Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3S)-rel-

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  • Identifiers

    CAS number
    7605-52-9

    Molecular formula
    C9H16O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 81.88%
    Floral 59.58%
    Sweet 55.89%
    Fresh 38.23%
    Green 37.46%
    Mint 36.25%
    Herbal 35.3%
    Tropical 34.89%
    Berry 32.1%
    Pineapple 30.95%

     

    Flavor
    Fruity 85.51%
    Fruit 49.99%
    Pineapple 44.02%
    Berry 41.26%
    Tropical 32.04%
    Apple 27.79%
    Cheese 26.57%
    Sweet 26.3%
    Green 25.83%
    Minty 25.52%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.95 (neutral)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    194°C

    Flash point

    • 78.82 ˚C est.

  • Synonyms

    • 7605-52-9
    • Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3S)-rel-
    • 3-Methyl-cyclohexanecarboxylate
    • EC 700-420-0
    • DTXSID4074649
    • Methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
    • DTXCID3047841
    • SCHEMBL20329790
    • AWZWUAFNPBYDLB-JGVFFNPUSA-N
    • rel-Methyl (1R,3S)-3-methylcyclohexanecarboxylate

  • Applications

    CAS 7605-52-9, Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3S)-rel- is a chiral ester widely used as a versatile intermediate in organic synthesis. In perfumery and fragrance applications, it can serve as a fragrance component or odorant for complex scent profiles. It is commonly employed as a chiral building block for pharmaceuticals and agrochemicals, enabling access to enantioenriched intermediates. It also serves as a precursor for specialty chemicals used in coatings, inks, and cleaning formulations, where the bulky cyclohexyl ester moiety can influence performance properties. Additionally, it may be used as a starting material in polymer-related research and materials science. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1043.15
    methanol 1131.61
    isopropanol 896.66
    water 1.29
    ethyl acetate 369.73
    n-propanol 753.88
    acetone 419.36
    n-butanol 682.98
    acetonitrile 608.53
    DMF 526.99
    toluene 311.62
    isobutanol 520.28
    1,4-dioxane 1021.04
    methyl acetate 373.61
    THF 792.54
    2-butanone 430.34
    n-pentanol 456.97
    sec-butanol 592.16
    n-hexane 29.51
    ethylene glycol 152.63
    NMP 336.74
    cyclohexane 82.66
    DMSO 414.36
    n-butyl acetate 457.89
    n-octanol 244.61
    chloroform 2163.6
    n-propyl acetate 259.53
    acetic acid 591.86
    dichloromethane 1549.14
    cyclohexanone 629.23
    propylene glycol 226.33
    isopropyl acetate 220.82
    DMAc 300.83
    2-ethoxyethanol 433.77
    isopentanol 512.74
    n-heptane 29.18
    ethyl formate 414.13
    1,2-dichloroethane 658.48
    n-hexanol 544.21
    2-methoxyethanol 718.76
    isobutyl acetate 177.79
    tetrachloromethane 258.92
    n-pentyl acetate 238.88
    transcutol 1027.37
    n-heptanol 237.05
    ethylbenzene 166.87
    MIBK 208.9
    2-propoxyethanol 593.29
    tert-butanol 769.88
    MTBE 392.27
    2-butoxyethanol 371.76
    propionic acid 455.23
    o-xylene 187.71
    formic acid 216.98
    diethyl ether 341.94
    m-xylene 200.93
    p-xylene 211.8
    chlorobenzene 464.32
    dimethyl carbonate 83.8
    n-octane 16.32
    formamide 247.21
    cyclopentanone 517.85
    2-pentanone 314.71
    anisole 296.17
    cyclopentyl methyl ether 280.36
    gamma-butyrolactone 579.87
    1-methoxy-2-propanol 480.92
    pyridine 883.13
    3-pentanone 182.88
    furfural 701.02
    n-dodecane 17.35
    diethylene glycol 412.98
    diisopropyl ether 89.42
