Anisatin

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  • Identifiers

    CAS number
    5230-87-5

    Molecular formula
    C15H20O8

    SMILES
    C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 59.83%
    Sweet 42.13%
    Woody 27.67%
    Spicy 24.92%
    Caramellic 19.85%
    Burnt 19.15%
    Cooling 18.7%
    Milky 17.12%
    Mint 16.84%
    Vanilla 16.76%

     

    Flavor
    Bitter 76.91%
    Sweet 29.54%
    Fatty 25.7%
    Sweet-like 25.23%
    Odorless 25.02%
    Fenugreek 21.64%
    Cedarleaf 21.24%
    Bland 20.9%
    Naphthalic 20.88%
    Cotton candy 20.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.9

    pKa est.
    4.62 (weak acid)

    Molecular weight
    328.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    1440°C

    Flash point

    • 237.45 ˚C est.

  • Synonyms

    • Anisatin
    • W9K8802FZL
    • DTXSID6058396
    • (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
    • (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro(9-oxatricyclo(6.3.1.01,5)dodecane-6,3'-oxetane)-2',10-dione
    • RefChem:558132
    • DTXCID7032135
    • 4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro(oxetane-3,6'-tricyclo(6.3.1.01,5)dodecane)-4,10'-dione
    • 5230-87-5
    • aniasatin
    • (-)-Anisatin
    • UNII-W9K8802FZL
    • Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-beta,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-alpha,5-beta,6a-beta,7-beta-tetrahydroxy-
    • Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-
    • SCHEMBL638960
    • CHEMBL220362
    • orb1991957
    • GEVWHIDSUOMVRI-QWNPAUMXSA-N
    • HY-N9506
    • BDBM50476092
    • MSK169186
    • AKOS040734796
    • DA-50486
    • Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R-(1alpha,4beta,5beta,6beta,6abeta,7beta,9alpha,9abeta))-
    • CS-0182027
    • NS00075481
    • G18467
    • Q2850134
    • (1R,3'S,4R,5R,6aR,7R,9R,9aS)-1,5,6a,7-Tetrahydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione
    • 4A.BETA.,5,6A,7,8,9-HEXAHYDRO-1.ALPHA.,5.BETA.,6A.BETA.,7.BETA.-TETRAHYDROXY-5,9.ALPHA.-DIMETHYLSPIRO(6H-4,9A-METHANOCYCLOPENT(D)OXOCIN-6,3'-OXETANE)-2,2'(1H)-DIONE
    • 5230-87-5

