Angelicin

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    523-50-2

    Molecular formula
    C11H6O3

    SMILES
    C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Sweet 81.21%
    Coumarinic 50.57%
    Nutty 39.11%
    Powdery 39.01%
    Coconut 38.78%
    Burnt 38.59%
    Balsamic 35.04%
    Caramellic 33.79%
    Vanilla 32.82%
    Creamy 29.9%

    Scent© AI

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.04 (weak acid)

    Molecular weight
    186.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 140 °C
    • 138 - 139.5 °C

    Boiling point

    • 360.00 to 362.00 °C. @ 760.00 mm Hg

    Flash point est.
    168.23 ˚C

    Solubility expt.

    • In water, 20 mg/L
    • Very slightly soluble in water (20 mg/L)
    • Soluble in methanol and ethanol

  • Synonyms

    • Angelicin
    • 523-50-2
    • ISOPSORALEN
    • 2H-Furo[2,3-H]chromen-2-one
    • furo[2,3-h]chromen-2-one
    • Angecin
    • 2-Oxo-(2H)-furo(2,3-h)-1-benzopyran
    • Furo(2,3-h)coumarin
    • Isopsoralin
    • 2H-Furo[2,3-H]-1-benzopyran-2-one
    • Angelicin (coumarin derivative)
    • Angelicin (coumarin deriv)
    • Angelecin
    • CCRIS 4276
    • Furo(5',4':7,8)coumarin
    • NSC 404563
    • 2H-Furo(2,3-H)-1-benzopyran-2-one
    • HSDB 3554
    • UNII-CZZ080D7BD
    • CZZ080D7BD
    • 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone
    • BRN 0153970
    • CHEBI:28928
    • Angelicin (Isopsoralen)
    • 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone
    • MFCD00064930
    • NSC-404563
    • 2H-Furo(2,3-h)(1)benzopyran-2-one
    • CHEMBL53569
    • Furo[5',4':7,8]coumarin
    • 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, delta-lactone
    • DTXSID00200321
    • 5-19-04-00447 (Beilstein Handbook Reference)
    • Furo[2,3-h]coumarin
    • 2H-furo(2,3-h)chromen-2-one
    • Angelicin (Standard)
    • Furo[5',8]coumarin
    • ISOPSORALEN [HSDB]
    • Oprea1_022970
    • SCHEMBL376379
    • Furo(5',4',7,8)coumarin
    • Furo[2,3-h]benzopyran-2-one
    • NIOSH/LV0940100
    • HY-N0763R
    • pyrano[6,5-e]benzofuran-2-one
    • DTXCID00122812
    • XDROKJSWHURZGO-UHFFFAOYSA-N
    • HMS1645D18
    • BCP29934
    • HY-N0763
    • 2H-Furo[2,3-H]chromen-2-one #
    • BDBM50331545
    • NSC404563
    • s3892
    • STL564561
    • AKOS006281380
    • Angelicin plus ultraviolet A radiation
    • CCG-266471
    • CS-3754
    • FA17920
    • Furo[2,3-h]chromen-2-one(angelicin)
    • NCGC00388372-01
    • AC-33978
    • AS-35334
    • A2573
    • LV09401000
    • NS00094600
    • C09060
    • EN300-6730963
    • AA-504/20833001
    • AA-504/21027016
    • 4-Hydroxy-5-benzofuranacrylic acid .gamma.-lactone
    • Q2849857
    • Isopsoralen pound>>2-Oxo-(2H)-furo(2,3-h)-1-benzopyran
    • 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid .gamma.-lactone
    • 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone
    • 2H-Furo(2,3-h)(1)benzopyran-2-one, plus ultraviolet A radiation
    • Furo[2,3-h]chromen-2-one;2-Oxo-(2H)-furo(2,3-H)-1-benzopyran;Isopsoralen
    • InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.85
    methanol 28.45
    isopropanol 12.99
    water 0.54
    ethyl acetate 42.05
    n-propanol 14.82
    acetone 69.19
    n-butanol 12.49
    acetonitrile 30.85
    DMF 192.94
    toluene 24.79
    isobutanol 11.92
    1,4-dioxane 63.61
    methyl acetate 53.04
    THF 76.6
    2-butanone 52.31
    n-pentanol 14.66
    sec-butanol 11.62
    n-hexane 1.58
    ethylene glycol 14.38
    NMP 156.3
    cyclohexane 2.82
    DMSO 166.26
    n-butyl acetate 30.39
    n-octanol 20.04
    chloroform 38.17
    n-propyl acetate 31.53
    acetic acid 24.79
    dichloromethane 91.88
    cyclohexanone 65.64
    propylene glycol 7.11
    isopropyl acetate 27.7
    DMAc 175.97
    2-ethoxyethanol 41.85
    isopentanol 13.84
    n-heptane 4.44
    ethyl formate 34.51
    1,2-dichloroethane 62.51
    n-hexanol 16.29
    2-methoxyethanol 57.5
    isobutyl acetate 19.47
    tetrachloromethane 6.23
    n-pentyl acetate 32.42
    transcutol 126.62
    n-heptanol 16.64
    ethylbenzene 18.38
    MIBK 26.91
    2-propoxyethanol 41.89
    tert-butanol 18.52
    MTBE 17.41
