Carbonic acid, ethyl 2,3,6-trimethylcyclohexyl ester

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  • Identifiers

    CAS number
    93981-50-1

    Molecular formula
    C12H22O3

    SMILES
    CCOC(=O)OC1C(CCC(C1C)C)C

  • Odor profile

    Fragrance
    Floral 73.9%
    Fruity 70.83%
    Herbal 57.37%
    Rose 44.97%
    Fresh 41.94%
    Woody 39.6%
    Mint 39.27%
    Green 32.58%
    Jasmin 32.16%
    Sweet 30.84%

     

    Flavor
    Fruity 76.67%
    Fruit 46.93%
    Herbal 43.44%
    Tropical 39.47%
    Sweet 37.7%
    Green 35.63%
    Berry 29.26%
    Bitter 28.21%
    Pineapple 27.19%
    Raspberry 26.66%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.72 (neutral)

    Molecular weight
    214.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    235°C

    Flash point

    • 107.99 ˚C est.

  • Synonyms

    • Carbonic acid, ethyl 2,3,6-trimethylcyclohexyl ester
    • 93981-50-1
    • ethyl (2,3,6-trimethylcyclohexyl) carbonate
    • Ethyl 2,3,6-trimethylcyclohexyl carbonate
    • DTXSID30869167
    • EINECS 301-136-6
    • Ethyl 2,3,6-trimethylcyclohexylcarbonate
    • SCHEMBL3504491
    • DTXCID30817188
    • LMEAWIUATHINAJ-UHFFFAOYSA-N
    • NS00012469
    • 301-136-6

