Neoanisatin

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  • Identifiers

    CAS number
    15589-82-9

    Molecular formula
    C15H20O7

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 47.92%
    Sweet 41.61%
    Woody 35.91%
    Spicy 31.22%
    Mint 24.02%
    Cooling 21.77%
    Lactonic 20.69%
    Herbal 20.28%
    Camphoreous 19.92%
    Tobacco 18.81%

     

    Flavor
    Bitter 78.47%
    Fatty 28.25%
    Sweet-like 24.08%
    Cedarleaf 22.01%
    Fenugreek 21.44%
    Odorless 21.1%
    Cotton candy 20.95%
    Ripe apricot 20.92%
    Naphthalic 20.85%
    Extremely sweet 20.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    4.78 (weak acid)

    Molecular weight
    312.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    1033°C

    Flash point

    • 221.22 ˚C est.

  • Synonyms

    • Neoanisatin
    • 15589-82-9
    • (1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
    • Hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione (1R-(1alpha,4beta,5beta,6beta,6aalpha,9alpha,9abeta))-
    • Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a-trihydroxy-5,9-dimethyl-, (1S-(1-alpha,4-beta,5-beta,6-beta,6a-alpha,9-alpha,9a-beta))-
    • (1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro(9-oxatricyclo(6.3.1.01,5)dodecane-6,3'-oxetane)-2',10-dione
    • RefChem:165090
    • (1R,4R,5R,6R,6aR,9R,9aS)-4,5,6a,7,8,9-Hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro[6H-4,9a-methanoc
    • DTXSID30935311
    • (1R,3'R,4R,5R,6aR,9R,9aS)-1,5,6a-Trihydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione
    • (1r,4r,5r,6r,6Ar,9r,9as)-4,5,6a,7,8,9-hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro[6h-4,9a-methanocyclopenta[d]oxocin-6,3'-oxetane]-2,2'(1H)-dione
    • 1,5,6a-Trihydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione
    • 15589-82-9

