Atractylodin

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  • Identifiers

    CAS number
    55290-63-6

    Molecular formula
    C13H10O

    SMILES
    C/C=C/C#CC#C/C=C/C1=CC=CO1

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Spicy 61.45%
    Sweet 55.08%
    Cinnamon 40.59%
    Floral 37.25%
    Green 30.83%
    Warm 28.35%
    Nutty 24.26%
    Metallic 23.88%
    Anisic 23.08%
    Herbal 21.52%

     

    Flavor
    Bitter 66.44%
    Nitrile 21.29%
    Odorless 19.14%
    Oriental 18.95%
    Taco 17.51%
    Very strong 17.2%
    Bread crust 17.17%
    Cedarleaf 16.87%
    Roasted peanuts 16.86%
    Scallion 16.76%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    4.32 (weak acid)

    Molecular weight
    182.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    421°C

    Flash point

    • 130.74 ˚C est.

  • Synonyms

    • Atractylodin
    • 55290-63-6
    • 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan
    • V73E8B6UAC
    • (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan
    • DTXSID901019940
    • Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-
    • 2-((1E,7E)-nona-1,7-dien-3,5-diynyl)furan
    • RefChem:115469
    • DTXCID001477799
    • 878-371-0
    • Atractydin
    • 2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan
    • MFCD01075143
    • 2-(NONA-1,7-DIEN-3,5-DIYN-1-YL)FURAN
    • 97235-99-9
    • GRBKWAXRYIITKG-QFMFQGICSA-N
    • UNII-V73E8B6UAC
    • orb1303938
    • CHEMBL5564895
    • SCHEMBL28865936
    • CHEBI:80795
    • 2-[(1E,7E)-NONA-1,7-DIEN-3,5-DIYN-1-YL]FURAN
    • HY-N0238
    • MSK000629
    • AKOS006281381
    • CS-3672
    • EBC-616235
    • FA65488
    • AC-34063
    • AS-82932
    • C16918
    • 290A636
    • 2-[(1E,7E)-Nona-1,7-diene-3,5-diyn-1-yl]furan
    • Q27149839
    • Furan, 2-[(1E,7E)-1,7-nonadiene-3,5-diyn-1-yl]-
    • 55290-63-6

