Cyclohexyl acetoacetate

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  • Identifiers

    CAS number
    6947-02-0

    Molecular formula
    C10H16O3

    SMILES
    CC(=O)CC(=O)OC1CCCCC1

  • Odor profile

    Fruity 95.88%
    Sweet 74.14%
    Caramellic 54.69%
    Apple 46.99%
    Floral 44.83%
    Winey 42.04%
    Pineapple 39.7%
    Green 38.92%
    Berry 35.41%
    Banana 32.33%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    Molecular weight
    184.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point est.
    111.69 ˚C

  • Synonyms

    • Cyclohexyl acetoacetate
    • Cyclohexyl 3-oxobutanoate
    • 6947-02-0
    • Cyclohexyl acetonacetate
    • ACETOACETIC ACID, CYCLOHEXYL ESTER
    • Cyclohexylacetonacetate
    • Butanoic acid, 3-oxo-, cyclohexyl ester
    • FZ8SGS0N2B
    • EINECS 230-111-1
    • NSC 57391
    • BRN 1950710
    • AI3-06230
    • UNII-FZ8SGS0N2B
    • NSC-57391
    • Butanoic acid, 3-oxo-,cyclohexyl ester
    • CYCLOHEXYL 3-OXOBUTYRATE
    • DTXSID30219688
    • 4-06-00-00050 (Beilstein Handbook Reference)
    • WLN: L6TJ AOV1V1
    • SCHEMBL7636739
    • DTXCID80142179
    • 3-oxo-butyric acid cyclohexyl ester
    • NSC57391
    • AKOS006273100
    • DB-369965
    • NS00036860
    • Butanoic acid, 3-oxo-, cyclohexyl ester (9CI)
    • 230-111-1

