3-Acetoxyscirpene-4,15-diol

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  • Identifiers

    CAS number
    70402-13-0

    Molecular formula
    C17H24O6

    SMILES
    CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)O)C)CO

    Safety labels

  • Odor profile

    Fragrance
    Odorless 54.54%
    Woody 23.67%
    Sweet 22.48%
    Mint 20.96%
    Cooling 20.33%
    Floral 17.86%
    Spicy 17.26%
    Milky 16.77%
    Vanilla 16.67%
    Fresh 15.49%

     

    Flavor
    Bitter 73.44%
    Fatty 34.17%
    Sweet-like 23.97%
    Cedarleaf 21.6%
    Odorless 20.99%
    Metallic 20.76%
    Naphthalic 20.48%
    Ripe apricot 20.43%
    Toffee 20.14%
    Cauliflower 20.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    5.53 (weak acid)

    Molecular weight
    324.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    410°C

    Flash point

    • 209.53 ˚C est.

  • Synonyms

    • 3-Acetoxyscirpene-4,15-diol
    • [(1S,2R,7R,9R,10R,11S,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
    • ((1S,2R,7R,9R,10R,11S,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-10-yl) acetate
    • RefChem:911103
    • 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.02,7)dodecan)-5'-en-10'-yl acetate
    • 70402-13-0
    • 5L6MAJ6ENI
    • NSC298222
    • (3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol
    • UNII-5L6MAJ6ENI
    • 3-ACETOXYSCIRPENOL
    • SCIRPENOL 3-ACETATE
    • DTXSID20990611
    • CHEBI:175141
    • Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 3-acetate, (3alpha,4beta)-
    • 4,15-Dihydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
    • 4beta,15-Dihydroxy-12,13-epoxytrichothec-9-en-3alpha-yl acetate
    • TRICHOTHEC-9-ENE-3,4,15-TRIOL, 12,13-EPOXY-, 3-ACETATE, (3.ALPHA.,4.BETA.)-
    • 70402-13-0

