((8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro(2,3-H)Chromen-9-Yl) (Z)-2-Methylbut-2-Enoate

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  • Identifiers

    CAS number
    15591-75-0

    Molecular formula
    C21H22O7

    SMILES
    C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 48.41%
    Floral 42.06%
    Odorless 31.5%
    Berry 31.24%
    Sweet 30.04%
    Grape 27.97%
    Dry 25.38%
    Herbal 25.27%
    Woody 24.75%
    Caramellic 24.06%

     

    Flavor
    Bitter 78.36%
    Odorless 23.27%
    Bland 20.28%
    Heather 19.66%
    Broom 19.52%
    Parsley 19.48%
    Cedarleaf 19.07%
    Genet 19.07%
    Ripe apricot 18.76%
    Red fruit 18.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.15 (neutral)

    Molecular weight
    386.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    429°C

    Flash point

    • 226.41 ˚C est.

  • Synonyms

    • [(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
    • ((8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro(2,3-H)Chromen-9-Yl) (Z)-2-Methylbut-2-Enoate
    • RefChem:1048874
    • Edultin
    • 15591-75-0
    • MLS000574916
    • CHEMBL1302068
    • CHEBI:175917
    • HMS2224K16
    • (Z)-(8S,9R)-8-(2-Acetoxypropan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbut-2-enoate
    • SMR000156218
    • [(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
    • 15591-75-0

