Angelicolide

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  • Identifiers

    CAS number
    90826-58-7

    Molecular formula
    C24H28O4

    SMILES
    CCCC1C(C2(C13C4=C(C=CCC4)C(=O)O3)C5=C(C=CCC5)C(=O)O2)CCC

    Safety labels

  • Odor profile

    Fragrance
    Herbal 51.23%
    Spicy 43.84%
    Celery 34.35%
    Green 33.19%
    Woody 32.04%
    Lactonic 30.99%
    Jasmin 30.28%
    Fruity 29.85%
    Coconut 26.75%
    Mint 26.58%

     

    Flavor
    Bitter 61.99%
    Herbal 37.16%
    Celery 22.35%
    Lovage 22.24%
    Cedarleaf 20.39%
    Outdoor 19.62%
    Basil 19.03%
    Ripe apricot 18.63%
    Leaves 18.45%
    Parsley 18.32%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    5.7 (weak acid)

    Molecular weight
    380.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1078°C

    Melting point expt.

    • 157 °C

    Flash point

    • 177.49 ˚C est.

  • Synonyms

    • Angelicolide
    • NSC 382182
    • Dispiro(isobenzofuran-1(3H),1'-cyclobutane-2',1''(3''H)-isobenzofuran)-3,3''-dione, 6,6'',7,7''-tetrahydro-3',4'-dipropyl-
    • 3',4'-dipropyl-6,6'',7,7''-tetrahydro-3H,3''H-dispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione
    • 3',4'-dipropyl-6,6'',7,7''-tetrahydro-3H,3''H-dispiro(2-benzofuran-1,1'-cyclobutane-2',1''-(2)benzofuran)-3,3''-dione
    • Dispiro[isobenzofuran-1(3H),1'-cyclobutane-2',1''(3''H)-isobenzofuran]-3,3''-dione, 6,6'',7,7''-tetrahydro-3',4'-dipropyl-
    • RefChem:112668
    • 90826-58-7
    • dipropyldispiro[[?]]dione
    • SCHEMBL11987228
    • CHEBI:173263
    • Z,Z'-3.3'8.8'-diligustilide
    • Z,Z-3,3'-8'8'-diligudtilide
    • Z,Z'-3,3',8,8'-diligustilide
    • Z,Z'-3.3',8.8'-diligustilide
    • 90826-58-7