  • Applications

    With the name Atractylodin (CAS 55290-63-6), this sesquiterpenoid compound is isolated from the rhizomes of Atractylodes and is primarily used in scientific research. In pharmaceutical research, it is evaluated for pharmacological activity and as a natural-product–based lead structure to support drug discovery exploration. In analytical chemistry, it is commonly used as a reference standard for quality control of Atractylodes extracts and for developing analytical methods (HPLC/LC-MS). In natural products chemistry and phytochemical studies, it serves as a representative sesquiterpenoid for isolation, dereplication, and structural confirmation. Additionally, it is investigated for cosmetic formulation research as a potential component, assessing formulation compatibility and performance in studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 388.72
    methanol 393.28
    isopropanol 189.74
    water 0.08
    ethyl acetate 562.4
    n-propanol 269.13
    acetone 535.5
    n-butanol 239.31
    acetonitrile 411.97
    DMF 448.37
    toluene 291.68
    isobutanol 171.36
    1,4-dioxane 855.08
    methyl acetate 489.72
    THF 848.58
    2-butanone 492.25
    n-pentanol 219.58
    sec-butanol 213.22
    n-hexane 61.14
    ethylene glycol 131.84
    NMP 300.01
    cyclohexane 92.89
    DMSO 1133.21
    n-butyl acetate 307.05
    n-octanol 98.96
    chloroform 1385.58
    n-propyl acetate 315.0
    acetic acid 310.6
    dichloromethane 1579.83
    cyclohexanone 439.94
    propylene glycol 198.49
    isopropyl acetate 258.04
    DMAc 600.4
    2-ethoxyethanol 465.03
    isopentanol 205.79
    n-heptane 41.77
    ethyl formate 197.39
    1,2-dichloroethane 924.63
    n-hexanol 206.2
    2-methoxyethanol 628.82
    isobutyl acetate 210.41
    tetrachloromethane 116.45
    n-pentyl acetate 149.99
    transcutol 1978.75
    n-heptanol 77.31
    ethylbenzene 148.9
    MIBK 218.66
    2-propoxyethanol 426.87
    tert-butanol 229.59
    MTBE 325.81
    2-butoxyethanol 186.3
    propionic acid 223.66
    o-xylene 128.57
    formic acid 104.31
    diethyl ether 582.57
    m-xylene 132.47
    p-xylene 155.45
    chlorobenzene 310.94
    dimethyl carbonate 220.15
    n-octane 16.8
    formamide 196.65
    cyclopentanone 438.81
    2-pentanone 378.19
    anisole 404.66
    cyclopentyl methyl ether 369.98
    gamma-butyrolactone 445.38
    1-methoxy-2-propanol 414.33
    pyridine 718.51
    3-pentanone 325.94
    furfural 491.74
    n-dodecane 17.84
    diethylene glycol 349.68
    diisopropyl ether 122.84
    tert-amyl alcohol 229.29
    acetylacetone 506.18
    n-hexadecane 20.61
    acetophenone 310.61
    methyl propionate 425.29
    isopentyl acetate 266.46
    trichloroethylene 1533.74
    n-nonanol 97.24
    cyclohexanol 219.7
    benzyl alcohol 243.56
    2-ethylhexanol 141.9
    isooctanol 75.48
    dipropyl ether 233.37
    1,2-dichlorobenzene 266.51
    ethyl lactate 151.6
    propylene carbonate 266.81
    n-methylformamide 224.1
    2-pentanol 169.01
    n-pentane 43.26
    1-propoxy-2-propanol 281.72
    1-methoxy-2-propyl acetate 347.89
    2-(2-methoxypropoxy) propanol 320.59
    mesitylene 83.83
    ε-caprolactone 352.86
    p-cymene 76.57
    epichlorohydrin 836.86
    1,1,1-trichloroethane 531.91
    2-aminoethanol 213.48
    morpholine-4-carbaldehyde 543.54
    sulfolane 593.47
    2,2,4-trimethylpentane 28.81
    2-methyltetrahydrofuran 563.63
    n-hexyl acetate 243.28
    isooctane 22.01
    2-(2-butoxyethoxy)ethanol 436.76
    sec-butyl acetate 216.39
    tert-butyl acetate 282.42
    decalin 51.86
    glycerin 240.05
    diglyme 800.71
    acrylic acid 216.53
    isopropyl myristate 117.83
    n-butyric acid 275.61
    acetyl acetate 315.26
    di(2-ethylhexyl) phthalate 108.05
    ethyl propionate 285.27
    nitromethane 598.2
    1,2-diethoxyethane 577.08
    benzonitrile 254.08
    trioctyl phosphate 66.77
    1-bromopropane 512.63
    gamma-valerolactone 572.27
    n-decanol 78.29
    triethyl phosphate 132.07
    4-methyl-2-pentanol 105.94
    propionitrile 292.3
    vinylene carbonate 256.77
    1,1,2-trichlorotrifluoroethane 596.4
    DMS 307.23
    cumene 92.1
    2-octanol 59.34
    2-hexanone 302.01
    octyl acetate 132.85
    limonene 119.67
    1,2-dimethoxyethane 750.29
    ethyl orthosilicate 130.57
    tributyl phosphate 102.56
    diacetone alcohol 283.83
    N,N-dimethylaniline 232.31
    acrylonitrile 363.88
    aniline 294.42
    1,3-propanediol 249.2
    bromobenzene 384.66
    dibromomethane 974.16
    1,1,2,2-tetrachloroethane 1073.7
    2-methyl-cyclohexyl acetate 196.73
    tetrabutyl urea 141.56
    diisobutyl methanol 93.99
    2-phenylethanol 216.39
    styrene 230.76
    dioctyl adipate 183.33
    dimethyl sulfate 300.62
    ethyl butyrate 253.55
    methyl lactate 190.71
    butyl lactate 130.54
    diethyl carbonate 200.36
    propanediol butyl ether 213.02
    triethyl orthoformate 190.48
    p-tert-butyltoluene 72.93
    methyl 4-tert-butylbenzoate 202.76
    morpholine 897.69
    tert-butylamine 154.36
    n-dodecanol 66.18
    dimethoxymethane 549.42
    ethylene carbonate 202.56
    cyrene 235.48
    2-ethoxyethyl acetate 313.54
    2-ethylhexyl acetate 213.59
    1,2,4-trichlorobenzene 325.53
    4-methylpyridine 476.68
    dibutyl ether 215.26
    2,6-dimethyl-4-heptanol 93.99
    DEF 413.5
    dimethyl isosorbide 412.28
    tetrachloroethylene 616.4
    eugenol 233.3
    triacetin 318.03
    span 80 228.05
    1,4-butanediol 127.96
    1,1-dichloroethane 654.4
    2-methyl-1-pentanol 208.41
    methyl formate 176.61
    2-methyl-1-butanol 199.05
    n-decane 25.77
    butyronitrile 259.09
    3,7-dimethyl-1-octanol 125.18
    1-chlorooctane 104.49
    1-chlorotetradecane 51.14
    n-nonane 25.1
    undecane 20.93
    tert-butylcyclohexane 47.16
    cyclooctane 30.26
    cyclopentanol 179.51
    tetrahydropyran 707.52
    tert-amyl methyl ether 245.23
    2,5,8-trioxanonane 608.06
    1-hexene 198.98
    2-isopropoxyethanol 306.85
    2,2,2-trifluoroethanol 90.14
    methyl butyrate 333.0

    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