12-Acetoxyhawtriwaic acid.

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  • Identifiers

    CAS number
    172548-61-7

    Molecular formula
    C22H28O5

    SMILES
    C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC(C4=COC=C4)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 55.42%
    Green 37.03%
    Balsamic 35.85%
    Floral 34.62%
    Fruity 32.98%
    Herbal 30.95%
    Fresh 30.7%
    Amber 28.87%
    Cedar 25.91%
    Jasmin 24.16%

     

    Flavor
    Bitter 69.53%
    Herbal 24.81%
    Cedarleaf 22.21%
    Ripe apricot 21.19%
    Parsley 20.95%
    Red fruit 20.91%
    Lovage 20.68%
    Heather 20.4%
    Broom 20.12%
    Genet 20.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    5.81 (weak acid)

    Molecular weight
    372.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    529°C

    Flash point

    • 207.54 ˚C est.

  • Synonyms

    • 12-Acetoxyhawtriwaic acid.
    • DTXSID801104083
    • (6aR,7S,8R,10aS)-7-[2-(Acetyloxy)-2-(3-furanyl)ethyl]-6,6a,7,8,9,10-hexahydro-7,8-dimethyl-1H-naphtho[1,8a-c]furan-3(5H)-one
    • 172548-61-7
    • 172548-61-7

