3'-Angeloyloxy-4'-acetoxy-3',4'-dihydroseselin

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  • Identifiers

    CAS number
    81740-05-8

    Molecular formula
    C21H22O7

    SMILES
    C/C=C(\C)/C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 40.35%
    Floral 38.55%
    Sweet 37.48%
    Odorless 33.08%
    Caramellic 30.04%
    Berry 26.73%
    Grape 26.02%
    Powdery 25.69%
    Herbal 25.41%
    Vanilla 24.72%

     

    Flavor
    Bitter 68.04%
    Odorless 23.11%
    Parsley 19.92%
    Broom 19.38%
    Heather 19.38%
    Fruity 19.18%
    Ripe apricot 19.15%
    Red fruit 19.11%
    Ethyl benzoate 19.08%
    Toffee 19.04%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.37 (neutral)

    Molecular weight
    386.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    432°C

    Flash point

    • 214.25 ˚C est.

  • Synonyms

    • 81740-05-8
    • 3'-Angeloyloxy-4'-acetoxy-3',4'-dihydroseselin
    • RefChem:90307
    • Pd-Ia
    • 10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate
    • (-)-Praeruptorin A
    • (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate
    • 2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester
    • 73069-25-7
    • AKOS037514629
    • 81740-05-8

  • Applications

    3'-Angeloyloxy-4'-acetoxy-3',4'-dihydroseselin (CAS 81740-05-8) is primarily used as a fragrance ingredient in perfumery and cosmetics, and may serve as a fragrance intermediate in industrial fragrance chemistry, including household products such as cleaners and air fresheners. Owing to its ester and dihydroseselin framework, the compound can function as a building block for other aroma compounds and may be incorporated into coatings, inks, or other industrial formulations to impart a scent. It may also be evaluated as a potential fixative or odor-contributing component in fragrance formulations, subject to formulation limits and local regulations. Additionally, it can be considered as an industrial intermediate for the synthesis of related seselin-derived aroma molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.07
    methanol 62.47
    isopropanol 24.26
    water 0.18
    ethyl acetate 70.99
    n-propanol 36.94
    acetone 139.91
    n-butanol 26.8
    acetonitrile 60.8
    DMF 298.61
    toluene 38.88
    isobutanol 29.51
    1,4-dioxane 177.22
    methyl acetate 102.7
    THF 287.48
    2-butanone 111.06
    n-pentanol 30.83
    sec-butanol 29.01
    n-hexane 1.0
    ethylene glycol 11.97
    NMP 401.64
    cyclohexane 1.95
    DMSO 259.28
    n-butyl acetate 41.74
    n-octanol 13.38
    chloroform 235.46
    n-propyl acetate 57.0
    acetic acid 189.7
    dichloromethane 230.09
    cyclohexanone 180.59
    propylene glycol 12.68
    isopropyl acetate 42.47
    DMAc 454.96
    2-ethoxyethanol 87.86
    isopentanol 26.57
    n-heptane 0.64
    ethyl formate 52.33
    1,2-dichloroethane 129.83
    n-hexanol 17.99
    2-methoxyethanol 118.62
    isobutyl acetate 40.02
    tetrachloromethane 13.43
    n-pentyl acetate 33.32
    transcutol 163.44
    n-heptanol 15.21
    ethylbenzene 20.86
    MIBK 39.07
    2-propoxyethanol 92.97
    tert-butanol 25.7
    MTBE 23.37
    2-butoxyethanol 54.3
    propionic acid 78.05
    o-xylene 22.71
    formic acid 76.18
    diethyl ether 31.89
    m-xylene 18.88
    p-xylene 34.57
    chlorobenzene 58.66
    dimethyl carbonate 84.44
    n-octane 0.56
    formamide 113.41
    cyclopentanone 231.15
    2-pentanone 64.73
    anisole 55.12
    cyclopentyl methyl ether 75.75
    gamma-butyrolactone 287.22
    1-methoxy-2-propanol 72.65
    pyridine 166.49
