Archangelicine

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  • Identifiers

    CAS number
    2607-56-9

    Molecular formula
    C24H26O7

    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(=C\C)/C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 48.49%
    Floral 43.4%
    Herbal 37.56%
    Sweet 34.34%
    Woody 32.25%
    Mint 28.96%
    Berry 28.44%
    Dry 27.35%
    Caramellic 27.29%
    Green 24.72%

     

    Flavor
    Bitter 75.95%
    Odorless 21.76%
    Heather 20.42%
    Broom 20.11%
    Genet 19.99%
    Parsley 19.89%
    Cedarleaf 19.64%
    Bland 19.26%
    Lovage 19.13%
    Ripe apricot 18.98%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    5.91 (weak acid)

    Molecular weight
    426.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    453°C

    Flash point

    • 224.75 ˚C est.

  • Synonyms

    • Archangelicin
    • Archangelicine
    • 903ARG2Y81
    • 2-Butenoic acid, 2-methyl-, 8,9-dihydro-8-(1-methyl-1-((2-methyl-1-oxo-2-butenyl)oxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-(8alpha(Z),9alpha(Z)))-
    • [(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
    • ((8S,9R)-8-(2-((Z)-2-methylbut-2-enoyl)oxypropan-2-yl)-2-oxo-8,9-dihydrofuro(2,3-h)chromen-9-yl) (Z)-2-methylbut-2-enoate
    • RefChem:28033
    • 2-(9-(((2Z)-2-methylbut-2-enoyl)oxy)-2-oxo-2H,8H,9H-furo(2,3-h)chromen-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate
    • 2607-56-9
    • UNII-903ARG2Y81
    • MLS000574899
    • SMR000156245
    • orb1991568
    • CHEMBL1426896
    • SCHEMBL12236577
    • SCHEMBL29565837
    • BDBM42568
    • cid_5281371
    • REGID_for_CID_5281371
    • DTXSID801100736
    • HMS2227F18
    • 2-BUTENOIC ACID, 2-METHYL-, (8S,9R)-8,9-DIHYDRO-8-(1-METHYL-1-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER, (2Z)-
    • AKOS040735185
    • NCGC00247544-01
    • HY-126754
    • CS-0107104
    • Q27271273
    • (8S,9R)-8,9-Dihydro-8-[1-methyl-1-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl (2Z)-2-methyl-2-butenoate
    • (Z)-2-methyl-2-butenoic acid [(8S,9R)-8-[2-[(Z)-2-methyl-1-oxobut-2-enoxy]propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h][1]benzopyran-9-yl] ester
    • (Z)-2-methylbut-2-enoic acid [(8S,9R)-2-keto-8-[1-methyl-1-[(Z)-2-methylbut-2-enoyl]oxy-ethyl]-8,9-dihydrofuro[2,3-h]chromen-9-yl] ester
    • [(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxidanylidene-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
    • 2-BUTENOIC ACID, 2-METHYL-, 8,9-DIHYDRO-8-(1-METHYL-1-((2-METHYL-1-OXO-2-BUTENYL)OXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER, (8S-(8.ALPHA.(Z),9.ALPHA.(Z)))-
    • CROTONIC ACID, 2-METHYL-, DIESTER WITH 8,9-DIHYDRO-9-HYDROXY-8-(1-HYDROXY-1-METHYLETHYL)-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE, STEREOISOMER
    • 2607-56-9