    tert-amyl alcohol 512.83
    acetylacetone 260.87
    n-hexadecane 20.39
    acetophenone 256.01
    methyl propionate 223.15
    isopentyl acetate 387.62
    trichloroethylene 1344.53
    n-nonanol 194.36
    cyclohexanol 502.75
    benzyl alcohol 320.81
    2-ethylhexanol 274.5
    isooctanol 192.5
    dipropyl ether 179.84
    1,2-dichlorobenzene 375.34
    ethyl lactate 131.08
    propylene carbonate 421.36
    n-methylformamide 383.32
    2-pentanol 384.23
    n-pentane 37.71
    1-propoxy-2-propanol 422.65
    1-methoxy-2-propyl acetate 285.3
    2-(2-methoxypropoxy) propanol 277.87
    mesitylene 126.76
    ε-caprolactone 543.77
    p-cymene 122.99
    epichlorohydrin 802.11
    1,1,1-trichloroethane 695.93
    2-aminoethanol 358.4
    morpholine-4-carbaldehyde 546.99
    sulfolane 496.0
    2,2,4-trimethylpentane 28.2
    2-methyltetrahydrofuran 560.17
    n-hexyl acetate 323.6
    isooctane 24.79
    2-(2-butoxyethoxy)ethanol 394.12
    sec-butyl acetate 167.68
    tert-butyl acetate 219.0
    decalin 39.31
    glycerin 258.16
    diglyme 640.7
    acrylic acid 347.0
    isopropyl myristate 114.36
    n-butyric acid 669.36
    acetyl acetate 211.04
    di(2-ethylhexyl) phthalate 134.96
    ethyl propionate 176.48
    nitromethane 604.6
    1,2-diethoxyethane 332.68
    benzonitrile 575.99
    trioctyl phosphate 96.4
    1-bromopropane 467.01
    gamma-valerolactone 782.73
    n-decanol 135.95
    triethyl phosphate 109.32
    4-methyl-2-pentanol 208.61
    propionitrile 536.92
    vinylene carbonate 450.91
    1,1,2-trichlorotrifluoroethane 520.14
    DMS 174.89
    cumene 116.67
    2-octanol 171.71
    2-hexanone 279.79
    octyl acetate 149.78
    limonene 168.45
    1,2-dimethoxyethane 574.32
    ethyl orthosilicate 107.25
    tributyl phosphate 108.94
    diacetone alcohol 279.35
    N,N-dimethylaniline 178.47
    acrylonitrile 640.17
    aniline 424.04
    1,3-propanediol 557.58
    bromobenzene 480.27
    dibromomethane 1030.36
    1,1,2,2-tetrachloroethane 1022.01
    2-methyl-cyclohexyl acetate 197.07
    tetrabutyl urea 134.23
    diisobutyl methanol 151.45
    2-phenylethanol 334.97
    styrene 212.67
    dioctyl adipate 160.39
    dimethyl sulfate 114.95
    ethyl butyrate 250.04
    methyl lactate 139.55
    butyl lactate 197.58
    diethyl carbonate 174.72
    propanediol butyl ether 337.76
    triethyl orthoformate 165.9
    p-tert-butyltoluene 117.53
    methyl 4-tert-butylbenzoate 236.23
    morpholine 1114.53
    tert-butylamine 473.2
    n-dodecanol 101.47
    dimethoxymethane 272.05
    ethylene carbonate 366.59
    cyrene 217.52
    2-ethoxyethyl acetate 290.11
    2-ethylhexyl acetate 283.28
    1,2,4-trichlorobenzene 410.33
    4-methylpyridine 708.99
    dibutyl ether 181.51
    2,6-dimethyl-4-heptanol 151.45
    DEF 297.28
    dimethyl isosorbide 362.67
    tetrachloroethylene 659.89
    eugenol 244.88
    triacetin 237.51
    span 80 278.49
    1,4-butanediol 226.38
    1,1-dichloroethane 867.37
    2-methyl-1-pentanol 373.15
    methyl formate 274.3
    2-methyl-1-butanol 457.64
    n-decane 28.21
    butyronitrile 653.85
    3,7-dimethyl-1-octanol 224.17
    1-chlorooctane 137.54
    1-chlorotetradecane 52.67
    n-nonane 25.77
    undecane 21.52
    tert-butylcyclohexane 39.58
    cyclooctane 22.74
    cyclopentanol 475.56
    tetrahydropyran 809.79
    tert-amyl methyl ether 228.82
    2,5,8-trioxanonane 423.61
    1-hexene 156.98
    2-isopropoxyethanol 290.1
    2,2,2-trifluoroethanol 154.32
    methyl butyrate 284.91

    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