    3-pentanone 63.53
    furfural 199.07
    n-dodecane 0.82
    diethylene glycol 79.89
    diisopropyl ether 6.54
    tert-amyl alcohol 29.17
    acetylacetone 102.46
    n-hexadecane 1.0
    acetophenone 80.32
    methyl propionate 90.09
    isopentyl acetate 40.2
    trichloroethylene 285.72
    n-nonanol 15.03
    cyclohexanol 40.37
    benzyl alcohol 69.28
    2-ethylhexanol 14.22
    isooctanol 14.12
    dipropyl ether 18.08
    1,2-dichlorobenzene 54.85
    ethyl lactate 38.04
    propylene carbonate 121.18
    n-methylformamide 118.62
    2-pentanol 14.85
    n-pentane 0.69
    1-propoxy-2-propanol 47.76
    1-methoxy-2-propyl acetate 61.49
    2-(2-methoxypropoxy) propanol 65.47
    mesitylene 9.31
    ε-caprolactone 149.76
    p-cymene 10.5
    epichlorohydrin 279.69
    1,1,1-trichloroethane 78.17
    2-aminoethanol 23.7
    morpholine-4-carbaldehyde 331.32
    sulfolane 313.31
    2,2,4-trimethylpentane 0.79
    2-methyltetrahydrofuran 126.25
    n-hexyl acetate 39.26
    isooctane 0.42
    2-(2-butoxyethoxy)ethanol 72.46
    sec-butyl acetate 36.93
    tert-butyl acetate 41.05
    decalin 2.1
    glycerin 31.22
    diglyme 140.19
    acrylic acid 88.79
    isopropyl myristate 18.39
    n-butyric acid 71.04
    acetyl acetate 66.84
    di(2-ethylhexyl) phthalate 31.36
    ethyl propionate 51.26
    nitromethane 284.13
    1,2-diethoxyethane 51.56
    benzonitrile 67.12
    trioctyl phosphate 19.07
    1-bromopropane 43.83
    gamma-valerolactone 338.19
    n-decanol 11.4
    triethyl phosphate 30.24
    4-methyl-2-pentanol 10.98
    propionitrile 52.19
    vinylene carbonate 135.29
    1,1,2-trichlorotrifluoroethane 165.05
    DMS 68.44
    cumene 13.11
    2-octanol 10.03
    2-hexanone 62.34
    octyl acetate 25.18
    limonene 12.98
    1,2-dimethoxyethane 148.21
    ethyl orthosilicate 27.47
    tributyl phosphate 24.04
    diacetone alcohol 57.24
    N,N-dimethylaniline 43.98
    acrylonitrile 78.32
    aniline 61.79
    1,3-propanediol 36.63
    bromobenzene 56.93
    dibromomethane 115.99
    1,1,2,2-tetrachloroethane 187.29
    2-methyl-cyclohexyl acetate 42.78
    tetrabutyl urea 37.35
    diisobutyl methanol 8.75
    2-phenylethanol 51.14
    styrene 27.12
    dioctyl adipate 37.29
    dimethyl sulfate 139.67
    ethyl butyrate 35.71
    methyl lactate 59.65
    butyl lactate 32.9
    diethyl carbonate 30.59
    propanediol butyl ether 39.09
    triethyl orthoformate 31.93
    p-tert-butyltoluene 8.9
    methyl 4-tert-butylbenzoate 55.99
    morpholine 180.1
    tert-butylamine 9.65
    n-dodecanol 8.79
    dimethoxymethane 162.76
    ethylene carbonate 111.34
    cyrene 99.07
    2-ethoxyethyl acetate 62.71
    2-ethylhexyl acetate 33.34
    1,2,4-trichlorobenzene 82.65
    4-methylpyridine 147.67
    dibutyl ether 15.83
    2,6-dimethyl-4-heptanol 8.75
    DEF 108.83
    dimethyl isosorbide 112.0
    tetrachloroethylene 109.3
    eugenol 56.67
    triacetin 63.31
    span 80 46.56
    1,4-butanediol 21.65
    1,1-dichloroethane 96.46
    2-methyl-1-pentanol 32.56
    methyl formate 109.24
    2-methyl-1-butanol 30.85
    n-decane 1.2
    butyronitrile 37.56
    3,7-dimethyl-1-octanol 14.89
    1-chlorooctane 7.15
    1-chlorotetradecane 3.85
    n-nonane 0.89
    undecane 0.98
    tert-butylcyclohexane 1.41
    cyclooctane 0.59
    cyclopentanol 60.56
    tetrahydropyran 96.2
    tert-amyl methyl ether 24.0
    2,5,8-trioxanonane 111.33
    1-hexene 7.29
    2-isopropoxyethanol 60.3
    2,2,2-trifluoroethanol 66.8
    methyl butyrate 67.59

    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