Methyl cyclohexanecarboxylate

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  • Identifiers

    CAS number
    4630-82-4

    Molecular formula
    C8H14O2

    SMILES
    COC(=O)C1CCCCC1

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 91.66%
    Sweet 71.46%
    Floral 60.32%
    Pineapple 46.86%
    Apple 41.19%
    Berry 40.61%
    Banana 39.22%
    Tropical 39.21%
    Apricot 33.69%
    Green 33.51%

     

    Flavor
    Fruity 90.76%
    Pineapple 57.22%
    Fruit 56.59%
    Berry 48.04%
    Cheese 34.76%
    Apple 32.09%
    Tropical 28.53%
    Ester 27.23%
    Grape 25.94%
    Strawberry 24.11%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.62 (neutral)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 183.00 °C. @ 760.00 mm Hg

    Flash point

    • 72.67 ˚C est.

    Solubility expt.

    • Insoluble in water; miscible in fat
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Methyl cyclohexanecarboxylate
    • 4630-82-4
    • Methyl cyclohexanoate
    • CYCLOHEXANECARBOXYLIC ACID, METHYL ESTER
    • Hexahydrobenzoic acid methyl ester
    • Methyl cyclohexylcarboxylate
    • Methyl cyclohexylformate
    • Methyl hexahydrobenzoate
    • Cyclohexanecarboxylic Acid Methyl Ester
    • FEMA No. 3568
    • vanilla carboxylate
    • EINECS 225-050-2
    • BRN 1306359
    • AI3-04803
    • UNII-96144H696Q
    • c-C6H11COOCH3
    • Methyl ester of cyclohexanecarboxylic acid
    • 96144H696Q
    • DTXSID9074303
    • CHEBI:88845
    • FEMA 3568
    • 4-09-00-00017 (Beilstein Handbook Reference)
    • CyclohexanecarboxylicAcidMethylEster-d11
    • METHYL CYCLOHEXANECARBOXYLATE [FHFI]
    • methyl cyclohexane carboxylate
    • methylcyclohexanecarboxylate
    • MFCD00001458
    • methyl cyclohexancarboxylate
    • methylcyclohexane carboxylate
    • SCHEMBL18552
    • methyl cyclohexane-carboxylate
    • methyl-cyclohexane carboxylate
    • DTXCID8040486
    • Methyl cyclohexanecarboxylate, 98%
    • s6299
    • AKOS008903582
    • Methyl cyclohexanecarboxylate, >=98%
    • CS-W007704
    • HY-W007704
    • Cyclohexane carboxylic acid methyl ester
    • cyclohexane-carboxylic acid methyl ester
    • cyclohexane carboxylic acid, methyl ester
    • AS-13138
    • DB-051370
    • NS00022207
    • D77686
    • EN300-130684
    • Q27160838
    • Z18267125
    • 225-050-2

