Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-propanoate

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  • Identifiers

    CAS number
    40702-13-4

    Molecular formula
    C13H24O2

    SMILES
    CCC(=O)OC1CCCCC1C(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.14%
    Woody 79.69%
    Herbal 61.59%
    Floral 49.16%
    Balsamic 41.26%
    Pine 40.28%
    Mint 39.73%
    Spicy 38.98%
    Camphoreous 38.47%
    Green 38.12%

     

    Flavor
    Herbal 51.54%
    Green 51.19%
    Fruity 47.58%
    Sweet 41.86%
    Tropical 39.52%
    Bitter 37.57%
    Floral 34.02%
    Woody 33.88%
    Fruit 33.09%
    Citrus 31.92%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.28 (weak base)

    Molecular weight
    212.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    247°C

    Flash point

    • 104.09 ˚C est.

  • Synonyms

    • 40702-13-4
    • EINECS 255-044-5
    • Cyclohexanol, 2-(1,1-dimethylethyl)-, propanoate
    • Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-propanoate
    • DTXSID20866009
    • RefChem:129622
    • DTXCID50814351
    • 2-tert-Butylcyclohexyl propionate
    • (2-tert-butylcyclohexyl) propanoate
    • 2-TERT-BUTYLCYCLOHEXYL PROPANOATE
    • SCHEMBL7131281
    • YDUUSEAKCIZTQF-UHFFFAOYSA-N
    • NS00012038
    • 40702-13-4