  • Applications

    Angelicolide (CAS 90826-58-7) may be used as a fragrance ingredient in perfumery, functioning as an odorant and potentially as a fixative; in cosmetics and personal care, it can be included in fragrance formulations; in household products, it may contribute scent to air fresheners and cleaners; it may be evaluated for flavor/aroma applications where permitted by regulation; and it can serve as an intermediate in organic synthesis for specialty chemicals in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.53
    methanol 12.09
    isopropanol 18.87
    water 0.04
    ethyl acetate 71.24
    n-propanol 26.35
    acetone 53.95
    n-butanol 35.55
    acetonitrile 27.07
    DMF 96.52
    toluene 101.47
    isobutanol 27.25
    1,4-dioxane 76.33
    methyl acetate 55.82
    THF 142.56
    2-butanone 96.2
    n-pentanol 28.06
    sec-butanol 31.62
    n-hexane 4.08
    ethylene glycol 4.44
    NMP 229.22
    cyclohexane 12.29
    DMSO 39.52
    n-butyl acetate 61.3
    n-octanol 22.18
    chloroform 180.39
    n-propyl acetate 48.06
    acetic acid 36.21
    dichloromethane 156.09
    cyclohexanone 208.29
    propylene glycol 8.04
    isopropyl acetate 64.64
    DMAc 147.76
    2-ethoxyethanol 38.4
    isopentanol 40.82
    n-heptane 2.99
    ethyl formate 39.03
    1,2-dichloroethane 115.82
    n-hexanol 37.15
    2-methoxyethanol 50.75
    isobutyl acetate 42.97
    tetrachloromethane 29.85
    n-pentyl acetate 70.33
    transcutol 69.03
    n-heptanol 27.65
    ethylbenzene 44.9
    MIBK 65.48
    2-propoxyethanol 69.85
    tert-butanol 20.37
    MTBE 28.98
    2-butoxyethanol 56.22
    propionic acid 39.92
    o-xylene 60.02
    formic acid 12.35
    diethyl ether 38.19
    m-xylene 62.45
    p-xylene 53.54
    chlorobenzene 132.84
    dimethyl carbonate 48.81
    n-octane 2.3
    formamide 21.21
    cyclopentanone 195.22
    2-pentanone 91.64
    anisole 52.98
    cyclopentyl methyl ether 84.07
    gamma-butyrolactone 170.43
    1-methoxy-2-propanol 54.92
    pyridine 163.45
    3-pentanone 88.75
    furfural 148.88
    n-dodecane 2.66
    diethylene glycol 38.51
    diisopropyl ether 18.88
    tert-amyl alcohol 29.5
    acetylacetone 86.75
    n-hexadecane 3.23
    acetophenone 80.18
    methyl propionate 76.74
    isopentyl acetate 71.48
    trichloroethylene 271.7
    n-nonanol 25.73
    cyclohexanol 65.02
    benzyl alcohol 60.59
    2-ethylhexanol 31.69
    isooctanol 27.64
    dipropyl ether 19.99
    1,2-dichlorobenzene 122.83
    ethyl lactate 34.53
    propylene carbonate 105.71
    n-methylformamide 40.4
    2-pentanol 32.54
    n-pentane 5.04
    1-propoxy-2-propanol 47.26
    1-methoxy-2-propyl acetate 75.46
    2-(2-methoxypropoxy) propanol 53.86
    mesitylene 36.27
    ε-caprolactone 169.95
    p-cymene 26.78
    epichlorohydrin 182.29
    1,1,1-trichloroethane 100.55
    2-aminoethanol 11.89
    morpholine-4-carbaldehyde 156.93
    sulfolane 169.31
    2,2,4-trimethylpentane 4.92
    2-methyltetrahydrofuran 109.49
    n-hexyl acetate 81.06
    isooctane 3.1
    2-(2-butoxyethoxy)ethanol 57.31
    sec-butyl acetate 48.52
    tert-butyl acetate 56.44
    decalin 9.41
    glycerin 17.13
    diglyme 90.82
    acrylic acid 41.1
    isopropyl myristate 34.5
    n-butyric acid 75.8
    acetyl acetate 54.67
    di(2-ethylhexyl) phthalate 45.6
    ethyl propionate 53.71
    nitromethane 63.55
    1,2-diethoxyethane 40.74
    benzonitrile 92.6
    trioctyl phosphate 32.99
    1-bromopropane 64.85
    gamma-valerolactone 223.39
    n-decanol 18.71
    triethyl phosphate 34.14
    4-methyl-2-pentanol 27.29
    propionitrile 43.12
    vinylene carbonate 112.91
    1,1,2-trichlorotrifluoroethane 114.53
    DMS 74.05
    cumene 30.64
    2-octanol 23.22
    2-hexanone 60.25
    octyl acetate 42.26
    limonene 31.92
    1,2-dimethoxyethane 56.95
    ethyl orthosilicate 32.91
    tributyl phosphate 35.85
    diacetone alcohol 59.21
    N,N-dimethylaniline 40.9
    acrylonitrile 57.46
    aniline 84.59
    1,3-propanediol 25.9
    bromobenzene 150.83
    dibromomethane 106.04
    1,1,2,2-tetrachloroethane 182.21
    2-methyl-cyclohexyl acetate 60.32
    tetrabutyl urea 52.53
    diisobutyl methanol 19.42
    2-phenylethanol 72.88
    styrene 48.65
    dioctyl adipate 46.35
    dimethyl sulfate 68.19
    ethyl butyrate 45.16
    methyl lactate 51.13
    butyl lactate 54.02
    diethyl carbonate 34.22
    propanediol butyl ether 35.59
    triethyl orthoformate 37.36
    p-tert-butyltoluene 23.05
    methyl 4-tert-butylbenzoate 71.79
    morpholine 95.07
    tert-butylamine 13.54
    n-dodecanol 14.36
    dimethoxymethane 62.46
    ethylene carbonate 91.56
    cyrene 81.24
    2-ethoxyethyl acetate 82.11
    2-ethylhexyl acetate 65.55
    1,2,4-trichlorobenzene 148.07
    4-methylpyridine 166.17
    dibutyl ether 23.67
    2,6-dimethyl-4-heptanol 19.42
    DEF 108.16
    dimethyl isosorbide 96.6
    tetrachloroethylene 120.44
    eugenol 70.62
    triacetin 65.65
    span 80 49.4
    1,4-butanediol 12.93
    1,1-dichloroethane 92.37
    2-methyl-1-pentanol 39.02
    methyl formate 33.44
    2-methyl-1-butanol 42.71
    n-decane 4.05
    butyronitrile 47.95
    3,7-dimethyl-1-octanol 27.3
    1-chlorooctane 19.01
    1-chlorotetradecane 9.94
    n-nonane 2.96
    undecane 3.16
    tert-butylcyclohexane 6.27
    cyclooctane 5.63
    cyclopentanol 53.97
    tetrahydropyran 93.41
    tert-amyl methyl ether 36.21
    2,5,8-trioxanonane 69.45
    1-hexene 17.25
    2-isopropoxyethanol 36.26
    2,2,2-trifluoroethanol 21.92
    methyl butyrate 63.84

    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