  • Applications

    ((8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro(2,3-H)Chromen-9-Yl) (Z)-2-Methylbut-2-Enoate (CAS 15591-75-0) is a chiral chromene-lactone ester that functions primarily as a synthetic building block in organic synthesis and as an odorant or fragrance intermediate. In practical terms, it may be used as a fragrance ingredient or fixative in perfumery; as a fragrance component in cosmetics and personal care formulations; as a chiral intermediate in pharmaceutical synthesis; as a precursor for specialty polymers and coatings in industrial manufacturing; and as a general fine-chemicals intermediate for material science applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 84.79
    methanol 142.37
    isopropanol 48.03
    water 0.53
    ethyl acetate 334.46
    n-propanol 79.74
    acetone 442.96
    n-butanol 54.16
    acetonitrile 238.39
    DMF 1428.67
    toluene 99.02
    isobutanol 59.68
    1,4-dioxane 416.77
    methyl acetate 379.66
    THF 620.7
    2-butanone 295.79
    n-pentanol 48.56
    sec-butanol 55.08
    n-hexane 2.09
    ethylene glycol 50.66
    NMP 1793.01
    cyclohexane 2.79
    DMSO 759.37
    n-butyl acetate 91.81
    n-octanol 17.53
    chloroform 700.48
    n-propyl acetate 150.63
    acetic acid 813.12
    dichloromethane 763.34
    cyclohexanone 434.7
    propylene glycol 56.51
    isopropyl acetate 162.0
    DMAc 1507.52
    2-ethoxyethanol 229.16
    isopentanol 51.4
    n-heptane 1.31
    ethyl formate 172.47
    1,2-dichloroethane 404.8
    n-hexanol 25.7
    2-methoxyethanol 413.41
    isobutyl acetate 87.85
    tetrachloromethane 40.65
    n-pentyl acetate 73.97
    transcutol 568.76
    n-heptanol 20.89
    ethylbenzene 38.96
    MIBK 106.6
    2-propoxyethanol 227.97
    tert-butanol 53.82
    MTBE 62.48
    2-butoxyethanol 110.95
    propionic acid 295.21
    o-xylene 59.7
    formic acid 419.74
    diethyl ether 88.41
    m-xylene 57.18
    p-xylene 56.11
    chlorobenzene 173.8
    dimethyl carbonate 471.15
    n-octane 0.82
    formamide 587.06
    cyclopentanone 720.66
    2-pentanone 214.13
    anisole 155.62
    cyclopentyl methyl ether 228.59
    gamma-butyrolactone 1182.72
    1-methoxy-2-propanol 270.02
    pyridine 425.23
    3-pentanone 219.3
    furfural 793.96
    n-dodecane 1.1
    diethylene glycol 212.77
    diisopropyl ether 19.74
    tert-amyl alcohol 58.76
    acetylacetone 436.16
    n-hexadecane 1.34
    acetophenone 223.39
    methyl propionate 460.42
    isopentyl acetate 88.2
    trichloroethylene 1105.26
    n-nonanol 20.66
    cyclohexanol 75.72
    benzyl alcohol 150.03
    2-ethylhexanol 21.96
    isooctanol 21.01
    dipropyl ether 39.73
    1,2-dichlorobenzene 186.84
    ethyl lactate 113.33
    propylene carbonate 477.92
    n-methylformamide 608.95
    2-pentanol 33.86
    n-pentane 1.72
    1-propoxy-2-propanol 116.69
    1-methoxy-2-propyl acetate 206.6
    2-(2-methoxypropoxy) propanol 159.37
    mesitylene 25.14
    ε-caprolactone 482.02
    p-cymene 18.89
    epichlorohydrin 973.44
    1,1,1-trichloroethane 275.91
    2-aminoethanol 87.66
    morpholine-4-carbaldehyde 1299.11
    sulfolane 1283.8
    2,2,4-trimethylpentane 2.17
    2-methyltetrahydrofuran 296.6
    n-hexyl acetate 94.41
    isooctane 1.14
    2-(2-butoxyethoxy)ethanol 169.16
    sec-butyl acetate 100.43
    tert-butyl acetate 138.77
    decalin 3.6
    glycerin 155.01
    diglyme 357.69
    acrylic acid 428.16
    isopropyl myristate 36.87
    n-butyric acid 260.31
    acetyl acetate 315.19
    di(2-ethylhexyl) phthalate 63.19
    ethyl propionate 182.05
    nitromethane 1717.16
    1,2-diethoxyethane 127.58
    benzonitrile 171.77
    trioctyl phosphate 33.23
    1-bromopropane 111.37
    gamma-valerolactone 1167.44
    n-decanol 15.39
    triethyl phosphate 71.88
    4-methyl-2-pentanol 23.81
    propionitrile 149.1
    vinylene carbonate 559.93
    1,1,2-trichlorotrifluoroethane 729.68
    DMS 249.73
    cumene 24.77
    2-octanol 13.43
    2-hexanone 118.96
    octyl acetate 52.53
    limonene 26.48
    1,2-dimethoxyethane 320.56
    ethyl orthosilicate 61.15
    tributyl phosphate 48.36
    diacetone alcohol 168.85
    N,N-dimethylaniline 109.84
    acrylonitrile 321.39
    aniline 178.94
    1,3-propanediol 112.41
    bromobenzene 173.16
    dibromomethane 327.35
    1,1,2,2-tetrachloroethane 628.49
    2-methyl-cyclohexyl acetate 88.58
    tetrabutyl urea 72.27
    diisobutyl methanol 14.62
    2-phenylethanol 100.16
    styrene 56.25
    dioctyl adipate 81.08
    dimethyl sulfate 833.35
    ethyl butyrate 96.27
    methyl lactate 288.19
    butyl lactate 77.66
    diethyl carbonate 78.89
    propanediol butyl ether 94.9
    triethyl orthoformate 76.27
    p-tert-butyltoluene 17.93
    methyl 4-tert-butylbenzoate 148.44
    morpholine 496.98
    tert-butylamine 20.56
    n-dodecanol 11.63
    dimethoxymethane 643.42
    ethylene carbonate 402.14
    cyrene 264.22
    2-ethoxyethyl acetate 185.47
    2-ethylhexyl acetate 71.09
    1,2,4-trichlorobenzene 287.23
    4-methylpyridine 431.35
    dibutyl ether 28.45
    2,6-dimethyl-4-heptanol 14.62
    DEF 435.62
    dimethyl isosorbide 308.24
    tetrachloroethylene 342.06
    eugenol 138.43
    triacetin 236.57
    span 80 109.06
    1,4-butanediol 52.05
    1,1-dichloroethane 305.88
    2-methyl-1-pentanol 52.52
    methyl formate 528.24
    2-methyl-1-butanol 60.92
    n-decane 1.73
    butyronitrile 92.31
    3,7-dimethyl-1-octanol 23.63
    1-chlorooctane 11.36
    1-chlorotetradecane 5.51
    n-nonane 1.35
    undecane 1.36
    tert-butylcyclohexane 2.84
    cyclooctane 1.13
    cyclopentanol 122.3
    tetrahydropyran 191.48
    tert-amyl methyl ether 68.61
    2,5,8-trioxanonane 268.37
    1-hexene 12.55
    2-isopropoxyethanol 136.9
    2,2,2-trifluoroethanol 353.83
    methyl butyrate 198.18

    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