    2-butoxyethanol 33.27
    propionic acid 21.82
    o-xylene 24.09
    formic acid 14.29
    diethyl ether 23.66
    m-xylene 20.69
    p-xylene 24.32
    chlorobenzene 30.59
    dimethyl carbonate 47.6
    n-octane 3.07
    formamide 43.21
    cyclopentanone 91.22
    2-pentanone 36.7
    anisole 38.83
    cyclopentyl methyl ether 33.47
    gamma-butyrolactone 96.99
    1-methoxy-2-propanol 38.27
    pyridine 64.75
    3-pentanone 39.92
    furfural 95.93
    n-dodecane 4.18
    diethylene glycol 45.44
    diisopropyl ether 10.34
    tert-amyl alcohol 15.4
    acetylacetone 64.03
    n-hexadecane 4.73
    acetophenone 51.18
    methyl propionate 49.55
    isopentyl acetate 28.19
    trichloroethylene 81.76
    n-nonanol 20.77
    cyclohexanol 15.18
    benzyl alcohol 31.87
    2-ethylhexanol 16.35
    isooctanol 15.58
    dipropyl ether 23.38
    1,2-dichlorobenzene 35.34
    ethyl lactate 22.7
    propylene carbonate 50.9
    n-methylformamide 68.42
    2-pentanol 9.35
    n-pentane 1.72
    1-propoxy-2-propanol 30.01
    1-methoxy-2-propyl acetate 43.1
    2-(2-methoxypropoxy) propanol 46.74
    mesitylene 14.44
    ε-caprolactone 55.66
    p-cymene 17.91
    epichlorohydrin 102.31
    1,1,1-trichloroethane 28.98
    2-aminoethanol 14.63
    morpholine-4-carbaldehyde 139.67
    sulfolane 120.48
    2,2,4-trimethylpentane 1.85
    2-methyltetrahydrofuran 43.96
    n-hexyl acetate 39.29
    isooctane 1.45
    2-(2-butoxyethoxy)ethanol 54.47
    sec-butyl acetate 21.25
    tert-butyl acetate 27.11
    decalin 3.89
    glycerin 17.28
    diglyme 103.44
    acrylic acid 26.84
    isopropyl myristate 23.22
    n-butyric acid 22.12
    acetyl acetate 35.56
    di(2-ethylhexyl) phthalate 25.16
    ethyl propionate 34.28
    nitromethane 77.57
    1,2-diethoxyethane 51.87
    benzonitrile 41.82
    trioctyl phosphate 18.84
    1-bromopropane 21.97
    gamma-valerolactone 104.66
    n-decanol 18.17
    triethyl phosphate 23.32
    4-methyl-2-pentanol 8.97
    propionitrile 28.8
    vinylene carbonate 53.74
    1,1,2-trichlorotrifluoroethane 51.05
    DMS 50.28
    cumene 15.44
    2-octanol 14.1
    2-hexanone 34.0
    octyl acetate 28.61
    limonene 19.68
    1,2-dimethoxyethane 91.91
    ethyl orthosilicate 21.35
    tributyl phosphate 21.72
    diacetone alcohol 34.81
    N,N-dimethylaniline 38.15
    acrylonitrile 44.55
    aniline 25.34
    1,3-propanediol 17.86
    bromobenzene 32.15
    dibromomethane 42.78
    1,1,2,2-tetrachloroethane 57.1
    2-methyl-cyclohexyl acetate 30.9
    tetrabutyl urea 35.99
    diisobutyl methanol 13.31
    2-phenylethanol 31.4
    styrene 20.67
    dioctyl adipate 33.56
    dimethyl sulfate 74.1
    ethyl butyrate 30.03
    methyl lactate 29.7
    butyl lactate 26.04
    diethyl carbonate 25.8
    propanediol butyl ether 28.85
    triethyl orthoformate 24.49
    p-tert-butyltoluene 15.25
    methyl 4-tert-butylbenzoate 46.84
    morpholine 52.82
    tert-butylamine 10.96
    n-dodecanol 16.09
    dimethoxymethane 100.66
    ethylene carbonate 44.28
    cyrene 52.26
    2-ethoxyethyl acetate 50.33
    2-ethylhexyl acetate 24.47
    1,2,4-trichlorobenzene 41.97
    4-methylpyridine 56.75
    dibutyl ether 25.34
    2,6-dimethyl-4-heptanol 13.31
    DEF 67.22
    dimethyl isosorbide 72.81
    tetrachloroethylene 39.64
    eugenol 47.72
    triacetin 51.21
    span 80 32.29
    1,4-butanediol 12.55
    1,1-dichloroethane 31.28
    2-methyl-1-pentanol 16.3
    methyl formate 65.8
    2-methyl-1-butanol 12.62
    n-decane 5.23
    butyronitrile 21.44
    3,7-dimethyl-1-octanol 19.81
    1-chlorooctane 16.19
    1-chlorotetradecane 10.29
    n-nonane 4.42
    undecane 4.65
    tert-butylcyclohexane 3.14
    cyclooctane 1.72
    cyclopentanol 18.5
    tetrahydropyran 31.79
    tert-amyl methyl ether 18.61
    2,5,8-trioxanonane 82.9
    1-hexene 7.08
    2-isopropoxyethanol 30.51
    2,2,2-trifluoroethanol 18.26
    methyl butyrate 40.66

    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

Botanical

Name CAS Botanical Proportion
Rue (China) 1 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.37%
Rue (China) 2 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.36%