Calacone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    5957-62-0

    Molecular formula
    C15H24O

    SMILES
    CC1CCC(=C(C1=O)CCC(=C)C)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 65.23%
    Woody 55.11%
    Herbal 53.34%
    Floral 47.49%
    Spicy 45.17%
    Mint 38.82%
    Fresh 37.21%
    Dry 33.34%
    Tobacco 33.06%
    Orris 30.32%

     

    Flavor
    Herbal 66.7%
    Woody 49.18%
    Spicy 38.23%
    Minty 34.22%
    Spice 33.83%
    Herb 30.14%
    Fresh 28.01%
    Celery 27.28%
    Jasmin 25.95%
    Wood 23.66%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.62 (weak base)

    Molecular weight
    220.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    286°C

    Flash point

    • 114.31 ˚C est.

  • Synonyms

    • Calacone
    • 6-methyl-2-(3-methylbut-3-enyl)-3-propan-2-ylcyclohex-2-en-1-one
    • 6-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-one
    • 5957-62-0
    • RefChem:122683
    • CHEBI:195965
    • 5957-62-0

  • Applications

    Calacone (CAS 5957-62-0) is used across several industrial applications as an intermediate, solvent, and potential odorant or fixative, depending on the formulation. In perfumery, it can act as an odorant or fixative and serves as an intermediate in fragrance synthesis. In cosmetics and personal care, it may function as a solvent or processing aid. In household products and cleaning formulations, it can be employed as a solvent or processing aid. In industrial manufacturing and coatings/inks, it serves as a solvent or processing aid for resin systems. In polymers/plastics, it may be used as a processing aid in formulation. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2975.23
    methanol 2461.37
    isopropanol 3427.8
    water 0.6
    ethyl acetate 2968.37
    n-propanol 2817.56
    acetone 2809.96
    n-butanol 3200.39
    acetonitrile 2281.34
    DMF 2948.94
    toluene 2045.23
    isobutanol 2326.75
    1,4-dioxane 4199.72
    methyl acetate 1947.04
    THF 4439.16
    2-butanone 2599.95
    n-pentanol 1578.79
    sec-butanol 2447.33
    n-hexane 465.82
    ethylene glycol 117.46
    NMP 1727.5
    cyclohexane 778.24
    DMSO 823.0
    n-butyl acetate 3003.36
    n-octanol 672.98
    chloroform 5848.93
    n-propyl acetate 1503.87
    acetic acid 1380.73
    dichloromethane 4349.85
    cyclohexanone 4009.76
    propylene glycol 262.83
    isopropyl acetate 2365.56
    DMAc 1883.95
    2-ethoxyethanol 1181.36
    isopentanol 2965.79
    n-heptane 163.18
    ethyl formate 1522.27
    1,2-dichloroethane 3229.02
    n-hexanol 2572.4
    2-methoxyethanol 2092.96
    isobutyl acetate 1050.38
    tetrachloromethane 1090.96
    n-pentyl acetate 1296.88
    transcutol 4182.93
    n-heptanol 848.23
    ethylbenzene 948.48
    MIBK 1646.77
    2-propoxyethanol 2313.13
    tert-butanol 3443.16
    MTBE 4244.26
    2-butoxyethanol 1190.8
    propionic acid 1064.54
    o-xylene 984.56
    formic acid 252.68
    diethyl ether 4054.87
    m-xylene 1209.14
    p-xylene 1185.18
    chlorobenzene 2155.37
    dimethyl carbonate 497.38
    n-octane 73.27
    formamide 427.92
    cyclopentanone 3011.81
    2-pentanone 2673.68
    anisole 1381.63
    cyclopentyl methyl ether 2200.21
    gamma-butyrolactone 2609.6
    1-methoxy-2-propanol 1809.92
    pyridine 3528.19
    3-pentanone 1642.18
    furfural 2067.54
    n-dodecane 43.66
    diethylene glycol 843.47
    diisopropyl ether 1135.09
    tert-amyl alcohol 2466.06
    acetylacetone 1924.13
    n-hexadecane 53.78
    acetophenone 1016.88
