Bergapten

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  • Identifiers

    CAS number
    484-20-8

    Molecular formula
    C12H8O4

    SMILES
    COC1=C2C=CC(=O)OC2=CC3=C1C=CO3

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Sweet 68.52%
    Coumarinic 39.3%
    Vanilla 36.36%
    Nutty 34.87%
    Powdery 34.65%
    Creamy 31.84%
    Coconut 31.6%
    Caramellic 31.47%
    Phenolic 31.35%
    Burnt 31.13%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    Molecular weight
    216.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Melting point expt.

    • 370 °F (sublimes) (NTP, 1992)
    • 188 °C (sublimes)
    • 188 °C

    Flash point est.
    188.68 ˚C

    Solubility expt.

    • less than 1 mg/mL at 66 °F (NTP, 1992)
    • In water, 5 ug/mL
    • Practically insoluble in boiling water
    • Slightly soluble in glacial acetic acid, chloroform, benzene, warm phenol; soluble in absolute alcohol: 1 part in 60

  • Synonyms

    • Bergapten
    • 5-Methoxypsoralen
    • 484-20-8
    • bergaptene
    • Heraclin
    • Majudin
    • 4-Methoxy-7H-furo[3,2-g]chromen-7-one
    • BERGAPTAN
    • Psoraderm
    • 5-Mop
    • O-Methylbergaptol
    • 5-Methoxy psoralen
    • 5-Methoxy-6,7-furanocoumarin
    • 5-Methoxyfuranocoumarin
    • 4-methoxyfuro[3,2-g]chromen-7-one
    • Geralen
    • Pentaderm
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-
    • 5 methoxypsoralen
    • 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one
    • 5-methoxypsoralene
    • 4-Methoxyfuro[3,2-g]benzopyran-7-one
    • NSC 95437
    • CCRIS 4348
    • HSDB 3466
    • EINECS 207-604-5
    • UNII-4FVK84C92X
    • MFCD00010272
    • NSC-95437
    • Bergaptene (DCF)
    • 6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone
    • BRN 0019560
    • 4FVK84C92X
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-
    • DTXSID1025560
    • 5-Methoxypsoralen with ultraviolet A therapy
    • NSC95437
    • 4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one
    • 4-Methoxy-furo[3,2-g]chromen-7-one
    • 4-Methoxyfuro[3,2-g]benzopyrane-7-one
    • CHEMBL24171
    • DTXCID305560
    • CHEBI:18293
    • 5-19-06-00004 (Beilstein Handbook Reference)
    • 5-Methoxypsoralen; Bergapten
    • 5-METHOXYPSORALEN (IARC)
    • 5-METHOXYPSORALEN [IARC]
    • 5-METHOXYPSORALEN (MART.)
    • 5-METHOXYPSORALEN [MART.]
    • CAS-484-20-8
    • SMR000112435
    • 4-methoxy-7H-furo(3,2-g)chromen-7-one
    • 5 Methoxy Psoralen
    • 4-METHOXYFURO(3,2-G)CHROMEN-7-ONE
    • SR-05000002173
    • 5-Methoxypsoralen (Bergapten)
    • Pentaderm (TN)
    • 5-methoxy-psoralen
    • Bergapten (Standard)
    • 5-methoxyfurano[3,2-g]chromen-2-one
    • Spectrum_000794
    • 5-methoxy-2H-furo[3,2-g]chromen-2-one
    • BERGAPTEN [MI]
    • Spectrum2_000534
    • Spectrum3_000663
    • Spectrum4_001478
    • Spectrum5_000155
    • 5-Methoxypsoralen, 99%
    • 5-Methoxypsoralen;Heraclin
    • bmse000758
    • 5-Methoxypsoralen (obsol.)
    • 7H-Furo[3, 4-methoxy-
    • Oprea1_562364
    • SCHEMBL50066
    • BSPBio_002325
    • KBioGR_002055
    • KBioSS_001274
    • SPECTRUM300546
    • MLS002207272
    • MLS002454380
    • Bergapten, analytical standard
    • DivK1c_000529
    • SPBio_000547
    • MEGxp0_000990
    • ACon0_000984
    • ACon1_001979
    • GTPL12431
    • HMS501K11
    • HY-N0370R
    • KBio1_000529
    • KBio2_001274
    • KBio2_003842
    • KBio2_006410
    • KBio3_001545
    • NINDS_000529
    • HMS1923G13
    • HMS2268M24
    • HMS3652F19
    • Pharmakon1600-00300546
    • 5-METHOXYPSORALEN [WHO-DD]
    • BCP30865
    • HY-N0370
    • TNP00299
    • Tox21_202357
    • Tox21_303255
    • BDBM50067880
    • CCG-39946
    • NSC755877
    • s4239
    • STK333038
    • AKOS000276715
    • DB12216
    • DS-2970
    • FM05395
    • NSC-755877
    • SDCCGMLS-0066492.P001
    • IDI1_000529
    • NCGC00017357-01
    • NCGC00017357-02
    • NCGC00017357-03
    • NCGC00017357-04
    • NCGC00017357-05
    • NCGC00017357-06
    • NCGC00017357-07
    • NCGC00017357-08
    • NCGC00091582-01
    • NCGC00091582-02
    • NCGC00091582-03

