Acetic acid, 2-(1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester

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  • Identifiers

    CAS number
    236391-76-7

    Molecular formula
    C15H26O4

    SMILES
    CCC(=O)OCC(=O)OC(C)C1CCCC(C1)(C)C

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 87.31%
    Musk 37.4%
    Berry 31.78%
    Sweet 29.13%
    Fatty 26.99%
    Peach 26.12%
    Buttery 25.79%
    Winey 25.63%
    Apple 25.48%
    Pineapple 24.03%

     

    Flavor
    Fruity 73.55%
    Sweet 42.08%
    Tropical 39.79%
    Fruit 39.44%
    Herbal 34.33%
    Berry 34.21%
    Bitter 33.06%
    Green 31.62%
    Apple 28.07%
    Floral 26.87%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.34 (neutral)

    Molecular weight
    270.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point

    • 147.63 ˚C est.

  • Synonyms

    • 236391-76-7
    • Acetic acid, 2-(1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester
    • DTXSID0051360
    • EC 607-255-2
    • Acetic acid, (1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester
    • Aceticacid,(1-oxopropoxy)-,1-(3,3-dimethylcyclohexyl)ethyl
    • [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] propanoate
    • 1-(3,3-Dimethylcyclohexyl)ethyl 2-(1-oxopropoxy)acetate
    • SCHEMBL1482871
    • DTXCID1029962
    • PDUFSBFWOJELLV-UHFFFAOYSA-N
    • NS00019515
    • Romandolide

