Bergamottin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    7380-40-7

    Molecular formula
    C21H22O4

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 58.89%
    Floral 46.64%
    Sweet 32.72%
    Spicy 29.25%
    Herbal 25.95%
    Woody 25.84%
    Fresh 25.53%
    Balsamic 25.02%
    Citrus 24.31%
    Dry 24.28%

     

    Flavor
    Bitter 58.27%
    Herbal 26.09%
    Spice 21.3%
    Woody 20.37%
    Parsley 20.25%
    Lovage 20.15%
    Heather 19.18%
    Cedarleaf 19.16%
    Outdoor 18.79%
    Broom 18.7%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    8.92 (weak base)

    Molecular weight
    338.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    468°C

    Flash point

    • 229.09 ˚C est.

  • Synonyms

    • Bergamottin
    • 7380-40-7
    • Bergamotine
    • Bergaptin
    • 5-Geranoxypsoralen
    • Bergamotin
    • 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
    • JMU611YFRB
    • DTXSID50897528
    • 4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
    • 7H-furo(3,2-g)(1)benzopyran-7-one, 4-(((2E)-3,7-dimethyl-2,6-octadien-1-yl)oxy)-
    • 4-((2E)-3,7-dimethylocta-2,6-dienoxy)furo(3,2-g)chromen-7-one
    • 4-(((2E)-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-
    • RefChem:29717
    • 5-(((2Z)-3,7-dimethylocta-2,6-dien-1-yl)oxy)-2H-furo(3,2-g)chromen-2-one
    • DTXCID601326883
    • 866-344-6
    • 5-Geranyloxypsoralen
    • Bergomottin
    • MFCD00017409
    • CHEMBL1078442
    • 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
    • 4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
    • (E)-4-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
    • UNII-JMU611YFRB
    • CCRIS 8085
    • 4-Geranyloxypsoralen
    • Bergamottin (Standard)
    • BERGAMOTTIN [MI]
    • SCHEMBL569529
    • orb1301329
    • Bergamottin, analytical standard
    • SCHEMBL29556462
    • CHEBI:70476
    • HY-N2194R
    • HY-N2194
    • TNP00285
    • BDBM50310823
    • MSK175219
    • NSC710599
    • AKOS000277132
    • EBC-476054
    • FB65517
    • NSC-710599
    • 5-Geranoxypsoralen;Bergamotine;Bergaptin
    • NCGC00017345-01
    • NCGC00161832-01
    • AC-34220
    • B3943
    • CS-0019502
    • C22152
    • 380B407
    • Q568006
    • 4-([(2E)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
    • 7380-40-7