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.45
    methanol 18.66
    isopropanol 8.6
    water 0.53
    ethyl acetate 42.85
    n-propanol 9.19
    acetone 68.13
    n-butanol 8.11
    acetonitrile 41.33
    DMF 134.83
    toluene 16.16
    isobutanol 8.06
    1,4-dioxane 61.05
    methyl acetate 53.73
    THF 105.18
    2-butanone 49.53
    n-pentanol 8.35
    sec-butanol 9.95
    n-hexane 1.64
    ethylene glycol 16.69
    NMP 170.56
    cyclohexane 2.1
    DMSO 228.6
    n-butyl acetate 33.57
    n-octanol 8.04
    chloroform 48.73
    n-propyl acetate 33.79
    acetic acid 29.75
    dichloromethane 80.97
    cyclohexanone 57.71
    propylene glycol 8.37
    isopropyl acetate 28.5
    DMAc 159.91
    2-ethoxyethanol 37.54
    isopentanol 9.98
    n-heptane 2.08
    ethyl formate 29.15
    1,2-dichloroethane 62.97
    n-hexanol 11.63
    2-methoxyethanol 56.78
    isobutyl acetate 18.04
    tetrachloromethane 10.74
    n-pentyl acetate 21.07
    transcutol 110.7
    n-heptanol 7.77
    ethylbenzene 14.36
    MIBK 24.49
    2-propoxyethanol 41.98
    tert-butanol 13.2
    MTBE 16.88
    2-butoxyethanol 24.5
    propionic acid 22.61
    o-xylene 16.83
    formic acid 26.24
    diethyl ether 22.5
    m-xylene 14.86
    p-xylene 17.76
    chlorobenzene 26.05
    dimethyl carbonate 53.29
    n-octane 0.87
    formamide 59.81
    cyclopentanone 94.0
    2-pentanone 36.41
    anisole 41.88
    cyclopentyl methyl ether 39.49
    gamma-butyrolactone 113.64
    1-methoxy-2-propanol 39.29
    pyridine 50.59
    3-pentanone 39.87
    furfural 109.07
    n-dodecane 0.88
    diethylene glycol 52.74
    diisopropyl ether 9.79
    tert-amyl alcohol 14.59
    acetylacetone 69.41
    n-hexadecane 1.04
    acetophenone 46.8
    methyl propionate 49.44
    isopentyl acetate 29.66
    trichloroethylene 98.79
    n-nonanol 8.13
    cyclohexanol 12.87
    benzyl alcohol 26.46
    2-ethylhexanol 11.91
    isooctanol 7.55
    dipropyl ether 17.72
    1,2-dichlorobenzene 32.47
    ethyl lactate 26.93
    propylene carbonate 57.71
    n-methylformamide 57.45
    2-pentanol 7.79
    n-pentane 1.28
    1-propoxy-2-propanol 32.29
    1-methoxy-2-propyl acetate 48.63
    2-(2-methoxypropoxy) propanol 38.59
    mesitylene 10.62
    ε-caprolactone 53.09
    p-cymene 13.06
    epichlorohydrin 114.92
    1,1,1-trichloroethane 37.32
    2-aminoethanol 13.93
    morpholine-4-carbaldehyde 124.24
    sulfolane 172.97
    2,2,4-trimethylpentane 1.55
    2-methyltetrahydrofuran 54.02
    n-hexyl acetate 25.42
    isooctane 0.9