  • Applications

    Anisatin (CAS 5230-87-5) is a natural compound with high toxicity, primarily of interest for research and analytical purposes rather than as a commercial additive. Real-world applications include serving as a biochemical/toxicology research tool to study its mode of action and interactions with protein synthesis; acting as a reference material and calibration standard for analytical methods (e.g., chromatography and mass spectrometry); supporting safety assessments and toxicology studies in environmental and ecological contexts; and supporting teaching laboratories in research institutions. Due to its high toxicity, handling and use of Anisatin are strictly controlled and subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.95
    methanol 32.54
    isopropanol 2.91
    water 8.84
    ethyl acetate 4.63
    n-propanol 2.98
    acetone 16.85
    n-butanol 2.56
    acetonitrile 5.7
    DMF 104.93
    toluene 0.97
    isobutanol 1.53
    1,4-dioxane 20.24
    methyl acetate 4.67
    THF 31.33
    2-butanone 5.61
    n-pentanol 2.03
    sec-butanol 1.11
    n-hexane 0.09
    ethylene glycol 21.83
    NMP 54.02
    cyclohexane 0.21
    DMSO 197.42
    n-butyl acetate 3.26
    n-octanol 1.7
    chloroform 3.11
    n-propyl acetate 2.62
    acetic acid 8.98
    dichloromethane 5.39
    cyclohexanone 12.73
    propylene glycol 4.33
    isopropyl acetate 3.56
    DMAc 49.49
    2-ethoxyethanol 16.64
    isopentanol 1.97
    n-heptane 0.17
    ethyl formate 7.91
    1,2-dichloroethane 5.13
    n-hexanol 2.88
    2-methoxyethanol 50.42
    isobutyl acetate 1.34
    tetrachloromethane 1.04
    n-pentyl acetate 2.76
    transcutol 7.87
    n-heptanol 2.61
    ethylbenzene 0.7
    MIBK 4.52
    2-propoxyethanol 21.0
    tert-butanol 3.06
    MTBE 0.89
    2-butoxyethanol 10.05
    propionic acid 3.09
    o-xylene 1.03
    formic acid 47.73
    diethyl ether 2.31
    m-xylene 1.17
    p-xylene 1.0
    chlorobenzene 1.15
    dimethyl carbonate 12.73
    n-octane 0.11
    formamide 65.56
    cyclopentanone 24.75
    2-pentanone 6.34
    anisole 1.94
    cyclopentyl methyl ether 4.81
    gamma-butyrolactone 30.3
    1-methoxy-2-propanol 22.9
    pyridine 6.72
    3-pentanone 4.15
    furfural 30.93
    n-dodecane 0.09
    diethylene glycol 44.09
    diisopropyl ether 0.65
    tert-amyl alcohol 1.22
    acetylacetone 18.63
    n-hexadecane 0.11
    acetophenone 4.14
    methyl propionate 6.64
    isopentyl acetate 2.7
    trichloroethylene 6.98
    n-nonanol 1.81
    cyclohexanol 2.08
    benzyl alcohol 3.31
    2-ethylhexanol 1.43
    isooctanol 1.7
    dipropyl ether 1.91
    1,2-dichlorobenzene 1.73
    ethyl lactate 4.65
    propylene carbonate 10.36
    n-methylformamide 42.54
    2-pentanol 1.07
    n-pentane 0.11
    1-propoxy-2-propanol 8.12
    1-methoxy-2-propyl acetate 8.42
    2-(2-methoxypropoxy) propanol 6.06
    mesitylene 0.96
    ε-caprolactone 8.93
    p-cymene 0.93
    epichlorohydrin 21.8
    1,1,1-trichloroethane 1.64
    2-aminoethanol 10.97
    morpholine-4-carbaldehyde 63.07
    sulfolane 63.02
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 5.06
    n-hexyl acetate 2.75
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 7.65
    sec-butyl acetate 1.43
    tert-butyl acetate 3.97
    decalin 0.13
    glycerin 22.92
    diglyme 19.14
    acrylic acid 5.64
    isopropyl myristate 1.35
    n-butyric acid 4.44
    acetyl acetate 5.92
    di(2-ethylhexyl) phthalate 2.31
    ethyl propionate 3.02
    nitromethane 45.04
    1,2-diethoxyethane 3.12
    benzonitrile 3.35
    trioctyl phosphate 2.32
    1-bromopropane 1.03
    gamma-valerolactone 51.17
    n-decanol 1.28
    triethyl phosphate 2.67
    4-methyl-2-pentanol 1.04
    propionitrile 2.92
    vinylene carbonate 11.14
    1,1,2-trichlorotrifluoroethane 26.07
    DMS 4.3
    cumene 0.59
    2-octanol 1.12
    2-hexanone 3.39
    octyl acetate 2.01
    limonene 1.13
    1,2-dimethoxyethane 23.55
    ethyl orthosilicate 2.14
    tributyl phosphate 1.83
    diacetone alcohol 10.18
    N,N-dimethylaniline 2.17
    acrylonitrile 7.05
    aniline 1.89
    1,3-propanediol 14.82
    bromobenzene 0.97
    dibromomethane 2.44
    1,1,2,2-tetrachloroethane 5.23
    2-methyl-cyclohexyl acetate 2.68
    tetrabutyl urea 3.96
    diisobutyl methanol 1.1
    2-phenylethanol 4.55
    styrene 0.62
    dioctyl adipate 2.35
    dimethyl sulfate 30.92
    ethyl butyrate 2.94
    methyl lactate 14.41
    butyl lactate 3.28
    diethyl carbonate 2.18
    propanediol butyl ether 5.3
    triethyl orthoformate 2.61
    p-tert-butyltoluene 0.87
    methyl 4-tert-butylbenzoate 6.0
    morpholine 16.42
    tert-butylamine 0.92
    n-dodecanol 0.88
    dimethoxymethane 53.14
    ethylene carbonate 9.24
    cyrene 14.72
    2-ethoxyethyl acetate 4.81
    2-ethylhexyl acetate 1.99
    1,2,4-trichlorobenzene 1.97
    4-methylpyridine 4.53
    dibutyl ether 0.87
    2,6-dimethyl-4-heptanol 1.1
    DEF 13.0
    dimethyl isosorbide 13.46
    tetrachloroethylene 5.48
    eugenol 6.62
    triacetin 4.07
    span 80 4.55
    1,4-butanediol 6.78
    1,1-dichloroethane 1.63
    2-methyl-1-pentanol 1.37
    methyl formate 40.58
    2-methyl-1-butanol 1.22
    n-decane 0.15
    butyronitrile 2.66
    3,7-dimethyl-1-octanol 1.23
    1-chlorooctane 0.61
    1-chlorotetradecane 0.28
    n-nonane 0.13
    undecane 0.12
    tert-butylcyclohexane 0.08
    cyclooctane 0.15
    cyclopentanol 3.64
    tetrahydropyran 4.22
    tert-amyl methyl ether 0.91
    2,5,8-trioxanonane 14.67
    1-hexene 0.28
    2-isopropoxyethanol 7.46
    2,2,2-trifluoroethanol 14.1
    methyl butyrate 4.33

    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