  • Applications

    12-Acetoxyhawtriwaic acid (CAS 172548-61-7) is primarily used as an intermediate in organic synthesis, serving as a building block for the preparation of natural-product derivatives and for medicinal chemistry research; with its acetyl ester functionality, it can be engaged as a coupling partner to develop chiral compounds. In fragrance and cosmetics contexts, compounds of this type may be considered as odor-active intermediates or formulation components for personal care products. Additionally, it may be explored as a specialty precursor for polymer and coating materials, where functionalized terpenoid fragments are desired for material development. Applications are subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.36
    methanol 31.85
    isopropanol 29.38
    water 0.05
    ethyl acetate 115.8
    n-propanol 44.78
    acetone 132.09
    n-butanol 45.38
    acetonitrile 55.12
    DMF 267.81
    toluene 135.38
    isobutanol 33.79
    1,4-dioxane 203.04
    methyl acetate 91.82
    THF 402.41
    2-butanone 136.02
    n-pentanol 26.57
    sec-butanol 21.47
    n-hexane 0.63
    ethylene glycol 7.55
    NMP 292.15
    cyclohexane 4.19
    DMSO 126.01
    n-butyl acetate 47.75
    n-octanol 8.42
    chloroform 725.75
    n-propyl acetate 51.83
    acetic acid 88.96
    dichloromethane 483.81
    cyclohexanone 238.9
    propylene glycol 10.4
    isopropyl acetate 72.61
    DMAc 327.6
    2-ethoxyethanol 66.16
    isopentanol 39.46
    n-heptane 0.52
    ethyl formate 48.11
    1,2-dichloroethane 221.24
    n-hexanol 26.32
    2-methoxyethanol 118.67
    isobutyl acetate 43.16
    tetrachloromethane 31.88
    n-pentyl acetate 36.92
    transcutol 197.51
    n-heptanol 14.49
    ethylbenzene 26.25
    MIBK 63.19
    2-propoxyethanol 105.91
    tert-butanol 27.26
    MTBE 22.38
    2-butoxyethanol 55.17
    propionic acid 50.76
    o-xylene 46.21
    formic acid 34.59
    diethyl ether 45.9
    m-xylene 58.06
    p-xylene 36.0
    chlorobenzene 161.26
    dimethyl carbonate 93.47
    n-octane 0.25
    formamide 62.58
    cyclopentanone 301.02
    2-pentanone 115.65
    anisole 73.05
    cyclopentyl methyl ether 111.32
    gamma-butyrolactone 288.49
    1-methoxy-2-propanol 109.7
    pyridine 263.02
    3-pentanone 99.73
    furfural 245.05
    n-dodecane 0.35
    diethylene glycol 76.05
    diisopropyl ether 10.35
    tert-amyl alcohol 16.64
    acetylacetone 148.07
    n-hexadecane 0.46
    acetophenone 90.21
    methyl propionate 121.94
    isopentyl acetate 51.05
    trichloroethylene 632.38
    n-nonanol 10.81
    cyclohexanol 51.13
    benzyl alcohol 78.1
    2-ethylhexanol 14.95
    isooctanol 13.18
    dipropyl ether 14.83
    1,2-dichlorobenzene 125.08
    ethyl lactate 37.06
    propylene carbonate 123.22
    n-methylformamide 96.09
    2-pentanol 20.92
    n-pentane 0.96
    1-propoxy-2-propanol 57.85
    1-methoxy-2-propyl acetate 94.41
    2-(2-methoxypropoxy) propanol 58.86
    mesitylene 22.34
    ε-caprolactone 173.66
    p-cymene 12.57
    epichlorohydrin 377.36
    1,1,1-trichloroethane 149.77
    2-aminoethanol 19.64
    morpholine-4-carbaldehyde 282.49
    sulfolane 245.51
    2,2,4-trimethylpentane 0.82
    2-methyltetrahydrofuran 139.72
    n-hexyl acetate 40.07
    isooctane 0.69
    2-(2-butoxyethoxy)ethanol 73.88
    sec-butyl acetate 40.05
    tert-butyl acetate 58.37
    decalin 1.92
    glycerin 30.68
    diglyme 149.59
    acrylic acid 58.55
    isopropyl myristate 16.97
    n-butyric acid 96.53
    acetyl acetate 93.81
    di(2-ethylhexyl) phthalate 30.24
    ethyl propionate 51.94
    nitromethane 199.49
    1,2-diethoxyethane 47.69
    benzonitrile 91.47
    trioctyl phosphate 17.1
    1-bromopropane 74.27
    gamma-valerolactone 399.76
    n-decanol 7.59
    triethyl phosphate 25.9
    4-methyl-2-pentanol 16.58
    propionitrile 68.69
    vinylene carbonate 146.3
    1,1,2-trichlorotrifluoroethane 211.05
    DMS 66.16
    cumene 14.31
    2-octanol 6.95
    2-hexanone 53.64
    octyl acetate 22.52
    limonene 15.11
    1,2-dimethoxyethane 113.25
    ethyl orthosilicate 23.87
    tributyl phosphate 20.19
    diacetone alcohol 71.32
    N,N-dimethylaniline 41.32
    acrylonitrile 108.0
    aniline 138.68
    1,3-propanediol 46.44
    bromobenzene 172.7
    dibromomethane 251.42
    1,1,2,2-tetrachloroethane 423.94
    2-methyl-cyclohexyl acetate 43.15
    tetrabutyl urea 29.87
    diisobutyl methanol 8.91
    2-phenylethanol 67.83
    styrene 38.76
    dioctyl adipate 33.09
    dimethyl sulfate 137.13
    ethyl butyrate 35.43
    methyl lactate 69.53
    butyl lactate 36.06
    diethyl carbonate 27.43
    propanediol butyl ether 34.76
    triethyl orthoformate 30.36
    p-tert-butyltoluene 11.02
    methyl 4-tert-butylbenzoate 61.69
    morpholine 218.16
    tert-butylamine 10.7
    n-dodecanol 5.4
    dimethoxymethane 206.97
    ethylene carbonate 119.14
    cyrene 93.84
    2-ethoxyethyl acetate 75.31
    2-ethylhexyl acetate 39.8
    1,2,4-trichlorobenzene 165.02
    4-methylpyridine 238.6
    dibutyl ether 9.69
    2,6-dimethyl-4-heptanol 8.91
    DEF 117.94
    dimethyl isosorbide 117.8
    tetrachloroethylene 230.29
    eugenol 64.68
    triacetin 63.93
    span 80 42.93
    1,4-butanediol 17.27
    1,1-dichloroethane 197.15
    2-methyl-1-pentanol 24.69
    methyl formate 72.62
    2-methyl-1-butanol 33.1
    n-decane 0.59
    butyronitrile 57.51
    3,7-dimethyl-1-octanol 12.24
    1-chlorooctane 5.13
    1-chlorotetradecane 2.23
    n-nonane 0.4
    undecane 0.44
    tert-butylcyclohexane 1.18
    cyclooctane 1.12
    cyclopentanol 57.92
    tetrahydropyran 159.68
    tert-amyl methyl ether 19.73
    2,5,8-trioxanonane 98.79
    1-hexene 4.93
    2-isopropoxyethanol 49.11
    2,2,2-trifluoroethanol 41.72
    methyl butyrate 62.17

    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