  • Applications

    Acetic acid, 2-(1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester (CAS 236391-76-7) is used as a fragrance ingredient and may function as a fixative in perfumery; it can serve as a solvent or carrier in cosmetics and personal care formulations; it is used as a fragrance component and solvent in household cleaning products; it can act as a plasticizer or processing aid in coatings, paints, and polymer formulations; and at industrial scale, it may serve as a chemical intermediate in fragrance or polymer manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1325.24
    methanol 1439.13
    isopropanol 812.57
    water 1.02
    ethyl acetate 1610.1
    n-propanol 937.29
    acetone 1467.41
    n-butanol 767.02
    acetonitrile 956.49
    DMF 2280.16
    toluene 388.88
    isobutanol 651.03
    1,4-dioxane 1149.05
    methyl acetate 1073.5
    THF 1906.08
    2-butanone 1115.95
    n-pentanol 447.11
    sec-butanol 742.34
    n-hexane 23.57
    ethylene glycol 190.54
    NMP 1388.14
    cyclohexane 44.27
    DMSO 1757.45
    n-butyl acetate 757.75
    n-octanol 163.86
    chloroform 2317.05
    n-propyl acetate 666.4
    acetic acid 1246.49
    dichloromethane 2027.13
    cyclohexanone 1195.69
    propylene glycol 294.1
    isopropyl acetate 1104.73
    DMAc 1883.04
    2-ethoxyethanol 964.39
    isopentanol 705.82
    n-heptane 7.77
    ethyl formate 701.93
    1,2-dichloroethane 1704.86
    n-hexanol 423.06
    2-methoxyethanol 1692.89
    isobutyl acetate 440.4
    tetrachloromethane 257.76
    n-pentyl acetate 355.3
    transcutol 3023.26
    n-heptanol 165.79
    ethylbenzene 210.61
    MIBK 728.62
    2-propoxyethanol 989.15
    tert-butanol 1127.36
    MTBE 1160.08
    2-butoxyethanol 477.74
    propionic acid 714.67
    o-xylene 263.23
    formic acid 595.82
    diethyl ether 954.97
    m-xylene 294.41
    p-xylene 267.01
    chlorobenzene 676.43
    dimethyl carbonate 508.81
    n-octane 5.25
    formamide 998.24
    cyclopentanone 1464.31
    2-pentanone 1073.4
    anisole 598.06
    cyclopentyl methyl ether 909.05
    gamma-butyrolactone 1631.25
    1-methoxy-2-propanol 1357.2
    pyridine 969.2
    3-pentanone 708.27
    furfural 1299.25
    n-dodecane 4.95
    diethylene glycol 686.05
    diisopropyl ether 243.38
    tert-amyl alcohol 966.7
    acetylacetone 1446.56
    n-hexadecane 6.01
    acetophenone 561.02
    methyl propionate 1076.31
    isopentyl acetate 748.11
    trichloroethylene 2928.61
    n-nonanol 149.98
    cyclohexanol 537.09
    benzyl alcohol 459.35
    2-ethylhexanol 213.82
    isooctanol 141.11
    dipropyl ether 190.1
    1,2-dichlorobenzene 662.99
    ethyl lactate 312.39
    propylene carbonate 964.54
    n-methylformamide 1182.63
    2-pentanol 514.73
    n-pentane 23.42
    1-propoxy-2-propanol 575.61
    1-methoxy-2-propyl acetate 920.1
    2-(2-methoxypropoxy) propanol 536.18
    mesitylene 163.11
    ε-caprolactone 1136.82
    p-cymene 110.11
    epichlorohydrin 2314.12
    1,1,1-trichloroethane 1413.19
    2-aminoethanol 513.05
    morpholine-4-carbaldehyde 1495.26
    sulfolane 1594.75
    2,2,4-trimethylpentane 25.59
    2-methyltetrahydrofuran 1346.34
    n-hexyl acetate 525.07
    isooctane 19.28
    2-(2-butoxyethoxy)ethanol 808.88
    sec-butyl acetate 580.45
    tert-butyl acetate 1129.89
    decalin 33.93
    glycerin 396.88
    diglyme 1407.56
    acrylic acid 565.89
    isopropyl myristate 159.29
    n-butyric acid 1170.9
    acetyl acetate 996.95
    di(2-ethylhexyl) phthalate 178.1
    ethyl propionate 629.05
    nitromethane 2091.0
    1,2-diethoxyethane 700.86
    benzonitrile 515.8
    trioctyl phosphate 121.28
    1-bromopropane 725.41
    gamma-valerolactone 1830.74
    n-decanol 101.1
    triethyl phosphate 198.48
    4-methyl-2-pentanol 308.6
    propionitrile 684.88
    vinylene carbonate 775.53
    1,1,2-trichlorotrifluoroethane 1356.62
    DMS 575.02
    cumene 144.53
    2-octanol 110.22
    2-hexanone 537.14
    octyl acetate 213.28
    limonene 157.61
    1,2-dimethoxyethane 1283.01
    ethyl orthosilicate 193.92
    tributyl phosphate 181.07
    diacetone alcohol 1057.39
    N,N-dimethylaniline 341.57
    acrylonitrile 825.59
    aniline 597.87
    1,3-propanediol 780.02
    bromobenzene 691.2
    dibromomethane 1266.64
    1,1,2,2-tetrachloroethane 2445.18
    2-methyl-cyclohexyl acetate 332.42
    tetrabutyl urea 201.31
    diisobutyl methanol 119.66
    2-phenylethanol 424.25
    styrene 269.75
    dioctyl adipate 260.35
    dimethyl sulfate 789.36
    ethyl butyrate 414.03
    methyl lactate 490.01
    butyl lactate 352.91
    diethyl carbonate 285.14
    propanediol butyl ether 479.01
    triethyl orthoformate 271.74
    p-tert-butyltoluene 111.03
    methyl 4-tert-butylbenzoate 417.93
    morpholine 1603.46
    tert-butylamine 569.56
    n-dodecanol 67.75
    dimethoxymethane 1355.15
    ethylene carbonate 722.65
    cyrene 418.48
    2-ethoxyethyl acetate 681.03
    2-ethylhexyl acetate 508.53
    1,2,4-trichlorobenzene 796.24
    4-methylpyridine 1199.49
    dibutyl ether 195.61
    2,6-dimethyl-4-heptanol 119.66
    DEF 1214.22
    dimethyl isosorbide 804.51
    tetrachloroethylene 1299.78
    eugenol 383.98
    triacetin 537.77
    span 80 360.63
    1,4-butanediol 261.48
    1,1-dichloroethane 1573.01
    2-methyl-1-pentanol 464.99
    methyl formate 796.22
    2-methyl-1-butanol 647.0
    n-decane 9.34
    butyronitrile 723.85
    3,7-dimethyl-1-octanol 211.08
    1-chlorooctane 92.96
    1-chlorotetradecane 28.33
    n-nonane 7.95
    undecane 6.53
    tert-butylcyclohexane 31.39
    cyclooctane 14.02
    cyclopentanol 558.66
    tetrahydropyran 1125.28
    tert-amyl methyl ether 800.86
    2,5,8-trioxanonane 834.87
    1-hexene 156.54
    2-isopropoxyethanol 673.06
    2,2,2-trifluoroethanol 518.62
    methyl butyrate 811.95

    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