Atractylon

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    6989-21-5

    Molecular formula
    C15H20O

    SMILES
    CC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)C

    Retention indicies (RI)

    • DB5: 1657.0

  • Odor profile

    Woody 54.05%
    Spicy 37.58%
    Animal 37.26%
    Dry 36.96%
    Musk 36.88%
    Amber 36.49%
    Tobacco 33.47%
    Sweet 32.1%
    Earthy 29.74%
    Leathery 26.65%

    Scent© AI

  • Properties

    XLogP3-AA
    4.0

    Molecular weight
    216.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    321°C

    Flash point est.
    140.03 ˚C

  • Synonyms

    • Atractylon
    • 6989-21-5
    • Atractylone
    • (4aS,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan
    • Atractyline(Discontinued)(Sh)
    • Atractyloxide
    • (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran
    • CHEMBL486189
    • CHEBI:80796
    • DTXSID50220170
    • Atractylol
    • Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR)-
    • Naphtho(2,3-b)furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-
    • (4aR,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo(f)(1)benzofuran
    • (4aR,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran
    • (4aS,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho(2,3-b)furan
    • (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo(f)(1)benzofuran
    • Naphtho(2,3-b)furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR)-
    • Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-
    • MFCD00210477
    • SCHEMBL19082783
    • DTXCID50142661
    • GLXC-14731
    • HY-N2095
    • Naphtho[2,3-b]furan, 4,4a.alpha.,5,6,7,8,8a,9-octahydro-3,8a.beta.-dimethyl-5-methylene-
    • BDBM50241938
    • s9158
    • AKOS016013441
    • CCG-266696
    • FS-7477
    • AC-34104
    • DA-61302
    • CS-0018600
    • C16919
    • Q27149840
    • Naphtho(2,3-b)furan, 4,4aalpha,5,6,7,8,8a,9-octahydro-3,8abeta-dimethyl-5-methylene-
    • (4AS,8AR)-3,8A-DIMETHYL-5-METHYLIDENE-4H,4AH,5H,6H,7H,8H,8AH,9H-NAPHTHO[2,3-B]FURAN

