(+)-Decursin

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  • Identifiers

    CAS number
    5928-25-6

    Molecular formula
    C19H20O5

    SMILES
    CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 45.0%
    Herbal 43.65%
    Fruity 38.87%
    Mint 35.9%
    Floral 32.91%
    Tobacco 32.59%
    Woody 28.78%
    Phenolic 27.77%
    Spicy 27.72%
    Powdery 26.95%

     

    Flavor
    Bitter 56.73%
    Minty 21.93%
    Herbal 20.61%
    Parsley 19.77%
    Lovage 19.62%
    Sweet 19.6%
    Tobacco 19.54%
    Heather 19.53%
    Ripe apricot 19.47%
    Woody 19.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.52 (neutral)

    Molecular weight
    328.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    444°C

    Flash point

    • 217.66 ˚C est.

  • Synonyms

    • Decursin
    • 5928-25-6
    • (+)-Decursin
    • E95RTO3YQR
    • [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate
    • 2-Butenoic acid, 3-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (S)-
    • 2-butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano(3,2-G)-1-benzopyran-7-yl ester
    • ((3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano(3,2-g)chromen-3-yl) 3-methylbut-2-enoate
    • RefChem:34593
    • GlyTouCan:G32260GV
    • G32260GV
    • (S)-(+)-Decursin
    • (S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl 3-methylbut-2-enoate
    • MFCD00272154
    • CHEMBL481658
    • 3-methyl-2-butenoic acid, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano[3,2-g]-1-benzopyran-7-yl ester
    • AC1L9CAH
    • UNII-E95RTO3YQR
    • Decursonol angelate
    • Decursin ((+)-Decursin)
    • Decursin - Bio-X trade mark
    • Ambap5928-25-6
    • CHEBI:4353
    • orb1303393
    • SCHEMBL14511556
    • SCHEMBL29912722
    • DTXSID90974706
    • GLXC-03627
    • HMS3887A11
    • BDBM50361396
    • MSK164209
    • s9264
    • ZB1887
    • AKOS025149080
    • CCG-267790
    • EBC-515170
    • FD65599
    • (3S)-2,2-dimethyl-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl 3-methylbut-2-enoate
    • (S)-7,8-Dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl 3-methyl-2-butenoate
    • AC-35119
    • AS-79221
    • BD300068
    • HY-18981
    • CS-0014824
    • NS00120839
    • C09258
    • Q27106347
    • (S)-2,2-dimethyl-8-oxo-2,3,4,8-tetrahydropyrano[3,2-g]chromen-3-yl 3-methylbut-2-enoate
    • (7S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl 3-methylbut-2-enoate
    • 2-Butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl ester
    • 8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl 3-methylbut-2-enoate
    • CROTONIC ACID, 3-METHYL-, ESTER WITH 7,8-DIHYDRO-7-HYDROXY-8,8-DIMETHYL-2H,6H-BENZO(1,2-B:5,4-B')DIPYRAN-2-ONE, (+)-
    • 5928-25-6