  • Applications

    Archangelicine (CAS 2607-56-9) is mainly of interest in pharmaceutical research and medicinal chemistry as a scaffold for developing alkaloid derivatives and for exploring biological activity; it is commonly evaluated in academic natural product chemistry for isolation, structure elucidation, and SAR studies within Amaryllidaceae alkaloids; it may be used as a synthetic intermediate in the preparation and diversification of related alkaloids; it also serves as an analytical reference compound in method development (e.g., LC-MS, NMR) for natural product analysis, and as a research reagent in screening programs, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.5
    methanol 50.69
    isopropanol 38.3
    water 0.11
    ethyl acetate 203.22
    n-propanol 51.92
    acetone 220.45
    n-butanol 48.26
    acetonitrile 92.32
    DMF 429.71
    toluene 137.36
    isobutanol 48.89
    1,4-dioxane 242.54
    methyl acetate 200.5
    THF 457.01
    2-butanone 201.74
    n-pentanol 56.3
    sec-butanol 59.47
    n-hexane 4.8
    ethylene glycol 10.83
    NMP 646.23
    cyclohexane 5.79
    DMSO 261.74
    n-butyl acetate 96.44
    n-octanol 28.87
    chloroform 655.46
    n-propyl acetate 123.38
    acetic acid 265.97
    dichloromethane 616.33
    cyclohexanone 345.85
    propylene glycol 19.86
    isopropyl acetate 128.58
    DMAc 629.47
    2-ethoxyethanol 130.63
    isopentanol 51.76
    n-heptane 3.15
    ethyl formate 85.56
    1,2-dichloroethane 301.17
    n-hexanol 43.74
    2-methoxyethanol 141.72
    isobutyl acetate 82.57
    tetrachloromethane 59.78
    n-pentyl acetate 96.79
    transcutol 299.13
    n-heptanol 35.02
    ethylbenzene 57.63
    MIBK 98.02
    2-propoxyethanol 160.76
    tert-butanol 51.22
    MTBE 72.58
    2-butoxyethanol 100.37
    propionic acid 160.93
    o-xylene 77.48
    formic acid 78.72
    diethyl ether 86.98
    m-xylene 72.08
    p-xylene 78.7
    chlorobenzene 184.83
    dimethyl carbonate 212.96
    n-octane 2.36
    formamide 122.18
    cyclopentanone 437.03
    2-pentanone 168.49
    anisole 118.38
    cyclopentyl methyl ether 195.17
    gamma-butyrolactone 583.46
    1-methoxy-2-propanol 134.72
    pyridine 292.26
    3-pentanone 167.73
    furfural 380.84
    n-dodecane 2.46
    diethylene glycol 92.54
    diisopropyl ether 26.15
    tert-amyl alcohol 69.13
    acetylacetone 268.21
    n-hexadecane 2.97
    acetophenone 173.2
    methyl propionate 245.55
    isopentyl acetate 91.34
    trichloroethylene 830.57
    n-nonanol 32.67
    cyclohexanol 88.35
    benzyl alcohol 119.53
    2-ethylhexanol 33.37
    isooctanol 33.18
    dipropyl ether 44.86
    1,2-dichlorobenzene 181.71
    ethyl lactate 77.96
    propylene carbonate 278.7
    n-methylformamide 156.7
    2-pentanol 46.06
    n-pentane 3.67
    1-propoxy-2-propanol 98.78
    1-methoxy-2-propyl acetate 149.37
    2-(2-methoxypropoxy) propanol 116.02
    mesitylene 32.75
    ε-caprolactone 325.01
    p-cymene 27.75
    epichlorohydrin 562.62
    1,1,1-trichloroethane 281.03
    2-aminoethanol 26.16
    morpholine-4-carbaldehyde 533.17
    sulfolane 634.37
    2,2,4-trimethylpentane 4.45
    2-methyltetrahydrofuran 248.17
    n-hexyl acetate 107.3
    isooctane 2.05
    2-(2-butoxyethoxy)ethanol 122.35
    sec-butyl acetate 92.35
    tert-butyl acetate 119.92
    decalin 6.68
    glycerin 42.16
    diglyme 240.39
    acrylic acid 182.52
    isopropyl myristate 43.79
    n-butyric acid 163.79
    acetyl acetate 186.09
    di(2-ethylhexyl) phthalate 65.61
    ethyl propionate 125.55
    nitromethane 508.61
    1,2-diethoxyethane 109.24
    benzonitrile 121.51
    trioctyl phosphate 39.82
    1-bromopropane 131.29
    gamma-valerolactone 606.82
    n-decanol 23.51
    triethyl phosphate 60.86
    4-methyl-2-pentanol 31.5
    propionitrile 90.65
    vinylene carbonate 289.83
    1,1,2-trichlorotrifluoroethane 374.09
    DMS 164.32
    cumene 35.76
    2-octanol 27.72
    2-hexanone 123.21
    octyl acetate 59.15
    limonene 35.7
    1,2-dimethoxyethane 196.07
    ethyl orthosilicate 54.51
    tributyl phosphate 49.02
    diacetone alcohol 130.88
    N,N-dimethylaniline 89.23
    acrylonitrile 145.26
    aniline 140.03
    1,3-propanediol 46.26
    bromobenzene 215.54
    dibromomethane 328.53
    1,1,2,2-tetrachloroethane 539.93
    2-methyl-cyclohexyl acetate 87.02
    tetrabutyl urea 70.51
    diisobutyl methanol 20.32
    2-phenylethanol 96.11
    styrene 71.49
    dioctyl adipate 80.35
    dimethyl sulfate 359.14
    ethyl butyrate 81.08
    methyl lactate 124.75
    butyl lactate 80.97
    diethyl carbonate 64.41
    propanediol butyl ether 73.84
    triethyl orthoformate 67.73
    p-tert-butyltoluene 25.04
    methyl 4-tert-butylbenzoate 134.43
    morpholine 271.85
    tert-butylamine 23.83
    n-dodecanol 17.3
    dimethoxymethane 286.39
    ethylene carbonate 225.7
    cyrene 178.42
    2-ethoxyethyl acetate 161.89
    2-ethylhexyl acetate 76.82
    1,2,4-trichlorobenzene 257.71
    4-methylpyridine 308.26
    dibutyl ether 39.46
    2,6-dimethyl-4-heptanol 20.32
    DEF 242.71
    dimethyl isosorbide 215.6
    tetrachloroethylene 319.62
    eugenol 120.05
    triacetin 171.22
    span 80 93.68
    1,4-butanediol 29.84
    1,1-dichloroethane 284.76
    2-methyl-1-pentanol 63.62
    methyl formate 147.73
    2-methyl-1-butanol 61.27
    n-decane 4.14
    butyronitrile 65.82
    3,7-dimethyl-1-octanol 32.88
    1-chlorooctane 22.11
    1-chlorotetradecane 10.48
    n-nonane 3.34
    undecane 3.09
    tert-butylcyclohexane 5.33
    cyclooctane 2.49
    cyclopentanol 109.13
    tetrahydropyran 168.93
    tert-amyl methyl ether 78.14
    2,5,8-trioxanonane 173.05
    1-hexene 25.17
    2-isopropoxyethanol 108.12
    2,2,2-trifluoroethanol 128.24
    methyl butyrate 140.3

    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