroethylene 3237.34
    n-nonanol 101.26
    cyclohexanol 735.06
    benzyl alcohol 346.89
    2-ethylhexanol 216.07
    isooctanol 136.71
    dipropyl ether 190.26
    1,2-dichlorobenzene 670.1
    ethyl lactate 157.89
    propylene carbonate 730.53
    n-methylformamide 554.3
    2-pentanol 432.94
    n-pentane 37.42
    1-propoxy-2-propanol 421.27
    1-methoxy-2-propyl acetate 488.61
    2-(2-methoxypropoxy) propanol 261.57
    mesitylene 194.16
    ε-caprolactone 1162.77
    p-cymene 115.17
    epichlorohydrin 1794.25
    1,1,1-trichloroethane 1343.07
    2-aminoethanol 271.99
    morpholine-4-carbaldehyde 840.51
    sulfolane 986.97
    2,2,4-trimethylpentane 28.31
    2-methyltetrahydrofuran 1175.81
    n-hexyl acetate 346.71
    isooctane 21.24
    2-(2-butoxyethoxy)ethanol 424.46
    sec-butyl acetate 277.54
    tert-butyl acetate 430.47
    decalin 42.83
    glycerin 201.38
    diglyme 730.93
    acrylic acid 447.31
    isopropyl myristate 111.64
    n-butyric acid 1037.87
    acetyl acetate 494.28
    di(2-ethylhexyl) phthalate 135.45
    ethyl propionate 310.26
    nitromethane 1094.83
    1,2-diethoxyethane 500.0
    benzonitrile 534.06
    trioctyl phosphate 88.55
    1-bromopropane 828.16
    gamma-valerolactone 1644.6
    n-decanol 73.57
    triethyl phosphate 117.18
    4-methyl-2-pentanol 229.73
    propionitrile 563.55
    vinylene carbonate 633.41
    1,1,2-trichlorotrifluoroethane 838.46
    DMS 301.28
    cumene 129.86
    2-octanol 97.47
    2-hexanone 379.2
    octyl acetate 151.08
    limonene 180.12
    1,2-dimethoxyethane 572.18
    ethyl orthosilicate 119.38
    tributyl phosphate 119.48
    diacetone alcohol 422.15
    N,N-dimethylaniline 195.6
    acrylonitrile 629.5
    aniline 760.92
    1,3-propanediol 512.65
    bromobenzene 1049.02
    dibromomethane 1620.58
    1,1,2,2-tetrachloroethane 2307.63
    2-methyl-cyclohexyl acetate 255.53
    tetrabutyl urea 137.98
    diisobutyl methanol 118.25
    2-phenylethanol 385.28
    styrene 272.77
    dioctyl adipate 165.25
    dimethyl sulfate 259.56
    ethyl butyrate 306.21
    methyl lactate 237.43
    butyl lactate 229.91
    diethyl carbonate 185.72
    propanediol butyl ether 251.82
    triethyl orthoformate 191.72
    p-tert-butyltoluene 105.21
    methyl 4-tert-butylbenzoate 248.71
    morpholine 1377.92
    tert-butylamine 336.82
    n-dodecanol 55.55
    dimethoxymethane 561.31
    ethylene carbonate 608.91
    cyrene 245.66
    2-ethoxyethyl acetate 421.09
    2-ethylhexyl acetate 399.93
    1,2,4-trichlorobenzene 778.08
    4-methylpyridine 1373.29
    dibutyl ether 146.36
    2,6-dimethyl-4-heptanol 118.25
    DEF 671.91
    dimethyl isosorbide 454.64
    tetrachloroethylene 1400.44
    eugenol 253.85
    triacetin 267.7
    span 80 246.79
    1,4-butanediol 143.46
    1,1-dichloroethane 1820.14
    2-methyl-1-pentanol 355.55
    methyl formate 392.94
    2-methyl-1-butanol 584.42
    n-decane 10.13
    butyronitrile 716.77
    3,7-dimethyl-1-octanol 144.72
    1-chlorooctane 84.83
    1-chlorotetradecane 31.07
    n-nonane 8.64
    undecane 7.84
    tert-butylcyclohexane 31.99
    cyclooctane 28.44
    cyclopentanol 617.66
    tetrahydropyran 1430.66
    tert-amyl methyl ether 338.24
    2,5,8-trioxanonane 416.04
    1-hexene 156.75
    2-isopropoxyethanol 280.64
    2,2,2-trifluoroethanol 270.82
    methyl butyrate 451.95

    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