Isoacorone

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  • Identifiers

    CAS number
    6168-64-5

    Molecular formula
    C15H24O2

    SMILES
    C[C@H]1CC[C@]2(CC1=O)[C@H](CC(=O)[C@@H]2C(C)C)C

  • Odor profile

    Woody 71.57%
    Mint 64.1%
    Herbal 63.39%
    Camphoreous 58.73%
    Cooling 47.9%
    Fresh 45.84%
    Spicy 44.26%
    Cedar 34.41%
    Pine 33.63%
    Earthy 33.12%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    Molecular weight
    236.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    347°C

    Flash point est.
    129.02 ˚C

  • Synonyms

    • Isoacoron
    • 6168-64-5
    • Isoacorone
    • NSC-147746
    • (-)-Isoacorone
    • EINECS 228-206-8
    • NSC 147746
    • JXC4LT8GCA
    • DTXSID601318383
    • (1R-(1alpha,4beta,5beta,8S*))-1-Isopropyl-4,8-dimethylspiro(4.5)decane-2,7-dione
    • Spiro(4.5)decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1R-(1alpha,4beta,5beta(S*)))-
    • Spiro[4.5]decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-,(1R,4S,5S,8S)-

  • Applications

    Isoacorone (CAS 6168-64-5) is a fragrance ingredient applied to impart dry-woody, herbal/camphoraceous and light amber nuances in fine fragrances, air care and candles, soaps, detergents and personal-care products; it is also used as a modifier/booster to enhance lift and longevity, smooth note transitions in compositions, mask technical base odors, serve as a reference standard in GC/GC-MS analytics and structure–odor research, and act as a synthetic intermediate for related aroma molecules, with use subject to IFRA guidance, purity specifications, and regional safety/labeling regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 677.34
    methanol 1094.16
    isopropanol 749.53
    water 8.02
    ethyl acetate 892.77
    n-propanol 667.58
    acetone 1408.27
    n-butanol 614.23
    acetonitrile 1250.31
    DMF 1274.16
    toluene 1018.55
    isobutanol 547.81
    1,4-dioxane 1606.68
    methyl acetate 845.63
    THF 2754.54
    2-butanone 948.81
    n-pentanol 228.57
    sec-butanol 404.02
    n-hexane 22.38
    ethylene glycol 124.95
    NMP 1016.56
    cyclohexane 107.09
    DMSO 601.02
    n-butyl acetate 407.99
    n-octanol 133.42
    chloroform 3076.08
    n-propyl acetate 348.61
    acetic acid 800.09
    dichloromethane 2202.32
    cyclohexanone 1656.75
    propylene glycol 162.96
    isopropyl acetate 644.77
    DMAc 699.18
    2-ethoxyethanol 334.21
    isopentanol 496.28
    n-heptane 14.12
    ethyl formate 630.96
    1,2-dichloroethane 1201.42
    n-hexanol 331.01
    2-methoxyethanol 852.33
    isobutyl acetate 255.01
    tetrachloromethane 425.25
    n-pentyl acetate 294.34
    transcutol 780.82
    n-heptanol 156.07
    ethylbenzene 260.55
    MIBK 488.6
    2-propoxyethanol 600.82
    tert-butanol 650.08
    MTBE 497.37
    2-butoxyethanol 306.03
    propionic acid 571.28
    o-xylene 385.25
    formic acid 304.35
    diethyl ether 652.03
    m-xylene 550.05
    p-xylene 350.62
    chlorobenzene 983.74
    dimethyl carbonate 338.95
    n-octane 7.59
    formamide 458.65
    cyclopentanone 1983.31
    2-pentanone 849.11
    anisole 431.42
    cyclopentyl methyl ether 900.39
    gamma-butyrolactone 2009.26
    1-methoxy-2-propanol 686.33
    pyridine 1571.15
    3-pentanone 564.47
    furfural 1395.6
    n-dodecane 6.68
    diethylene glycol 430.79
    diisopropyl ether 179.42
    tert-amyl alcohol 336.24
    acetylacetone 920.22
    n-hexadecane 8.37
    acetophenone 414.9
    methyl propionate 629.45
    isopentyl acetate 405.59
    trichloroethylene 2451.11
    n-nonanol 114.51
    cyclohexanol 675.34
    benzyl alcohol 395.54
    2-ethylhexanol 153.29
    isooctanol 125.63