  • Applications

    Carbonic acid, ethyl 2,3,6-trimethylcyclohexyl ester (CAS 93981-50-1) is used primarily as a solvent and processing aid in coatings, inks, and adhesives due to its solvency and controlled evaporation; it also serves as a reactive intermediate in organic synthesis, enabling the formation of carbonate-containing materials or participating in transesterification to tailor polymer properties; it can function as a plasticizer for certain polymers, improving flexibility and processing behavior; it is sometimes evaluated as a specialty solvent in cleaning formulations and in electronics manufacturing as a processing solvent for coatings and photoresists; usage remains subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2231.59
    methanol 2225.88
    isopropanol 2265.9
    water 0.72
    ethyl acetate 1539.18
    n-propanol 1771.45
    acetone 1729.75
    n-butanol 1683.43
    acetonitrile 1010.72
    DMF 1828.26
    toluene 829.83
    isobutanol 1440.71
    1,4-dioxane 2805.1
    methyl acetate 1110.94
    THF 2843.8
    2-butanone 1489.76
    n-pentanol 996.86
    sec-butanol 1753.56
    n-hexane 118.99
    ethylene glycol 151.38
    NMP 1130.23
    cyclohexane 323.95
    DMSO 1056.13
    n-butyl acetate 1312.31
    n-octanol 376.23
    chloroform 3056.75
    n-propyl acetate 728.89
    acetic acid 1153.24
    dichloromethane 2223.61
    cyclohexanone 2073.95
    propylene glycol 276.17
    isopropyl acetate 1111.7
    DMAc 1160.7
    2-ethoxyethanol 909.5
    isopentanol 1501.75
    n-heptane 41.68
    ethyl formate 794.78
    1,2-dichloroethane 1794.62
    n-hexanol 1133.64
    2-methoxyethanol 1614.23
    isobutyl acetate 513.87
    tetrachloromethane 398.36
    n-pentyl acetate 628.37
    transcutol 2126.08
    n-heptanol 428.36
    ethylbenzene 379.12
    MIBK 805.04
    2-propoxyethanol 1338.51
    tert-butanol 2354.61
    MTBE 2149.39
    2-butoxyethanol 729.71
    propionic acid 775.05
    o-xylene 452.31
    formic acid 312.52
    diethyl ether 1786.81
    m-xylene 528.84
    p-xylene 537.03
    chlorobenzene 1050.8
    dimethyl carbonate 260.56
    n-octane 28.93
    formamide 468.74
    cyclopentanone 1652.42
    2-pentanone 1264.03
    anisole 644.22
    cyclopentyl methyl ether 1154.72
    gamma-butyrolactone 1627.63
    1-methoxy-2-propanol 1207.44
    pyridine 1872.12
    3-pentanone 764.4
    furfural 1302.54
    n-dodecane 28.53
    diethylene glycol 678.26
    diisopropyl ether 501.43
    tert-amyl alcohol 1746.57
    acetylacetone 1070.59
    n-hexadecane 34.24
    acetophenone 524.36
    methyl propionate 786.54
    isopentyl acetate 1205.13
    trichloroethylene 2681.96
    n-nonanol 324.27
    cyclohexanol 1417.65
    benzyl alcohol 562.79
    2-ethylhexanol 510.66
    isooctanol 363.88
    dipropyl ether 455.75
    1,2-dichlorobenzene 783.01
    ethyl lactate 232.46
    propylene carbonate 950.56
    n-methylformamide 823.17
    2-pentanol 1237.83
    n-pentane 130.79
    1-propoxy-2-propanol 862.43
    1-methoxy-2-propyl acetate 830.48
    2-(2-methoxypropoxy) propanol 503.81
    mesitylene 324.36
    ε-caprolactone 1626.92
    p-cymene 209.7
    epichlorohydrin 2182.75
    1,1,1-trichloroethane 1639.2
    2-aminoethanol 475.73
    morpholine-4-carbaldehyde 1333.91
    sulfolane 1324.16
    2,2,4-trimethylpentane 83.06
    2-methyltetrahydrofuran 2179.77
    n-hexyl acetate 798.66
    isooctane 70.41
    2-(2-butoxyethoxy)ethanol 787.36
    sec-butyl acetate 608.46
    tert-butyl acetate 1004.93
    decalin 117.95
    glycerin 297.37
    diglyme 1316.29
    acrylic acid 520.79
    isopropyl myristate 260.86
    n-butyric acid 1564.63
    acetyl acetate 744.98
    di(2-ethylhexyl) phthalate 256.4
    ethyl propionate 582.02
    nitromethane 1342.43
    1,2-diethoxyethane 981.92
    benzonitrile 770.32
    trioctyl phosphate 186.88
    1-bromopropane 1185.22
    gamma-valerolactone 2188.44
    n-decanol 230.41
    triethyl phosphate 211.05
    4-methyl-2-pentanol 645.48
    propionitrile 1000.29
    vinylene carbonate 810.8
    1,1,2-trichlorotrifluoroethane 924.3
    DMS 496.61
    cumene 265.97
    2-octanol 323.77
    2-hexanone 724.75
    octyl acetate 343.06
    limonene 325.48
    1,2-dimethoxyethane 1635.76
    ethyl orthosilicate 227.08
    tributyl phosphate 227.64
    diacetone alcohol 901.45
    N,N-dimethylaniline 393.17
    acrylonitrile 937.42
    aniline 891.05
    1,3-propanediol 1014.96
    bromobenzene 1113.73
    dibromomethane 1635.74
    1,1,2,2-tetrachloroethane 2368.51
    2-methyl-cyclohexyl acetate 434.34
    tetrabutyl urea 261.4
    diisobutyl methanol 289.62
    2-phenylethanol 648.54
    styrene 472.73
    dioctyl adipate 323.03
    dimethyl sulfate 325.22
    ethyl butyrate 575.18
    methyl lactate 301.01
    butyl lactate 408.85
    diethyl carbonate 352.37
    propanediol butyl ether 533.11
    triethyl orthoformate 380.24
    p-tert-butyltoluene 210.2
    methyl 4-tert-butylbenzoate 477.05
    morpholine 3125.93
    tert-butylamine 1426.25
    n-dodecanol 167.23
    dimethoxymethane 994.5
    ethylene carbonate 812.03
    cyrene 389.38
    2-ethoxyethyl acetate 753.01
    2-ethylhexyl acetate 851.46
    1,2,4-trichlorobenzene 820.03
    4-methylpyridine 1791.17
    dibutyl ether 422.44
    2,6-dimethyl-4-heptanol 289.62
    DEF 1141.31
    dimethyl isosorbide 766.58
    tetrachloroethylene 1436.81
    eugenol 471.26
    triacetin 456.27
    span 80 490.31
    1,4-butanediol 353.89
    1,1-dichloroethane 2040.13
    2-methyl-1-pentanol 960.62
    methyl formate 519.4
    2-methyl-1-butanol 1336.76
    n-decane 47.12
    butyronitrile 1351.0
    3,7-dimethyl-1-octanol 421.69
    1-chlorooctane 238.16
    1-chlorotetradecane 94.25
    n-nonane 41.97
    undecane 35.64
    tert-butylcyclohexane 102.86
    cyclooctane 71.32
    cyclopentanol 1194.48
    tetrahydropyran 3025.64
    tert-amyl methyl ether 1118.38
    2,5,8-trioxanonane 784.12
    1-hexene 521.41
    2-isopropoxyethanol 669.82
    2,2,2-trifluoroethanol 289.67
    methyl butyrate 861.44

    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