Isobergapten

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    482-48-4

    Molecular formula
    C12H8O4

    SMILES
    COC1=C2C=CC(=O)OC2=C3C=COC3=C1

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 2026.0

  • Odor profile

    Sweet 71.05%
    Coumarinic 39.96%
    Vanilla 37.3%
    Powdery 35.14%
    Nutty 34.41%
    Caramellic 32.61%
    Fruity 31.93%
    Burnt 31.48%
    Phenolic 31.45%
    Balsamic 31.34%

    Scent© AI

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.49 (weak acid)

    Molecular weight
    216.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Flash point est.
    183.17 ˚C

  • Synonyms

    • Isobergapten
    • 482-48-4
    • Isobergaptene
    • 5-Methoxyangelicin
    • 5-Methoxy-2H-furo[2,3-H]chromen-2-one
    • 5-methoxyfuro[2,3-h]chromen-2-one
    • UNII-27X3V737WH
    • 2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methoxy-
    • ISO-BERGAPTEN
    • 27X3V737WH
    • 2H-Furo(2,3-h)-1-benzopyran-2-one, 5-methoxy-
    • DTXSID8075415
    • CHEBI:81487
    • 5-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one
    • 5-Methoxyangelicin; Isobergaptene
    • 5-BENZOFURANACRYLIC ACID, 4-HYDROXY-6-METHOXY-, .DELTA.-LACTONE
    • 5-Methoxy-2H-furo(2,3-H)chromen-2-one
    • SPBio_000306
    • 5-methoxy-angelicin
    • MFCD00016756
    • Spectrum_000630
    • Isobergapten (Standard)
    • SpecPlus_000152
    • Spectrum2_000313
    • Spectrum3_001226
    • Spectrum4_001445
    • Spectrum5_000029
    • BSPBio_002672
    • KBioGR_001929
    • KBioSS_001110
    • SPECTRUM300032
    • MLS000574855
    • DivK1c_006248
    • CHEMBL141690
    • MEGxp0_000707
    • SCHEMBL2253427
    • DTXCID6040612
    • HY-N0764R
    • KBio1_001192
    • KBio2_001110
    • KBio2_003678
    • KBio2_006246
    • KBio3_002172
    • HMS2201F13
    • HMS3330D17
    • HY-N0764
    • CCG-38589
    • s9557
    • AKOS000277832
    • FI42764
    • SDCCGMLS-0066519.P001
    • NCGC00095572-01
    • NCGC00095572-02
    • NCGC00095572-03
    • NCGC00178537-01
    • AC-34979
    • MS-23185
    • SMR000156214
    • DB-051536
    • CS-0009791
    • NS00094826
    • 5-Methoxy-2H-furo[2,3-H]chromen-2-one #
    • C18082
    • SR-01000721827
    • SR-01000721827-2
    • BRD-K31678817-001-02-0
    • BRD-K31678817-001-06-1
    • Q27155416
    • 5-BENZOFURANACRYLIC ACID, 4-HYDROXY-6-METHOXY-, DELTA-LACTONE