    2-(2-butoxyethoxy)ethanol 38.81
    sec-butyl acetate 23.35
    tert-butyl acetate 31.46
    decalin 2.88
    glycerin 25.6
    diglyme 85.2
    acrylic acid 31.17
    isopropyl myristate 12.51
    n-butyric acid 21.4
    acetyl acetate 37.95
    di(2-ethylhexyl) phthalate 16.53
    ethyl propionate 38.2
    nitromethane 110.95
    1,2-diethoxyethane 33.51
    benzonitrile 31.32
    trioctyl phosphate 11.09
    1-bromopropane 21.44
    gamma-valerolactone 104.21
    n-decanol 6.65
    triethyl phosphate 26.7
    4-methyl-2-pentanol 6.44
    propionitrile 23.37
    vinylene carbonate 51.89
    1,1,2-trichlorotrifluoroethane 79.43
    DMS 49.65
    cumene 11.57
    2-octanol 5.99
    2-hexanone 30.77
    octyl acetate 16.12
    limonene 15.38
    1,2-dimethoxyethane 74.47
    ethyl orthosilicate 21.58
    tributyl phosphate 14.98
    diacetone alcohol 38.29
    N,N-dimethylaniline 32.13
    acrylonitrile 39.12
    aniline 24.43
    1,3-propanediol 17.25
    bromobenzene 27.94
    dibromomethane 43.61
    1,1,2,2-tetrachloroethane 66.96
    2-methyl-cyclohexyl acetate 27.69
    tetrabutyl urea 21.12
    diisobutyl methanol 8.6
    2-phenylethanol 27.05
    styrene 16.68
    dioctyl adipate 20.87
    dimethyl sulfate 111.67
    ethyl butyrate 30.95
    methyl lactate 40.85
    butyl lactate 21.34
    diethyl carbonate 28.71
    propanediol butyl ether 22.06
    triethyl orthoformate 25.22
    p-tert-butyltoluene 11.41
    methyl 4-tert-butylbenzoate 36.39
    morpholine 55.75
    tert-butylamine 7.68
    n-dodecanol 5.4
    dimethoxymethane 78.13
    ethylene carbonate 41.93
    cyrene 47.66
    2-ethoxyethyl acetate 37.72
    2-ethylhexyl acetate 26.68
    1,2,4-trichlorobenzene 40.48
    4-methylpyridine 45.83
    dibutyl ether 11.73
    2,6-dimethyl-4-heptanol 8.6
    DEF 59.05
    dimethyl isosorbide 71.66
    tetrachloroethylene 51.39
    eugenol 36.93
    triacetin 38.72
    span 80 23.47
    1,4-butanediol 9.8
    1,1-dichloroethane 33.22
    2-methyl-1-pentanol 10.69
    methyl formate 57.4
    2-methyl-1-butanol 10.15
    n-decane 1.31
    butyronitrile 18.02
    3,7-dimethyl-1-octanol 9.51
    1-chlorooctane 6.68
    1-chlorotetradecane 3.25
    n-nonane 1.12
    undecane 1.07
    tert-butylcyclohexane 2.2
    cyclooctane 1.17
    cyclopentanol 16.79
    tetrahydropyran 31.91
    tert-amyl methyl ether 20.59
    2,5,8-trioxanonane 60.22
    1-hexene 5.99
    2-isopropoxyethanol 27.43
    2,2,2-trifluoroethanol 31.71
    methyl butyrate 41.66

    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