Cyclohexanecarboxylic acid, 1-methylethyl ester

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  • Identifiers

    CAS number
    6553-80-6

    Molecular formula
    C10H18O2

    SMILES
    CC(C)OC(=O)C1CCCCC1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.33%
    Apple 51.1%
    Sweet 47.06%
    Pineapple 39.39%
    Floral 34.19%
    Berry 32.42%
    Herbal 31.39%
    Banana 29.64%
    Tropical 28.68%
    Apricot 26.6%

     

    Flavor
    Fruity 85.62%
    Fruit 49.98%
    Pineapple 46.73%
    Berry 39.3%
    Tropical 37.04%
    Apple 26.87%
    Cheese 26.86%
    Grape 26.76%
    Sweet 24.97%
    Herbal 24.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.9 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    203°C

    Flash point

    • 81.94 ˚C est.

  • Synonyms

    • 6553-80-6
    • Isopropyl cyclohexanecarboxylate
    • Cyclohexanecarboxylic acid, 1-methylethyl ester
    • DTXSID10215825
    • RefChem:1082518
    • DTXCID40138316
    • 229-474-9
    • Cyclohexanecarboxylic acid isopropyl ester
    • propan-2-yl cyclohexanecarboxylate
    • CYCLOHEXANECARBOXYLICACIDISOPROPYLESTER
    • MFCD00058949
    • EINECS 229-474-9
    • AI3-19658
    • isopropyl cyclohexylformate
    • SCHEMBL1421696
    • SCHEMBL1439590
    • SCHEMBL3483420
    • SCHEMBL4738704
    • SCHEMBL5428424
    • SCHEMBL6884286
    • SCHEMBL23706747
    • Isopropyl cyclohexanecarboxylate #
    • AKOS008947911
    • BS-23509
    • DA-33465
    • SY054831
    • Cyclohexanecarboxylic acid, isopropyl ester
    • CS-0205081
    • NS00035885
    • D89255
    • InChI=1/C10H18O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H
    • 6553-80-6