  • Applications

    Neoanisatin (CAS 15589-82-9) is typically used as an organic synthesis intermediate and a building block in fragrance and flavor chemistry, serving as a precursor to aroma compounds employed in perfumery and taste formulations. It may also find applications in cosmetics and personal care as an ingredient or processing aid. In the materials sector, it can act as a precursor or additive in polymers and plastics formulations, and in coatings and inks as a specialty chemical additive or crosslinking reagent. Additionally, it may function as a solvent or co-solvent in certain formulation processes, with all uses subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.31
    methanol 28.02
    isopropanol 3.73
    water 3.78
    ethyl acetate 7.09
    n-propanol 3.49
    acetone 23.33
    n-butanol 3.57
    acetonitrile 7.81
    DMF 113.43
    toluene 1.68
    isobutanol 2.22
    1,4-dioxane 24.71
    methyl acetate 7.3
    THF 42.1
    2-butanone 8.88
    n-pentanol 2.64
    sec-butanol 1.51
    n-hexane 0.09
    ethylene glycol 17.69
    NMP 64.16
    cyclohexane 0.22
    DMSO 187.41
    n-butyl acetate 5.16
    n-octanol 2.15
    chloroform 6.87
    n-propyl acetate 4.1
    acetic acid 10.78
    dichloromethane 9.21
    cyclohexanone 21.22
    propylene glycol 4.68
    isopropyl acetate 5.82
    DMAc 56.85
    2-ethoxyethanol 17.06
    isopentanol 3.1
    n-heptane 0.17
    ethyl formate 10.62
    1,2-dichloroethane 8.25
    n-hexanol 4.15
    2-methoxyethanol 50.5
    isobutyl acetate 2.58
    tetrachloromethane 1.83
    n-pentyl acetate 4.29
    transcutol 9.7
    n-heptanol 3.34
    ethylbenzene 1.06
    MIBK 7.13
    2-propoxyethanol 26.17
    tert-butanol 4.46
    MTBE 1.18
    2-butoxyethanol 12.35
    propionic acid 4.66
    o-xylene 1.62
    formic acid 38.57
    diethyl ether 2.44
    m-xylene 1.9
    p-xylene 1.68
    chlorobenzene 2.57
    dimethyl carbonate 16.89
    n-octane 0.11
    formamide 57.05
    cyclopentanone 38.78
    2-pentanone 9.74
    anisole 3.12
    cyclopentyl methyl ether 6.21
    gamma-butyrolactone 45.07
    1-methoxy-2-propanol 28.34
    pyridine 10.42
    3-pentanone 6.44
    furfural 42.51
    n-dodecane 0.11
    diethylene glycol 48.04
    diisopropyl ether 0.82
    tert-amyl alcohol 1.79
    acetylacetone 27.94
    n-hexadecane 0.13
    acetophenone 6.85
    methyl propionate 9.69
    isopentyl acetate 4.67
    trichloroethylene 13.97
    n-nonanol 2.38
    cyclohexanol 3.2
    benzyl alcohol 5.36
    2-ethylhexanol 2.18
    isooctanol 2.43
    dipropyl ether 2.01
    1,2-dichlorobenzene 3.6
    ethyl lactate 6.74
    propylene carbonate 17.18
    n-methylformamide 44.96
    2-pentanol 1.6
    n-pentane 0.1
    1-propoxy-2-propanol 10.84
    1-methoxy-2-propyl acetate 12.65
    2-(2-methoxypropoxy) propanol 8.38
    mesitylene 1.47
    ε-caprolactone 14.48
    p-cymene 1.46
    epichlorohydrin 32.97
    1,1,1-trichloroethane 3.75
    2-aminoethanol 10.73
    morpholine-4-carbaldehyde 69.61
    sulfolane 79.74
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 7.39
    n-hexyl acetate 4.35
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 9.76
    sec-butyl acetate 2.55
    tert-butyl acetate 6.42
    decalin 0.17
    glycerin 23.18
    diglyme 22.86
    acrylic acid 8.42
    isopropyl myristate 2.23
    n-butyric acid 7.22
    acetyl acetate 9.59
    di(2-ethylhexyl) phthalate 3.97
    ethyl propionate 4.72
    nitromethane 53.09
    1,2-diethoxyethane 4.1
    benzonitrile 6.2
    trioctyl phosphate 3.54
    1-bromopropane 1.64
    gamma-valerolactone 69.29
    n-decanol 1.73
    triethyl phosphate 4.08
    4-methyl-2-pentanol 1.64
    propionitrile 4.44
    vinylene carbonate 18.28
    1,1,2-trichlorotrifluoroethane 34.65
    DMS 7.13
    cumene 0.98
    2-octanol 1.46
    2-hexanone 5.3
    octyl acetate 3.1
    limonene 1.7
    1,2-dimethoxyethane 26.75
    ethyl orthosilicate 3.27
    tributyl phosphate 3.11
    diacetone alcohol 15.05
    N,N-dimethylaniline 3.19
    acrylonitrile 10.93
    aniline 3.38
    1,3-propanediol 16.64
    bromobenzene 2.17
    dibromomethane 4.25
    1,1,2,2-tetrachloroethane 10.39
    2-methyl-cyclohexyl acetate 4.61
    tetrabutyl urea 6.12
    diisobutyl methanol 1.65
    2-phenylethanol 7.66
    styrene 0.99
    dioctyl adipate 3.97
    dimethyl sulfate 38.07
    ethyl butyrate 4.51
    methyl lactate 19.2
    butyl lactate 5.12
    diethyl carbonate 3.44
    propanediol butyl ether 6.75
    triethyl orthoformate 3.86
    p-tert-butyltoluene 1.34
    methyl 4-tert-butylbenzoate 9.44
    morpholine 19.75
    tert-butylamine 1.26
    n-dodecanol 1.22
    dimethoxymethane 57.02
    ethylene carbonate 14.99
    cyrene 20.38
    2-ethoxyethyl acetate 7.05
    2-ethylhexyl acetate 3.47
    1,2,4-trichlorobenzene 4.5
    4-methylpyridine 8.1
    dibutyl ether 1.13
    2,6-dimethyl-4-heptanol 1.65
    DEF 17.11
    dimethyl isosorbide 19.34
    tetrachloroethylene 9.53
    eugenol 10.07
    triacetin 6.95
    span 80 6.6
    1,4-butanediol 7.41
    1,1-dichloroethane 3.38
    2-methyl-1-pentanol 2.14
    methyl formate 45.75
    2-methyl-1-butanol 1.9
    n-decane 0.17
    butyronitrile 4.09
    3,7-dimethyl-1-octanol 1.91
    1-chlorooctane 0.81
    1-chlorotetradecane 0.4
    n-nonane 0.13
    undecane 0.13
    tert-butylcyclohexane 0.12
    cyclooctane 0.14
    cyclopentanol 5.29
    tetrahydropyran 5.61
    tert-amyl methyl ether 1.23
    2,5,8-trioxanonane 17.81
    1-hexene 0.34
    2-isopropoxyethanol 8.89
    2,2,2-trifluoroethanol 16.8
    methyl butyrate 6.79

    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