    methyl propionate 1471.78
    isopentyl acetate 2743.86
    trichloroethylene 5387.48
    n-nonanol 583.27
    cyclohexanol 2503.22
    benzyl alcohol 1018.97
    2-ethylhexanol 1206.99
    isooctanol 727.78
    dipropyl ether 1313.47
    1,2-dichlorobenzene 1477.16
    ethyl lactate 375.57
    propylene carbonate 1551.77
    n-methylformamide 1144.81
    2-pentanol 2205.65
    n-pentane 435.63
    1-propoxy-2-propanol 1724.57
    1-methoxy-2-propyl acetate 1696.48
    2-(2-methoxypropoxy) propanol 753.46
    mesitylene 710.87
    ε-caprolactone 2996.42
    p-cymene 467.04
    epichlorohydrin 3561.59
    1,1,1-trichloroethane 3401.48
    2-aminoethanol 504.17
    morpholine-4-carbaldehyde 2180.75
    sulfolane 1521.06
    2,2,4-trimethylpentane 181.83
    2-methyltetrahydrofuran 3750.26
    n-hexyl acetate 1599.14
    isooctane 167.69
    2-(2-butoxyethoxy)ethanol 1200.99
    sec-butyl acetate 1234.29
    tert-butyl acetate 1945.78
    decalin 260.91
    glycerin 299.13
    diglyme 2394.39
    acrylic acid 678.73
    isopropyl myristate 477.54
    n-butyric acid 2773.11
    acetyl acetate 1333.31
    di(2-ethylhexyl) phthalate 396.69
    ethyl propionate 1173.15
    nitromethane 1727.57
    1,2-diethoxyethane 2239.29
    benzonitrile 1731.14
    trioctyl phosphate 274.27
    1-bromopropane 2477.26
    gamma-valerolactone 3681.75
    n-decanol 366.26
    triethyl phosphate 370.17
    4-methyl-2-pentanol 1185.8
    propionitrile 2327.47
    vinylene carbonate 1430.08
    1,1,2-trichlorotrifluoroethane 1423.81
    DMS 828.18
    cumene 576.56
    2-octanol 643.71
    2-hexanone 1610.82
    octyl acetate 583.3
    limonene 722.62
    1,2-dimethoxyethane 2760.02
    ethyl orthosilicate 421.59
    tributyl phosphate 368.09
    diacetone alcohol 1424.74
    N,N-dimethylaniline 775.71
    acrylonitrile 1888.63
    aniline 1832.71
    1,3-propanediol 1275.84
    bromobenzene 2235.94
    dibromomethane 3146.36
    1,1,2,2-tetrachloroethane 4129.96
    2-methyl-cyclohexyl acetate 801.73
    tetrabutyl urea 428.57
    diisobutyl methanol 607.82
    2-phenylethanol 1228.27
    styrene 1196.72
    dioctyl adipate 522.88
    dimethyl sulfate 488.97
    ethyl butyrate 1313.18
    methyl lactate 418.44
    butyl lactate 737.38
    diethyl carbonate 706.58
    propanediol butyl ether 775.27
    triethyl orthoformate 809.88
    p-tert-butyltoluene 453.71
    methyl 4-tert-butylbenzoate 747.89
    morpholine 4960.12
    tert-butylamine 2427.92
    n-dodecanol 247.42
    dimethoxymethane 1779.08
    ethylene carbonate 1392.31
    cyrene 554.86
    2-ethoxyethyl acetate 1443.45
    2-ethylhexyl acetate 1909.95
    1,2,4-trichlorobenzene 1593.79
    4-methylpyridine 4269.8
    dibutyl ether 1106.15
    2,6-dimethyl-4-heptanol 607.82
    DEF 2562.72
    dimethyl isosorbide 1284.34
    tetrachloroethylene 2760.52
    eugenol 733.42
    triacetin 780.57
    span 80 690.27
    1,4-butanediol 359.67
    1,1-dichloroethane 4044.63
    2-methyl-1-pentanol 1593.94
    methyl formate 810.06
    2-methyl-1-butanol 2565.14
    n-decane 93.28
    butyronitrile 3290.12
    3,7-dimethyl-1-octanol 714.66
    1-chlorooctane 486.49
    1-chlorotetradecane 151.32
    n-nonane 91.26
    undecane 60.24
    tert-butylcyclohexane 239.92
    cyclooctane 187.4
    cyclopentanol 1661.37
    tetrahydropyran 5601.9
    tert-amyl methyl ether 2091.73
    2,5,8-trioxanonane 1161.21
    1-hexene 1456.35
    2-isopropoxyethanol 908.83
    2,2,2-trifluoroethanol 358.32
    methyl butyrate 1744.04

    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