  • Applications

    Chemical name: Cyclohexanecarboxylic acid, 1-methylethyl ester; CAS number: 6553-80-6. It serves as a fragrance ingredient and fixative in perfumery, as a solvent or carrier in cosmetics and personal care, as a processing solvent for coatings, inks, and adhesives, as an intermediate in organic synthesis to prepare cyclohexanecarboxylate derivatives, as a processing aid or plasticizer in select polymer formulations, and as a solvent component in cleaning formulations for industrial or household use.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1251.9
    methanol 1226.67
    isopropanol 1491.35
    water 1.7
    ethyl acetate 705.09
    n-propanol 1237.76
    acetone 1368.94
    n-butanol 1193.98
    acetonitrile 1121.85
    DMF 1496.24
    toluene 605.23
    isobutanol 1105.05
    1,4-dioxane 1359.82
    methyl acetate 726.13
    THF 1954.58
    2-butanone 1006.09
    n-pentanol 811.22
    sec-butanol 1299.74
    n-hexane 337.73
    ethylene glycol 187.82
    NMP 1410.68
    cyclohexane 522.67
    DMSO 990.69
    n-butyl acetate 948.82
    n-octanol 664.56
    chloroform 5492.64
    n-propyl acetate 555.36
    acetic acid 1323.61
    dichloromethane 3349.3
    cyclohexanone 2007.73
    propylene glycol 413.66
    isopropyl acetate 507.99
    DMAc 971.69
    2-ethoxyethanol 548.25
    isopentanol 1006.73
    n-heptane 173.47
    ethyl formate 722.7
    1,2-dichloroethane 1573.83
    n-hexanol 989.34
    2-methoxyethanol 963.63
    isobutyl acetate 423.81
    tetrachloromethane 676.91
    n-pentyl acetate 643.59
    transcutol 1432.8
    n-heptanol 523.63
    ethylbenzene 439.27
    MIBK 546.25
    2-propoxyethanol 868.92
    tert-butanol 1423.74
    MTBE 892.73
    2-butoxyethanol 601.09
    propionic acid 1014.46
    o-xylene 419.98
    formic acid 291.0
    diethyl ether 689.39
    m-xylene 412.33
    p-xylene 600.99
    chlorobenzene 1287.36
    dimethyl carbonate 254.1
    n-octane 104.51
    formamide 323.32
    cyclopentanone 1966.62
    2-pentanone 841.67
    anisole 615.2
    cyclopentyl methyl ether 899.91
    gamma-butyrolactone 2023.29
    1-methoxy-2-propanol 826.24
    pyridine 1808.79
    3-pentanone 584.7
    furfural 1682.13
    n-dodecane 89.41
    diethylene glycol 529.24
    diisopropyl ether 270.37
    tert-amyl alcohol 1110.95
    acetylacetone 718.36
    n-hexadecane 102.38
    acetophenone 616.24
    methyl propionate 556.47
    isopentyl acetate 834.95
    trichloroethylene 3485.09
    n-nonanol 521.49
    cyclohexanol 1381.36
    benzyl alcohol 597.72
    2-ethylhexanol 585.89
    isooctanol 428.94
    dipropyl ether 499.26
    1,2-dichlorobenzene 1048.64
    ethyl lactate 325.59
    propylene carbonate 1261.25
    n-methylformamide 772.48
    2-pentanol 881.81
    n-pentane 259.23
    1-propoxy-2-propanol 762.72
    1-methoxy-2-propyl acetate 572.9
    2-(2-methoxypropoxy) propanol 526.78
    mesitylene 301.66
    ε-caprolactone 1493.0
    p-cymene 289.95
    epichlorohydrin 1694.18
    1,1,1-trichloroethane 1888.18
    2-aminoethanol 484.17
    morpholine-4-carbaldehyde 1107.17
    sulfolane 1943.38
    2,2,4-trimethylpentane 124.22
    2-methyltetrahydrofuran 1491.85
    n-hexyl acetate 987.53
    isooctane 101.39
    2-(2-butoxyethoxy)ethanol 691.04
    sec-butyl acetate 388.93
    tert-butyl acetate 529.61
    decalin 202.16
    glycerin 428.4
    diglyme 1016.45
    acrylic acid 876.53
    isopropyl myristate 378.16
    n-butyric acid 1455.4
    acetyl acetate 497.44
    di(2-ethylhexyl) phthalate 334.76
    ethyl propionate 458.09
    nitromethane 1301.71
    1,2-diethoxyethane 571.99
    benzonitrile 1162.03
    trioctyl phosphate 270.05
    1-bromopropane 1274.15
    gamma-valerolactone 1849.62
    n-decanol 371.6
    triethyl phosphate 278.03
    4-methyl-2-pentanol 451.98
    propionitrile 1113.32
    vinylene carbonate 1188.73
    1,1,2-trichlorotrifluoroethane 1284.41
    DMS 496.97
    cumene 310.49
    2-octanol 481.18
    2-hexanone 698.06
    octyl acetate 485.36
    limonene 418.43
    1,2-dimethoxyethane 1010.59
    ethyl orthosilicate 264.38
    tributyl phosphate 324.94
    diacetone alcohol 609.48
    N,N-dimethylaniline 434.6
    acrylonitrile 1203.2
    aniline 791.95
    1,3-propanediol 716.58
    bromobenzene 1447.19
    dibromomethane 2596.59
    1,1,2,2-tetrachloroethane 3108.59
    2-methyl-cyclohexyl acetate 482.68
    tetrabutyl urea 394.81
    diisobutyl methanol 348.16
    2-phenylethanol 606.24
    styrene 562.83
    dioctyl adipate 497.93
    dimethyl sulfate 425.92
    ethyl butyrate 553.09
    methyl lactate 389.07
    butyl lactate 526.9
    diethyl carbonate 417.54
    propanediol butyl ether 677.62
    triethyl orthoformate 390.85
    p-tert-butyltoluene 277.51
    methyl 4-tert-butylbenzoate 576.0
    morpholine 1506.66
    tert-butylamine 977.48
    n-dodecanol 284.07
    dimethoxymethane 590.87
    ethylene carbonate 1000.07
    cyrene 443.73
    2-ethoxyethyl acetate 535.81
    2-ethylhexyl acetate 625.59
    1,2,4-trichlorobenzene 1150.72
    4-methylpyridine 1602.27
    dibutyl ether 638.91
    2,6-dimethyl-4-heptanol 348.16
    DEF 824.4
    dimethyl isosorbide 763.7
    tetrachloroethylene 1915.7
    eugenol 549.65
    triacetin 641.58
    span 80 617.93
    1,4-butanediol 337.24
    1,1-dichloroethane 2222.93
    2-methyl-1-pentanol 725.69
    methyl formate 599.2
    2-methyl-1-butanol 981.22
    n-decane 151.2
    butyronitrile 1394.76
    3,7-dimethyl-1-octanol 574.43
    1-chlorooctane 518.03
    1-chlorotetradecane 206.87
    n-nonane 162.69
    undecane 111.94
    tert-butylcyclohexane 176.52
    cyclooctane 147.42
    cyclopentanol 1459.8
    tetrahydropyran 1694.46
    tert-amyl methyl ether 586.34
    2,5,8-trioxanonane 734.91
    1-hexene 813.45
    2-isopropoxyethanol 425.67
    2,2,2-trifluoroethanol 391.65
    methyl butyrate 739.24

    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