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 399.58
    methanol 561.46
    isopropanol 386.12
    water 1.39
    ethyl acetate 227.5
    n-propanol 292.38
    acetone 684.22
    n-butanol 272.44
    acetonitrile 275.15
    DMF 915.89
    toluene 109.56
    isobutanol 240.25
    1,4-dioxane 558.59
    methyl acetate 251.2
    THF 1095.46
    2-butanone 316.31
    n-pentanol 170.16
    sec-butanol 248.82
    n-hexane 25.59
    ethylene glycol 140.9
    NMP 892.8
    cyclohexane 51.91
    DMSO 1140.65
    n-butyl acetate 167.18
    n-octanol 94.76
    chloroform 1425.76
    n-propyl acetate 137.01
    acetic acid 825.01
    dichloromethane 838.48
    cyclohexanone 639.62
    propylene glycol 262.24
    isopropyl acetate 165.49
    DMAc 705.74
    2-ethoxyethanol 222.76
    isopentanol 250.51
    n-heptane 10.38
    ethyl formate 193.78
    1,2-dichloroethane 468.95
    n-hexanol 172.48
    2-methoxyethanol 498.17
    isobutyl acetate 106.24
    tetrachloromethane 93.62
    n-pentyl acetate 109.72
    transcutol 1045.46
    n-heptanol 70.19
    ethylbenzene 76.65
    MIBK 184.9
    2-propoxyethanol 326.49
    tert-butanol 458.39
    MTBE 201.81
    2-butoxyethanol 153.42
    propionic acid 406.21
    o-xylene 87.5
    formic acid 234.7
    diethyl ether 166.51
    m-xylene 99.7
    p-xylene 106.56
    chlorobenzene 253.09
    dimethyl carbonate 124.37
    n-octane 5.3
    formamide 259.58
    cyclopentanone 783.36
    2-pentanone 273.19
    anisole 183.57
    cyclopentyl methyl ether 332.03
    gamma-butyrolactone 902.82
    1-methoxy-2-propanol 433.65
    pyridine 431.32
    3-pentanone 189.5
    furfural 673.49
    n-dodecane 6.54
    diethylene glycol 316.29
    diisopropyl ether 54.66
    tert-amyl alcohol 264.65
    acetylacetone 389.18
    n-hexadecane 7.59
    acetophenone 198.91
    methyl propionate 212.56
    isopentyl acetate 169.15
    trichloroethylene 1064.45
    n-nonanol 80.62
    cyclohexanol 338.47
    benzyl alcohol 186.45
    2-ethylhexanol 94.47
    isooctanol 60.1
    dipropyl ether 84.82
    1,2-dichlorobenzene 246.14
    ethyl lactate 117.03
    propylene carbonate 476.82
    n-methylformamide 351.75
    2-pentanol 175.62
    n-pentane 18.33
    1-propoxy-2-propanol 226.18
    1-methoxy-2-propyl acetate 213.77
    2-(2-methoxypropoxy) propanol 241.41
    mesitylene 69.66
    ε-caprolactone 468.01
    p-cymene 50.76
    epichlorohydrin 756.0
    1,1,1-trichloroethane 458.2
    2-aminoethanol 246.76
    morpholine-4-carbaldehyde 617.78
    sulfolane 1088.81
    2,2,4-trimethylpentane 13.33
    2-methyltetrahydrofuran 527.96
    n-hexyl acetate 201.91
    isooctane 10.95
    2-(2-butoxyethoxy)ethanol 315.6
    sec-butyl acetate 103.47
    tert-butyl acetate 203.59
    decalin 26.56
    glycerin 351.7
    diglyme 467.29
    acrylic acid 390.65
    isopropyl myristate 76.61
    n-butyric acid 473.62
    acetyl acetate 223.24
    di(2-ethylhexyl) phthalate 102.04
    ethyl propionate 136.2
    nitromethane 848.59
    1,2-diethoxyethane 177.25
    benzonitrile 251.48
    trioctyl phosphate 68.83
    1-bromopropane 224.45
    gamma-valerolactone 799.84
    n-decanol 60.21
    triethyl phosphate 81.75
    4-methyl-2-pentanol 107.42
    propionitrile 213.29
    vinylene carbonate 405.26
    1,1,2-trichlorotrifluoroethane 641.56
    DMS 203.8
    cumene 60.18
    2-octanol 52.96
    2-hexanone 173.87
    octyl acetate 101.19
    limonene 76.53
    1,2-dimethoxyethane 390.62
    ethyl orthosilicate 76.68
    tributyl phosphate 92.49
    diacetone alcohol 309.47
    N,N-dimethylaniline 132.32
    acrylonitrile 288.19
    aniline 213.48
    1,3-propanediol 333.02
    bromobenzene 252.27
    dibromomethane 549.99
    1,1,2,2-tetrachloroethane 999.92
    2-methyl-cyclohexyl acetate 131.42
    tetrabutyl urea 121.74
    diisobutyl methanol 62.56
    2-phenylethanol 167.99
    styrene 100.02
    dioctyl adipate 140.59
    dimethyl sulfate 252.76
    ethyl butyrate 118.0
    methyl lactate 202.08
    butyl lactate 138.86
    diethyl carbonate 97.95
    propanediol butyl ether 254.11
    triethyl orthoformate 96.72
    p-tert-butyltoluene 50.45
    methyl 4-tert-butylbenzoate 184.75
    morpholine 644.98
    tert-butylamine 232.66
    n-dodecanol 46.58
    dimethoxymethane 310.62
    ethylene carbonate 325.64
    cyrene 236.25
    2-ethoxyethyl acetate 164.98
    2-ethylhexyl acetate 120.15
    1,2,4-trichlorobenzene 308.94
    4-methylpyridine 377.06
    dibutyl ether 99.33
    2,6-dimethyl-4-heptanol 62.56
    DEF 298.07
    dimethyl isosorbide 363.95
    tetrachloroethylene 519.83
    eugenol 183.29
    triacetin 240.46
    span 80 229.2
    1,4-butanediol 124.8
    1,1-dichloroethane 536.25
    2-methyl-1-pentanol 158.52
    methyl formate 269.63
    2-methyl-1-butanol 208.06
    n-decane 10.14
    butyronitrile 246.29
    3,7-dimethyl-1-octanol 107.35
    1-chlorooctane 56.26
    1-chlorotetradecane 23.75
    n-nonane 9.22
    undecane 7.85
    tert-butylcyclohexane 23.23
    cyclooctane 12.34
    cyclopentanol 421.05
    tetrahydropyran 524.31
    tert-amyl methyl ether 143.04
    2,5,8-trioxanonane 369.18
    1-hexene 91.4
    2-isopropoxyethanol 163.06
    2,2,2-trifluoroethanol 241.13
    methyl butyrate 192.59

    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