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.73
    methanol 26.03
    isopropanol 9.97
    water 0.51
    ethyl acetate 45.85
    n-propanol 11.09
    acetone 84.56
    n-butanol 10.03
    acetonitrile 45.97
    DMF 197.91
    toluene 22.04
    isobutanol 10.53
    1,4-dioxane 79.33
    methyl acetate 65.62
    THF 105.06
    2-butanone 57.86
    n-pentanol 10.74
    sec-butanol 9.46
    n-hexane 0.97
    ethylene glycol 19.85
    NMP 198.03
    cyclohexane 2.75
    DMSO 279.54
    n-butyl acetate 31.48
    n-octanol 10.59
    chloroform 50.09
    n-propyl acetate 38.37
    acetic acid 32.9
    dichloromethane 91.38
    cyclohexanone 80.85
    propylene glycol 8.35
    isopropyl acetate 27.0
    DMAc 226.4
    2-ethoxyethanol 40.57
    isopentanol 11.66
    n-heptane 1.91
    ethyl formate 38.3
    1,2-dichloroethane 70.47
    n-hexanol 12.46
    2-methoxyethanol 67.24
    isobutyl acetate 23.45
    tetrachloromethane 8.27
    n-pentyl acetate 22.47
    transcutol 97.66
    n-heptanol 10.01
    ethylbenzene 15.78
    MIBK 24.72
    2-propoxyethanol 42.52
    tert-butanol 16.01
    MTBE 13.18
    2-butoxyethanol 27.55
    propionic acid 25.09
    o-xylene 20.0
    formic acid 26.51
    diethyl ether 18.14
    m-xylene 16.13
    p-xylene 24.08
    chlorobenzene 32.15
    dimethyl carbonate 53.02
    n-octane 0.98
    formamide 66.25
    cyclopentanone 105.35
    2-pentanone 37.96
    anisole 37.84
    cyclopentyl methyl ether 36.31
    gamma-butyrolactone 121.4
    1-methoxy-2-propanol 37.31
    pyridine 74.92
    3-pentanone 41.09
    furfural 118.99
    n-dodecane 1.36
    diethylene glycol 57.07
    diisopropyl ether 6.89
    tert-amyl alcohol 14.16
    acetylacetone 69.8
    n-hexadecane 1.6
    acetophenone 49.11
    methyl propionate 52.31
    isopentyl acetate 28.25
    trichloroethylene 111.05
    n-nonanol 10.79
    cyclohexanol 17.66
    benzyl alcohol 34.75
    2-ethylhexanol 12.8
    isooctanol 9.39
    dipropyl ether 15.59
    1,2-dichlorobenzene 33.67
    ethyl lactate 26.75
    propylene carbonate 65.01
    n-methylformamide 76.89
    2-pentanol 6.93
    n-pentane 0.78
    1-propoxy-2-propanol 28.75
    1-methoxy-2-propyl acetate 42.4
    2-(2-methoxypropoxy) propanol 38.94
    mesitylene 10.79
    ε-caprolactone 68.41
    p-cymene 13.33
    epichlorohydrin 123.9
    1,1,1-trichloroethane 35.74
    2-aminoethanol 17.26
    morpholine-4-carbaldehyde 151.96
    sulfolane 154.56
    2,2,4-trimethylpentane 1.01
    2-methyltetrahydrofuran 52.77
    n-hexyl acetate 25.75
    isooctane 0.66
    2-(2-butoxyethoxy)ethanol 39.48
    sec-butyl acetate 24.4
    tert-butyl acetate 26.3
    decalin 2.67
    glycerin 25.65
    diglyme 85.93
    acrylic acid 33.78
    isopropyl myristate 13.47
    n-butyric acid 23.95
    acetyl acetate 38.47
    di(2-ethylhexyl) phthalate 18.82
    ethyl propionate 37.47
    nitromethane 114.74
    1,2-diethoxyethane 32.88
    benzonitrile 41.31
    trioctyl phosphate 12.74
    1-bromopropane 20.98
    gamma-valerolactone 128.88
    n-decanol 9.41
    triethyl phosphate 24.81
    4-methyl-2-pentanol 6.64
    propionitrile 29.99
    vinylene carbonate 65.81
    1,1,2-trichlorotrifluoroethane 82.74
    DMS 46.87
    cumene 12.29
    2-octanol 7.2
    2-hexanone 35.51
    octyl acetate 17.03
    limonene 15.15
    1,2-dimethoxyethane 91.75
    ethyl orthosilicate 20.82
    tributyl phosphate 16.15
    diacetone alcohol 35.77
    N,N-dimethylaniline 32.7
    acrylonitrile 50.52
    aniline 31.67
    1,3-propanediol 21.17
    bromobenzene 32.48
    dibromomethane 47.98
    1,1,2,2-tetrachloroethane 73.88
    2-methyl-cyclohexyl acetate 28.11
    tetrabutyl urea 24.15
    diisobutyl methanol 8.83
    2-phenylethanol 30.27
    styrene 18.8
    dioctyl adipate 22.22
    dimethyl sulfate 96.96
    ethyl butyrate 29.72
    methyl lactate 37.24
    butyl lactate 21.24
    diethyl carbonate 27.88
    propanediol butyl ether 23.19
    triethyl orthoformate 24.29
    p-tert-butyltoluene 10.92
    methyl 4-tert-butylbenzoate 34.29
    morpholine 68.52
    tert-butylamine 8.09
    n-dodecanol 8.11
    dimethoxymethane 96.4
    ethylene carbonate 54.94
    cyrene 52.9
    2-ethoxyethyl acetate 38.03
    2-ethylhexyl acetate 25.01
    1,2,4-trichlorobenzene 43.13
    4-methylpyridine 62.48
    dibutyl ether 13.22
    2,6-dimethyl-4-heptanol 8.83
    DEF 67.52
    dimethyl isosorbide 62.21
    tetrachloroethylene 54.9
    eugenol 36.62
    triacetin 37.48
    span 80 24.77
    1,4-butanediol 12.81
    1,1-dichloroethane 36.59
    2-methyl-1-pentanol 13.32
    methyl formate 82.96
    2-methyl-1-butanol 11.39
    n-decane 1.8
    butyronitrile 21.78
    3,7-dimethyl-1-octanol 11.3
    1-chlorooctane 8.13
    1-chlorotetradecane 4.77
    n-nonane 1.44
    undecane 1.56
    tert-butylcyclohexane 1.91
    cyclooctane 1.19
    cyclopentanol 21.05
    tetrahydropyran 39.35
    tert-amyl methyl ether 14.61
    2,5,8-trioxanonane 65.3
    1-hexene 4.84
    2-isopropoxyethanol 29.68
    2,2,2-trifluoroethanol 28.53
    methyl butyrate 47.55

    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
Pummelo (Shaddock) (India) peel 84696-38-8 Citrus maxima (J. Burman) Merrill. (C. grandis (L.) Osbeck), fam. Rutaceae 0.01%