    dipropyl ether 154.31
    1,2-dichlorobenzene 668.17
    ethyl lactate 168.58
    propylene carbonate 919.13
    n-methylformamide 849.58
    2-pentanol 364.71
    n-pentane 35.66
    1-propoxy-2-propanol 343.66
    1-methoxy-2-propyl acetate 458.16
    2-(2-methoxypropoxy) propanol 208.39
    mesitylene 279.65
    ε-caprolactone 1139.23
    p-cymene 119.91
    epichlorohydrin 1818.76
    1,1,1-trichloroethane 1349.7
    2-aminoethanol 260.12
    morpholine-4-carbaldehyde 985.56
    sulfolane 1318.6
    2,2,4-trimethylpentane 21.49
    2-methyltetrahydrofuran 1334.69
    n-hexyl acetate 400.54
    isooctane 20.51
    2-(2-butoxyethoxy)ethanol 287.27
    sec-butyl acetate 269.81
    tert-butyl acetate 521.08
    decalin 38.86
    glycerin 259.32
    diglyme 628.86
    acrylic acid 524.19
    isopropyl myristate 115.72
    n-butyric acid 874.64
    acetyl acetate 652.6
    di(2-ethylhexyl) phthalate 136.49
    ethyl propionate 317.15
    nitromethane 1419.75
    1,2-diethoxyethane 279.95
    benzonitrile 731.44
    trioctyl phosphate 92.81
    1-bromopropane 620.12
    gamma-valerolactone 1946.84
    n-decanol 74.61
    triethyl phosphate 120.93
    4-methyl-2-pentanol 210.91
    propionitrile 948.12
    vinylene carbonate 928.3
    1,1,2-trichlorotrifluoroethane 822.17
    DMS 385.59
    cumene 152.68
    2-octanol 108.99
    2-hexanone 316.5
    octyl acetate 148.68
    limonene 153.43
    1,2-dimethoxyethane 612.18
    ethyl orthosilicate 114.44
    tributyl phosphate 113.59
    diacetone alcohol 435.32
    N,N-dimethylaniline 241.61
    acrylonitrile 1113.94
    aniline 845.2
    1,3-propanediol 499.22
    bromobenzene 999.53
    dibromomethane 1312.66
    1,1,2,2-tetrachloroethane 1643.51
    2-methyl-cyclohexyl acetate 210.42
    tetrabutyl urea 133.57
    diisobutyl methanol 99.04
    2-phenylethanol 395.65
    styrene 320.02
    dioctyl adipate 154.48
    dimethyl sulfate 469.15
    ethyl butyrate 253.03
    methyl lactate 288.75
    butyl lactate 217.54
    diethyl carbonate 184.61
    propanediol butyl ether 238.2
    triethyl orthoformate 168.87
    p-tert-butyltoluene 118.55
    methyl 4-tert-butylbenzoate 287.72
    morpholine 1577.58
    tert-butylamine 340.15
    n-dodecanol 50.5
    dimethoxymethane 864.25
    ethylene carbonate 828.76
    cyrene 262.14
    2-ethoxyethyl acetate 413.35
    2-ethylhexyl acetate 289.45
    1,2,4-trichlorobenzene 746.77
    4-methylpyridine 1468.95
    dibutyl ether 124.12
    2,6-dimethyl-4-heptanol 99.04
    DEF 588.87
    dimethyl isosorbide 432.54
    tetrachloroethylene 1104.64
    eugenol 256.62
    triacetin 316.91
    span 80 198.37
    1,4-butanediol 141.43
    1,1-dichloroethane 1508.0
    2-methyl-1-pentanol 213.04
    methyl formate 773.25
    2-methyl-1-butanol 421.21
    n-decane 13.39
    butyronitrile 861.09
    3,7-dimethyl-1-octanol 125.27
    1-chlorooctane 90.52
    1-chlorotetradecane 28.85
    n-nonane 12.09
    undecane 8.86
    tert-butylcyclohexane 31.6
    cyclooctane 25.02
    cyclopentanol 796.19
    tetrahydropyran 1581.31
    tert-amyl methyl ether 265.41
    2,5,8-trioxanonane 327.67
    1-hexene 111.47
    2-isopropoxyethanol 237.51
    2,2,2-trifluoroethanol 412.92
    methyl butyrate 417.6

    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

Botanical

Name CAS Botanical Proportion
Eucalyptus globulus (Hungary) fruit 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.1%
Calamus (Mongolia) root 8015-79-0 Acorus calamus L., fam. Araceae 5.7%
Calamus (Germany) 1a root 8015-79-0 Acorus calamus L., fam. Araceae 0.3%
Calamus (Germany) 1b root 8015-79-0 Acorus calamus L., fam. Araceae 2.4%
Calamus (Canada) root 8015-79-0 Acorus calamus L., fam. Araceae 0.8%