  • Applications

    (+)-Decursin, CAS 5928-25-6, is a natural pyranocoumarin from Angelica gigas root and has several real-world applications: in pharmaceutical research as a potential lead compound in drug discovery; in cosmetics and personal care as a plant-derived bioactive component; in natural products chemistry/phytochemistry for isolation, identification, and standardization of constituents from Angelica species; in analytical chemistry where decursin is used as a reference standard for identification and quantification in Angelica extracts (LC-MS/HPLC); and in quality control and standardization of botanical extracts used in Angelica-based products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.99
    methanol 33.42
    isopropanol 20.53
    water 0.03
    ethyl acetate 73.75
    n-propanol 29.54
    acetone 108.01
    n-butanol 26.79
    acetonitrile 59.41
    DMF 208.94
    toluene 32.55
    isobutanol 25.19
    1,4-dioxane 106.83
    methyl acetate 94.85
    THF 237.31
    2-butanone 116.39
    n-pentanol 25.36
    sec-butanol 24.65
    n-hexane 0.76
    ethylene glycol 4.98
    NMP 176.53
    cyclohexane 1.5
    DMSO 162.83
    n-butyl acetate 59.09
    n-octanol 10.59
    chloroform 341.85
    n-propyl acetate 58.26
    acetic acid 107.81
    dichloromethane 280.56
    cyclohexanone 135.93
    propylene glycol 7.84
    isopropyl acetate 50.17
    DMAc 354.7
    2-ethoxyethanol 70.95
    isopentanol 31.38
    n-heptane 0.52
    ethyl formate 53.69
    1,2-dichloroethane 161.3
    n-hexanol 22.81
    2-methoxyethanol 101.86
    isobutyl acetate 47.91
    tetrachloromethane 11.74
    n-pentyl acetate 38.66
    transcutol 211.53
    n-heptanol 13.63
    ethylbenzene 17.25
    MIBK 51.63
    2-propoxyethanol 97.08
    tert-butanol 25.38
    MTBE 28.89
    2-butoxyethanol 51.97
    propionic acid 50.03
    o-xylene 17.67
    formic acid 33.17
    diethyl ether 37.73
    m-xylene 18.33
    p-xylene 25.37
    chlorobenzene 61.09
    dimethyl carbonate 52.79
    n-octane 0.4
    formamide 57.29
    cyclopentanone 165.86
    2-pentanone 75.91
    anisole 51.44
    cyclopentyl methyl ether 65.51
    gamma-butyrolactone 172.81
    1-methoxy-2-propanol 72.01
    pyridine 125.04
    3-pentanone 67.16
    furfural 136.22
    n-dodecane 0.59
    diethylene glycol 63.07
    diisopropyl ether 9.12
    tert-amyl alcohol 26.9
    acetylacetone 90.36
    n-hexadecane 0.71
    acetophenone 61.95
    methyl propionate 77.96
    isopentyl acetate 59.6
    trichloroethylene 329.37
    n-nonanol 12.49
    cyclohexanol 31.82
    benzyl alcohol 50.73
    2-ethylhexanol 17.5
    isooctanol 13.29
    dipropyl ether 17.53
    1,2-dichlorobenzene 57.97
    ethyl lactate 36.86
    propylene carbonate 92.12
    n-methylformamide 78.6
    2-pentanol 16.08
    n-pentane 0.63
    1-propoxy-2-propanol 55.07
    1-methoxy-2-propyl acetate 77.93
    2-(2-methoxypropoxy) propanol 66.92
    mesitylene 9.24
    ε-caprolactone 118.12
    p-cymene 11.44
    epichlorohydrin 272.72
    1,1,1-trichloroethane 86.69
    2-aminoethanol 14.68
    morpholine-4-carbaldehyde 185.3
    sulfolane 175.19
    2,2,4-trimethylpentane 1.04
    2-methyltetrahydrofuran 114.17
    n-hexyl acetate 46.76
    isooctane 0.64
    2-(2-butoxyethoxy)ethanol 76.99
    sec-butyl acetate 42.37
    tert-butyl acetate 48.94
    decalin 1.72
    glycerin 17.95
    diglyme 148.43
    acrylic acid 51.43
    isopropyl myristate 20.12
    n-butyric acid 70.11
    acetyl acetate 53.13
    di(2-ethylhexyl) phthalate 30.15
    ethyl propionate 53.12
    nitromethane 187.37
    1,2-diethoxyethane 64.83
    benzonitrile 63.53
    trioctyl phosphate 17.87
    1-bromopropane 59.17
    gamma-valerolactone 221.08
    n-decanol 9.51
    triethyl phosphate 30.22
    4-methyl-2-pentanol 13.87
    propionitrile 53.66
    vinylene carbonate 96.77
    1,1,2-trichlorotrifluoroethane 139.0
    DMS 67.91
    cumene 11.99
    2-octanol 8.6
    2-hexanone 63.24
    octyl acetate 26.63
    limonene 13.23
    1,2-dimethoxyethane 128.03
    ethyl orthosilicate 28.1
    tributyl phosphate 26.14
    diacetone alcohol 59.49
    N,N-dimethylaniline 35.23
    acrylonitrile 72.54
    aniline 50.75
    1,3-propanediol 31.63
    bromobenzene 57.2
    dibromomethane 156.12
    1,1,2,2-tetrachloroethane 247.39
    2-methyl-cyclohexyl acetate 42.82
    tetrabutyl urea 35.79
    diisobutyl methanol 10.6
    2-phenylethanol 50.56
    styrene 21.93
    dioctyl adipate 36.52
    dimethyl sulfate 87.79
    ethyl butyrate 40.95
    methyl lactate 43.08
    butyl lactate 36.4
    diethyl carbonate 34.96
    propanediol butyl ether 37.49
    triethyl orthoformate 35.17
    p-tert-butyltoluene 9.88
    methyl 4-tert-butylbenzoate 52.2
    morpholine 143.2
    tert-butylamine 11.35
    n-dodecanol 7.31
    dimethoxymethane 129.92
    ethylene carbonate 82.72
    cyrene 67.85
    2-ethoxyethyl acetate 69.54
    2-ethylhexyl acetate 47.58
    1,2,4-trichlorobenzene 73.66
    4-methylpyridine 131.51
    dibutyl ether 17.09
    2,6-dimethyl-4-heptanol 10.6
    DEF 97.22
    dimethyl isosorbide 108.17
    tetrachloroethylene 116.66
    eugenol 53.49
    triacetin 62.49
    span 80 43.09
    1,4-butanediol 13.46
    1,1-dichloroethane 121.78
    2-methyl-1-pentanol 32.05
    methyl formate 71.37
    2-methyl-1-butanol 31.58
    n-decane 0.93
    butyronitrile 51.11
    3,7-dimethyl-1-octanol 16.49
    1-chlorooctane 6.7
    1-chlorotetradecane 3.3
    n-nonane 0.71
    undecane 0.72
    tert-butylcyclohexane 1.38
    cyclooctane 0.46
    cyclopentanol 34.73
    tetrahydropyran 84.75
    tert-amyl methyl ether 27.67
    2,5,8-trioxanonane 101.44
    1-hexene 7.07
    2-isopropoxyethanol 55.12
    2,2,2-trifluoroethanol 34.98
    methyl butyrate 70.17

    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