  • Applications

    3-Acetoxyscirpene-4,15-diol (CAS 70402-13-0) is typically handled as an aroma-related intermediate and precursor in fragrance chemistry, where it may be used to synthesize aroma compounds and to develop specific odor profiles. In cosmetics and personal care, it may serve as a fragrance ingredient or provide scent components in formulations. In household products, it may be evaluated as a scent additive or odor-modifying component. In coatings and inks, it can function as a specialty intermediate for fragrance integration or odor tuning in decorative coatings and printing formulations. In industrial manufacturing, it is used as a synthetic building block or intermediate in the production of fine chemicals, particularly for aroma-related derivatives, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.4
    methanol 37.8
    isopropanol 5.84
    water 0.4
    ethyl acetate 24.99
    n-propanol 7.28
    acetone 50.77
    n-butanol 6.25
    acetonitrile 30.51
    DMF 138.78
    toluene 7.33
    isobutanol 5.09
    1,4-dioxane 53.2
    methyl acetate 26.07
    THF 96.7
    2-butanone 27.31
    n-pentanol 4.99
    sec-butanol 2.78
    n-hexane 0.15
    ethylene glycol 14.71
    NMP 112.42
    cyclohexane 0.72
    DMSO 155.98
    n-butyl acetate 12.87
    n-octanol 3.77
    chloroform 46.72
    n-propyl acetate 15.41
    acetic acid 62.77
    dichloromethane 41.83
    cyclohexanone 52.38
    propylene glycol 6.33
    isopropyl acetate 18.4
    DMAc 102.33
    2-ethoxyethanol 31.36
    isopentanol 6.67
    n-heptane 0.26
    ethyl formate 20.57
    1,2-dichloroethane 23.88
    n-hexanol 7.68
    2-methoxyethanol 65.22
    isobutyl acetate 11.3
    tetrachloromethane 5.05
    n-pentyl acetate 11.05
    transcutol 42.56
    n-heptanol 6.28
    ethylbenzene 3.5
    MIBK 17.44
    2-propoxyethanol 47.96
    tert-butanol 7.94
    MTBE 4.12
    2-butoxyethanol 25.9
    propionic acid 18.59
    o-xylene 5.1
    formic acid 65.41
    diethyl ether 7.34
    m-xylene 5.23
    p-xylene 5.54
    chlorobenzene 12.22
    dimethyl carbonate 35.45
    n-octane 0.13
    formamide 93.77
    cyclopentanone 84.43
    2-pentanone 24.38
    anisole 13.05
    cyclopentyl methyl ether 18.54
    gamma-butyrolactone 95.71
    1-methoxy-2-propanol 43.9
    pyridine 44.85
    3-pentanone 19.48
    furfural 80.79
    n-dodecane 0.16
    diethylene glycol 57.15
    diisopropyl ether 2.5
    tert-amyl alcohol 4.26
    acetylacetone 54.47
    n-hexadecane 0.19
    acetophenone 23.11
    methyl propionate 28.34
    isopentyl acetate 13.56
    trichloroethylene 63.31
    n-nonanol 4.59
    cyclohexanol 7.35
    benzyl alcohol 16.48
    2-ethylhexanol 4.9
    isooctanol 5.37
    dipropyl ether 5.32
    1,2-dichlorobenzene 12.87
    ethyl lactate 16.47
    propylene carbonate 40.07
    n-methylformamide 65.46
    2-pentanol 3.0
    n-pentane 0.18
    1-propoxy-2-propanol 22.67
    1-methoxy-2-propyl acetate 30.21
    2-(2-methoxypropoxy) propanol 24.06
    mesitylene 3.16
    ε-caprolactone 43.57
    p-cymene 3.38
    epichlorohydrin 74.1
    1,1,1-trichloroethane 14.97
    2-aminoethanol 15.66
    morpholine-4-carbaldehyde 106.14
    sulfolane 114.51
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 23.9
    n-hexyl acetate 11.79
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 27.22
    sec-butyl acetate 10.67
    tert-butyl acetate 17.99
    decalin 0.46
    glycerin 27.7
    diglyme 57.1
    acrylic acid 29.0
    isopropyl myristate 5.48
    n-butyric acid 23.58
    acetyl acetate 33.3
    di(2-ethylhexyl) phthalate 10.53
    ethyl propionate 15.97
    nitromethane 138.78
    1,2-diethoxyethane 11.67
    benzonitrile 21.02
    trioctyl phosphate 6.95
    1-bromopropane 5.2
    gamma-valerolactone 118.03
    n-decanol 3.19
    triethyl phosphate 10.31
    4-methyl-2-pentanol 3.87
    propionitrile 16.98
    vinylene carbonate 47.53
    1,1,2-trichlorotrifluoroethane 74.98
    DMS 20.56
    cumene 2.62
    2-octanol 2.75
    2-hexanone 14.83
    octyl acetate 7.35
    limonene 4.08
    1,2-dimethoxyethane 51.36
    ethyl orthosilicate 8.75
    tributyl phosphate 6.82
    diacetone alcohol 27.2
    N,N-dimethylaniline 9.56
    acrylonitrile 35.8
    aniline 14.37
    1,3-propanediol 22.25
    bromobenzene 10.6
    dibromomethane 19.16
    1,1,2,2-tetrachloroethane 36.63
    2-methyl-cyclohexyl acetate 15.0
    tetrabutyl urea 11.41
    diisobutyl methanol 3.29
    2-phenylethanol 19.56
    styrene 4.16
    dioctyl adipate 11.21
    dimethyl sulfate 62.92
    ethyl butyrate 12.45
    methyl lactate 30.91
    butyl lactate 12.89
    diethyl carbonate 11.6
    propanediol butyl ether 14.9
    triethyl orthoformate 10.77
    p-tert-butyltoluene 3.18
    methyl 4-tert-butylbenzoate 21.48
    morpholine 48.72
    tert-butylamine 2.52
    n-dodecanol 2.26
    dimethoxymethane 78.99
    ethylene carbonate 38.38
    cyrene 43.24
    2-ethoxyethyl acetate 21.22
    2-ethylhexyl acetate 10.05
    1,2,4-trichlorobenzene 18.59
    4-methylpyridine 30.4
    dibutyl ether 2.75
    2,6-dimethyl-4-heptanol 3.29
    DEF 33.56
    dimethyl isosorbide 46.25
    tetrachloroethylene 29.65
    eugenol 24.65
    triacetin 21.87
    span 80 16.47
    1,4-butanediol 9.2
    1,1-dichloroethane 13.31
    2-methyl-1-pentanol 5.11
    methyl formate 57.62
    2-methyl-1-butanol 4.52
    n-decane 0.25
    butyronitrile 12.7
    3,7-dimethyl-1-octanol 4.27
    1-chlorooctane 1.52
    1-chlorotetradecane 0.77
    n-nonane 0.17
    undecane 0.19
    tert-butylcyclohexane 0.32
    cyclooctane 0.28
    cyclopentanol 11.62
    tetrahydropyran 20.11
    tert-amyl methyl ether 3.82
    2,5,8-trioxanonane 41.89
    1-hexene 0.78
    2-isopropoxyethanol 20.4
    2,2,2-trifluoroethanol 34.86
    methyl butyrate 19.05

    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