  • Applications

    Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-propanoate (CAS number: 40702-13-4) is used primarily as a fragrance ingredient and solvent in cosmetic, personal care, and household product formulations; it also acts as a processing solvent or fragrance carrier in industrial manufacturing, and can serve as a formulation component in coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2326.07
    methanol 2247.2
    isopropanol 2756.4
    water 1.71
    ethyl acetate 2072.2
    n-propanol 2195.82
    acetone 2350.41
    n-butanol 2146.16
    acetonitrile 1923.99
    DMF 2122.01
    toluene 1513.39
    isobutanol 2213.36
    1,4-dioxane 2951.8
    methyl acetate 1521.05
    THF 4212.36
    2-butanone 1944.09
    n-pentanol 1268.94
    sec-butanol 2252.83
    n-hexane 605.72
    ethylene glycol 216.08
    NMP 2158.37
    cyclohexane 1171.42
    DMSO 1197.7
    n-butyl acetate 2241.58
    n-octanol 977.13
    chloroform 6587.31
    n-propyl acetate 1182.3
    acetic acid 1706.53
    dichloromethane 4090.92
    cyclohexanone 4072.94
    propylene glycol 503.98
    isopropyl acetate 1649.7
    DMAc 1616.2
    2-ethoxyethanol 896.32
    isopentanol 2093.6
    n-heptane 308.83
    ethyl formate 1308.91
    1,2-dichloroethane 2484.7
    n-hexanol 2178.14
    2-methoxyethanol 1544.35
    isobutyl acetate 996.26
    tetrachloromethane 1173.73
    n-pentyl acetate 1289.3
    transcutol 2803.92
    n-heptanol 929.42
    ethylbenzene 858.67
    MIBK 1300.72
    2-propoxyethanol 1771.97
    tert-butanol 2967.52
    MTBE 2809.03
    2-butoxyethanol 1054.64
    propionic acid 1431.21
    o-xylene 971.36
    formic acid 386.64
    diethyl ether 2066.29
    m-xylene 1094.21
    p-xylene 1250.29
    chlorobenzene 1999.74
    dimethyl carbonate 509.3
    n-octane 135.37
    formamide 448.33
    cyclopentanone 3059.22
    2-pentanone 1861.55
    anisole 1090.83
    cyclopentyl methyl ether 2177.11
    gamma-butyrolactone 3040.62
    1-methoxy-2-propanol 1402.15
    pyridine 2583.27
    3-pentanone 1274.69
    furfural 2237.11
    n-dodecane 102.24
    diethylene glycol 840.27
    diisopropyl ether 851.63
    tert-amyl alcohol 2341.45
    acetylacetone 1597.6
    n-hexadecane 120.97
    acetophenone 1006.64
    methyl propionate 1225.78
    isopentyl acetate 2111.94
    trichloroethylene 4606.04
    n-nonanol 798.48
    cyclohexanol 2618.26
    benzyl alcohol 887.67
    2-ethylhexanol 1157.01
    isooctanol 753.91
    dipropyl ether 1075.56
    1,2-dichlorobenzene 1600.58
    ethyl lactate 455.89
    propylene carbonate 2135.98
    n-methylformamide 1010.88
    2-pentanol 1707.82
    n-pentane 497.67
    1-propoxy-2-propanol 1474.51
    1-methoxy-2-propyl acetate 1419.62
    2-(2-methoxypropoxy) propanol 837.84
    mesitylene 751.62
    ε-caprolactone 3193.76
    p-cymene 556.65
    epichlorohydrin 3085.4
    1,1,1-trichloroethane 3362.03
    2-aminoethanol 633.23
    morpholine-4-carbaldehyde 1993.3
    sulfolane 2609.14
    2,2,4-trimethylpentane 266.7
    2-methyltetrahydrofuran 3305.98
    n-hexyl acetate 1890.35
    isooctane 211.79
    2-(2-butoxyethoxy)ethanol 1161.12
    sec-butyl acetate 1020.67
    tert-butyl acetate 1550.18
    decalin 382.0
    glycerin 508.31
    diglyme 1834.63
    acrylic acid 1008.63
    isopropyl myristate 630.99
    n-butyric acid 2692.27
    acetyl acetate 1219.03
    di(2-ethylhexyl) phthalate 525.33
    ethyl propionate 954.95
    nitromethane 1941.66
    1,2-diethoxyethane 1232.23
    benzonitrile 1616.94
    trioctyl phosphate 418.42
    1-bromopropane 2167.03
    gamma-valerolactone 3511.05
    n-decanol 545.02
    triethyl phosphate 429.41
    4-methyl-2-pentanol 1002.69
    propionitrile 1878.06
    vinylene carbonate 1815.5
    1,1,2-trichlorotrifluoroethane 1727.69
    DMS 961.18
    cumene 603.3
    2-octanol 759.09
    2-hexanone 1284.06
    octyl acetate 789.11
    limonene 891.05
    1,2-dimethoxyethane 1817.38
    ethyl orthosilicate 441.78
    tributyl phosphate 519.57
    diacetone alcohol 1310.52
    N,N-dimethylaniline 703.57
    acrylonitrile 1595.79
    aniline 1404.35
    1,3-propanediol 1025.43
    bromobenzene 2214.43
    dibromomethane 3260.96
    1,1,2,2-tetrachloroethane 4157.7
    2-methyl-cyclohexyl acetate 944.22
    tetrabutyl urea 585.81
    diisobutyl methanol 613.57
    2-phenylethanol 1094.6
    styrene 978.12
    dioctyl adipate 747.71
    dimethyl sulfate 693.59
    ethyl butyrate 1118.64
    methyl lactate 546.78
    butyl lactate 871.96
    diethyl carbonate 712.74
    propanediol butyl ether 988.15
    triethyl orthoformate 743.96
    p-tert-butyltoluene 553.4
    methyl 4-tert-butylbenzoate 953.35
    morpholine 3275.22
    tert-butylamine 2241.75
    n-dodecanol 396.92
    dimethoxymethane 1187.69
    ethylene carbonate 1710.58
    cyrene 674.96
    2-ethoxyethyl acetate 1162.14
    2-ethylhexyl acetate 1608.38
    1,2,4-trichlorobenzene 1822.09
    4-methylpyridine 2900.1
    dibutyl ether 1071.19
    2,6-dimethyl-4-heptanol 613.57
    DEF 1705.03
    dimethyl isosorbide 1398.7
    tetrachloroethylene 2642.87
    eugenol 781.03
    triacetin 1085.77
    span 80 938.4
    1,4-butanediol 416.25
    1,1-dichloroethane 3417.75
    2-methyl-1-pentanol 1209.94
    methyl formate 842.94
    2-methyl-1-butanol 1860.84
    n-decane 191.48
    butyronitrile 2463.64
    3,7-dimethyl-1-octanol 908.99
    1-chlorooctane 748.67
    1-chlorotetradecane 275.94
    n-nonane 200.74
    undecane 133.19
    tert-butylcyclohexane 337.7
    cyclooctane 341.25
    cyclopentanol 2280.6
    tetrahydropyran 4022.5
    tert-amyl methyl ether 1630.98
    2,5,8-trioxanonane 1131.36
    1-hexene 1442.02
    2-isopropoxyethanol 788.32
    2,2,2-trifluoroethanol 538.66
    methyl butyrate 1406.2

    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