  • Applications

    Methyl cyclohexanecarboxylate (CAS 4630-82-4) is an aroma-related ester used as a fragrance ingredient in perfumery and personal care, and may function as a fixative in some formulations. In cosmetics and personal care, it is used as a fragrance component in products such as perfumes, moisturizers, and shampoos at low concentrations. In household products and cleaning agents, it is added to impart or enhance scent in detergents, surface cleaners, and air fresheners. In coatings and printing inks, it can serve as a fragrance additive to impart a characteristic aroma to scented coatings and packaging inks. In industrial manufacturing, it is often employed as an intermediate or building block in the synthesis of more complex aroma compounds; formulation of its use is subject to local regulations and limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 747.75
    methanol 774.06
    isopropanol 778.22
    water 2.22
    ethyl acetate 525.26
    n-propanol 671.67
    acetone 792.87
    n-butanol 610.84
    acetonitrile 1055.39
    DMF 1095.53
    toluene 402.13
    isobutanol 589.71
    1,4-dioxane 1128.58
    methyl acetate 648.43
    THF 1049.17
    2-butanone 721.63
    n-pentanol 431.03
    sec-butanol 677.32
    n-hexane 80.58
    ethylene glycol 155.22
    NMP 998.76
    cyclohexane 186.34
    DMSO 787.49
    n-butyl acetate 564.82
    n-octanol 372.62
    chloroform 4177.23
    n-propyl acetate 461.91
    acetic acid 963.95
    dichloromethane 3332.34
    cyclohexanone 1211.92
    propylene glycol 227.12
    isopropyl acetate 328.99
    DMAc 647.69
    2-ethoxyethanol 472.97
    isopentanol 502.27
    n-heptane 67.24
    ethyl formate 675.7
    1,2-dichloroethane 1528.13
    n-hexanol 445.04
    2-methoxyethanol 704.0
    isobutyl acetate 279.34
    tetrachloromethane 630.16
    n-pentyl acetate 454.35
    transcutol 1115.71
    n-heptanol 316.08
    ethylbenzene 272.91
    MIBK 314.61
    2-propoxyethanol 536.76
    tert-butanol 760.79
    MTBE 456.1
    2-butoxyethanol 455.24
    propionic acid 815.43
    o-xylene 294.93
    formic acid 277.47
    diethyl ether 427.22
    m-xylene 273.72
    p-xylene 376.56
    chlorobenzene 998.82
    dimethyl carbonate 202.01
    n-octane 45.67
    formamide 433.95
    cyclopentanone 1206.63
    2-pentanone 499.4
    anisole 475.17
    cyclopentyl methyl ether 477.82
    gamma-butyrolactone 1562.58
    1-methoxy-2-propanol 512.89
    pyridine 1501.2
    3-pentanone 380.05
    furfural 1418.11
    n-dodecane 42.86
    diethylene glycol 380.83
    diisopropyl ether 143.09
    tert-amyl alcohol 612.31
    acetylacetone 496.76
    n-hexadecane 49.36
    acetophenone 484.03
    methyl propionate 424.83
    isopentyl acetate 471.11
    trichloroethylene 3281.05
    n-nonanol 299.16
    cyclohexanol 670.12
    benzyl alcohol 446.08
    2-ethylhexanol 300.84
    isooctanol 265.14
    dipropyl ether 255.0
    1,2-dichlorobenzene 885.44
    ethyl lactate 237.15
    propylene carbonate 991.05
    n-methylformamide 780.26
    2-pentanol 419.73
    n-pentane 81.05
    1-propoxy-2-propanol 421.8
    1-methoxy-2-propyl acetate 345.17
    2-(2-methoxypropoxy) propanol 335.85
    mesitylene 201.08
    ε-caprolactone 1012.34
    p-cymene 199.95
    epichlorohydrin 1487.23
    1,1,1-trichloroethane 1682.0
    2-aminoethanol 343.65
    morpholine-4-carbaldehyde 924.13
    sulfolane 1470.23
    2,2,4-trimethylpentane 53.94
    2-methyltetrahydrofuran 910.41
    n-hexyl acetate 609.16
    isooctane 43.32
    2-(2-butoxyethoxy)ethanol 471.13
    sec-butyl acetate 271.09
    tert-butyl acetate 328.49
    decalin 85.86
    glycerin 296.76
    diglyme 861.42
    acrylic acid 761.69
    isopropyl myristate 212.14
    n-butyric acid 926.03
    acetyl acetate 361.53
    di(2-ethylhexyl) phthalate 199.81
    ethyl propionate 337.7
    nitromethane 1373.15
    1,2-diethoxyethane 417.04
    benzonitrile 985.76
    trioctyl phosphate 159.27
    1-bromopropane 851.12
    gamma-valerolactone 1334.55
    n-decanol 209.5
    triethyl phosphate 189.99
    4-methyl-2-pentanol 226.23
    propionitrile 915.3
    vinylene carbonate 1001.11
    1,1,2-trichlorotrifluoroethane 1029.72
    DMS 344.02
    cumene 197.14
    2-octanol 264.66
    2-hexanone 453.64
    octyl acetate 277.87
    limonene 262.25
    1,2-dimethoxyethane 747.94
    ethyl orthosilicate 176.06
    tributyl phosphate 187.99
    diacetone alcohol 400.84
    N,N-dimethylaniline 305.25
    acrylonitrile 1230.22
    aniline 575.46
    1,3-propanediol 498.7
    bromobenzene 1107.74
    dibromomethane 2203.12
    1,1,2,2-tetrachloroethane 2435.35
    2-methyl-cyclohexyl acetate 298.81
    tetrabutyl urea 238.95
    diisobutyl methanol 186.64
    2-phenylethanol 382.33
    styrene 391.21
    dioctyl adipate 287.51
    dimethyl sulfate 331.96
    ethyl butyrate 382.93
    methyl lactate 266.11
    butyl lactate 339.95
    diethyl carbonate 297.43
    propanediol butyl ether 441.88
    triethyl orthoformate 265.69
    p-tert-butyltoluene 184.77
    methyl 4-tert-butylbenzoate 425.01
    morpholine 1159.0
    tert-butylamine 516.89
    n-dodecanol 156.22
    dimethoxymethane 413.71
    ethylene carbonate 804.8
    cyrene 320.44
    2-ethoxyethyl acetate 428.24
    2-ethylhexyl acetate 358.85
    1,2,4-trichlorobenzene 955.53
    4-methylpyridine 1145.57
    dibutyl ether 341.82
    2,6-dimethyl-4-heptanol 186.64
    DEF 575.0
    dimethyl isosorbide 520.02
    tetrachloroethylene 1613.81
    eugenol 386.23
    triacetin 438.07
    span 80 366.71
    1,4-butanediol 237.57
    1,1-dichloroethane 1766.21
    2-methyl-1-pentanol 364.64
    methyl formate 614.39
    2-methyl-1-butanol 501.17
    n-decane 72.54
    butyronitrile 912.33
    3,7-dimethyl-1-octanol 297.07
    1-chlorooctane 302.49
    1-chlorotetradecane 112.14
    n-nonane 72.81
    undecane 53.92
    tert-butylcyclohexane 75.71
    cyclooctane 52.22
    cyclopentanol 774.0
    tetrahydropyran 991.97
    tert-amyl methyl ether 313.49
    2,5,8-trioxanonane 532.88
    1-hexene 292.13
    2-isopropoxyethanol 337.33
    2,2,2-trifluoroethanol 335.05
    methyl butyrate 552.36

    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