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 626.57
    methanol 548.72
    isopropanol 590.11
    water 0.45
    ethyl acetate 859.56
    n-propanol 638.77
    acetone 848.95
    n-butanol 703.24
    acetonitrile 466.5
    DMF 856.0
    toluene 1283.74
    isobutanol 463.27
    1,4-dioxane 2375.08
    methyl acetate 650.65
    THF 2451.94
    2-butanone 760.25
    n-pentanol 273.57
    sec-butanol 307.19
    n-hexane 16.78
    ethylene glycol 41.87
    NMP 365.33
    cyclohexane 123.28
    DMSO 263.39
    n-butyl acetate 728.63
    n-octanol 123.17
    chloroform 2702.59
    n-propyl acetate 409.01
    acetic acid 262.35
    dichloromethane 2159.42
    cyclohexanone 1149.77
    propylene glycol 78.48
    isopropyl acetate 622.28
    DMAc 531.06
    2-ethoxyethanol 363.41
    isopentanol 563.47
    n-heptane 31.06
    ethyl formate 558.49
    1,2-dichloroethane 1059.32
    n-hexanol 476.07
    2-methoxyethanol 897.03
    isobutyl acetate 359.22
    tetrachloromethane 298.08
    n-pentyl acetate 360.85
    transcutol 1990.17
    n-heptanol 166.81
    ethylbenzene 286.56
    MIBK 468.15
    2-propoxyethanol 862.4
    tert-butanol 533.24
    MTBE 636.97
    2-butoxyethanol 373.63
    propionic acid 235.02
    o-xylene 406.76
    formic acid 80.28
    diethyl ether 793.89
    m-xylene 627.93
    p-xylene 387.87
    chlorobenzene 995.22
    dimethyl carbonate 274.22
    n-octane 12.74
    formamide 180.56
    cyclopentanone 1071.07
    2-pentanone 696.43
    anisole 580.54
    cyclopentyl methyl ether 726.31
    gamma-butyrolactone 947.32
    1-methoxy-2-propanol 668.96
    pyridine 1727.67
    3-pentanone 436.4
    furfural 886.46
    n-dodecane 13.37
    diethylene glycol 377.33
    diisopropyl ether 221.78
    tert-amyl alcohol 246.91
    acetylacetone 754.4
    n-hexadecane 16.59
    acetophenone 441.29
    methyl propionate 509.01
    isopentyl acetate 740.19
    trichloroethylene 2009.83
    n-nonanol 129.29
    cyclohexanol 459.77
    benzyl alcohol 443.72
    2-ethylhexanol 242.77
    isooctanol 141.28
    dipropyl ether 349.31
    1,2-dichlorobenzene 627.51
    ethyl lactate 135.65
    propylene carbonate 598.7
    n-methylformamide 422.42
    2-pentanol 319.4
    n-pentane 38.54
    1-propoxy-2-propanol 530.79
    1-methoxy-2-propyl acetate 797.0
    2-(2-methoxypropoxy) propanol 380.0
    mesitylene 287.26
    ε-caprolactone 792.67
    p-cymene 194.59
    epichlorohydrin 1437.91
    1,1,1-trichloroethane 867.7
    2-aminoethanol 157.02
    morpholine-4-carbaldehyde 864.14
    sulfolane 440.28
    2,2,4-trimethylpentane 22.65
    2-methyltetrahydrofuran 1071.58
    n-hexyl acetate 424.67
    isooctane 27.36
    2-(2-butoxyethoxy)ethanol 559.54
    sec-butyl acetate 335.31
    tert-butyl acetate 548.76
    decalin 40.19
    glycerin 104.32
    diglyme 1201.46
    acrylic acid 173.57
    isopropyl myristate 182.58
    n-butyric acid 648.21
    acetyl acetate 491.37
    di(2-ethylhexyl) phthalate 197.15
    ethyl propionate 329.2
    nitromethane 553.39
    1,2-diethoxyethane 906.42
    benzonitrile 752.41
    trioctyl phosphate 110.77
    1-bromopropane 621.89
    gamma-valerolactone 1528.95
    n-decanol 100.68
    triethyl phosphate 154.86
    4-methyl-2-pentanol 221.41
    propionitrile 575.72
    vinylene carbonate 657.72
    1,1,2-trichlorotrifluoroethane 456.18
    DMS 377.21
    cumene 171.92
    2-octanol 98.71
    2-hexanone 353.79
    octyl acetate 209.89
    limonene 222.97
    1,2-dimethoxyethane 1057.59
    ethyl orthosilicate 165.83
    tributyl phosphate 149.08
    diacetone alcohol 414.57
    N,N-dimethylaniline 308.03
    acrylonitrile 625.14
    aniline 884.87
    1,3-propanediol 414.23
    bromobenzene 1126.38
    dibromomethane 1249.19
    1,1,2,2-tetrachloroethane 1301.54
    2-methyl-cyclohexyl acetate 318.1
    tetrabutyl urea 180.47
    diisobutyl methanol 156.61
    2-phenylethanol 538.05
    styrene 389.1
    dioctyl adipate 254.15
    dimethyl sulfate 189.03
    ethyl butyrate 424.52
    methyl lactate 174.84
    butyl lactate 218.79
    diethyl carbonate 288.77
    propanediol butyl ether 242.77
    triethyl orthoformate 300.19
    p-tert-butyltoluene 191.51
    methyl 4-tert-butylbenzoate 327.64
    morpholine 2155.2
    tert-butylamine 357.29
    n-dodecanol 80.77
    dimethoxymethane 1095.3
    ethylene carbonate 590.78
    cyrene 255.06
    2-ethoxyethyl acetate 618.67
    2-ethylhexyl acetate 527.83
    1,2,4-trichlorobenzene 677.53
    4-methylpyridine 1699.18
    dibutyl ether 268.55
    2,6-dimethyl-4-heptanol 156.61
    DEF 561.33
    dimethyl isosorbide 634.51
    tetrachloroethylene 813.28
    eugenol 322.33
    triacetin 377.29
    span 80 303.77
    1,4-butanediol 93.92
    1,1-dichloroethane 1012.86
    2-methyl-1-pentanol 256.66
    methyl formate 357.35
    2-methyl-1-butanol 398.12
    n-decane 21.51
    butyronitrile 753.39
    3,7-dimethyl-1-octanol 189.19
    1-chlorooctane 106.72
    1-chlorotetradecane 50.29
    n-nonane 17.47
    undecane 16.41
    tert-butylcyclohexane 36.44
    cyclooctane 32.51
    cyclopentanol 377.18
    tetrahydropyran 1773.05
    tert-amyl methyl ether 274.58
    2,5,8-trioxanonane 698.71
    1-hexene 113.02
    2-isopropoxyethanol 269.62
    2,2,2-trifluoroethanol 88.69
    methyl butyrate 426.03

    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
Eugenia uniflora leaf (Brazil) 2 Eugenia uniflora L. (E. michelii Lam., E. pitanga (Berg), fam. Myrtaceae 4.0%
Protium heptaphyllum 2a leaf Protium heptaphyllum (Aubl.) March., fam. Burseraceae 1.0%