  • Applications

    Bergamottin (CAS 7380-40-7) is a natural furanocoumarin primarily sourced from bergamot orange essential oil. In industry it is used as a fragrance ingredient to convey citrus notes in perfumery and in cosmetic/personal care formulations, and it can also appear as a flavor-associated aroma component in citrus-inspired product profiles. It is sometimes employed as an analytical marker or intermediate in fragrance-chemistry work, supporting quality control and the development of derivative compounds. Because furanocoumarins can be photoactivated, use is typically subject to regulatory limits and formulation restrictions, and exposure in consumer products is managed accordingly.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 33.12
    methanol 26.35
    isopropanol 26.55
    water 0.02
    ethyl acetate 68.11
    n-propanol 40.52
    acetone 85.19
    n-butanol 39.27
    acetonitrile 27.95
    DMF 116.19
    toluene 73.57
    isobutanol 38.71
    1,4-dioxane 115.28
    methyl acetate 82.98
    THF 219.92
    2-butanone 119.24
    n-pentanol 40.8
    sec-butanol 40.6
    n-hexane 1.8
    ethylene glycol 5.28
    NMP 130.45
    cyclohexane 4.17
    DMSO 130.76
    n-butyl acetate 48.91
    n-octanol 12.61
    chloroform 346.6
    n-propyl acetate 57.39
    acetic acid 69.01
    dichloromethane 327.62
    cyclohexanone 139.79
    propylene glycol 15.67
    isopropyl acetate 45.59
    DMAc 302.91
    2-ethoxyethanol 74.53
    isopentanol 43.7
    n-heptane 1.52
    ethyl formate 31.84
    1,2-dichloroethane 164.85
    n-hexanol 28.92
    2-methoxyethanol 81.63
    isobutyl acetate 49.88
    tetrachloromethane 18.61
    n-pentyl acetate 37.39
    transcutol 295.37
    n-heptanol 16.75
    ethylbenzene 24.99
    MIBK 48.31
    2-propoxyethanol 79.82
    tert-butanol 34.06
    MTBE 43.01
    2-butoxyethanol 52.01
    propionic acid 51.52
    o-xylene 30.22
    formic acid 14.7
    diethyl ether 45.46
    m-xylene 31.99
    p-xylene 36.56
    chlorobenzene 68.25
    dimethyl carbonate 42.12
    n-octane 0.8
    formamide 27.22
    cyclopentanone 134.25
    2-pentanone 71.07
    anisole 58.47
    cyclopentyl methyl ether 82.73
    gamma-butyrolactone 119.97
    1-methoxy-2-propanol 77.66
    pyridine 138.85
    3-pentanone 79.56
    furfural 92.95
    n-dodecane 1.03
    diethylene glycol 46.91
    diisopropyl ether 11.39
    tert-amyl alcohol 41.07
    acetylacetone 79.25
    n-hexadecane 1.21
    acetophenone 65.12
    methyl propionate 74.01
    isopentyl acetate 54.1
    trichloroethylene 324.24
    n-nonanol 14.92
    cyclohexanol 52.48
    benzyl alcohol 58.53
    2-ethylhexanol 21.81
    isooctanol 16.68
    dipropyl ether 23.7
    1,2-dichlorobenzene 55.83
    ethyl lactate 34.64
    propylene carbonate 69.43
    n-methylformamide 33.22
    2-pentanol 27.0
    n-pentane 1.61
    1-propoxy-2-propanol 56.95
    1-methoxy-2-propyl acetate 71.63
    2-(2-methoxypropoxy) propanol 73.56
    mesitylene 14.94
    ε-caprolactone 113.06
    p-cymene 14.37
    epichlorohydrin 214.26
    1,1,1-trichloroethane 93.98
    2-aminoethanol 18.36
    morpholine-4-carbaldehyde 141.88
    sulfolane 135.85
    2,2,4-trimethylpentane 2.28
    2-methyltetrahydrofuran 125.59
    n-hexyl acetate 41.21
    isooctane 1.28
    2-(2-butoxyethoxy)ethanol 87.47
    sec-butyl acetate 46.03
    tert-butyl acetate 46.23
    decalin 3.27
    glycerin 25.24
    diglyme 153.41
    acrylic acid 45.39
    isopropyl myristate 20.13
    n-butyric acid 67.59
    acetyl acetate 46.75
    di(2-ethylhexyl) phthalate 29.36
    ethyl propionate 47.68
    nitromethane 92.41
    1,2-diethoxyethane 83.46
    benzonitrile 48.9
    trioctyl phosphate 16.22
    1-bromopropane 76.78
    gamma-valerolactone 180.3
    n-decanol 11.23
    triethyl phosphate 29.14
    4-methyl-2-pentanol 19.81
    propionitrile 36.5
    vinylene carbonate 69.31
    1,1,2-trichlorotrifluoroethane 130.35
    DMS 60.95
    cumene 16.66
    2-octanol 11.0
    2-hexanone 65.46
    octyl acetate 25.65
    limonene 18.96
    1,2-dimethoxyethane 114.11
    ethyl orthosilicate 28.79
    tributyl phosphate 22.94
    diacetone alcohol 61.92
    N,N-dimethylaniline 41.04
    acrylonitrile 41.22
    aniline 73.76
    1,3-propanediol 35.69
    bromobenzene 71.99
    dibromomethane 190.61
    1,1,2,2-tetrachloroethane 246.25
    2-methyl-cyclohexyl acetate 47.4
    tetrabutyl urea 32.04
    diisobutyl methanol 13.18
    2-phenylethanol 53.0
    styrene 32.41
    dioctyl adipate 39.58
    dimethyl sulfate 62.25
    ethyl butyrate 39.4
    methyl lactate 40.65
    butyl lactate 39.48
    diethyl carbonate 31.49
    propanediol butyl ether 44.28
    triethyl orthoformate 37.58
    p-tert-butyltoluene 12.71
    methyl 4-tert-butylbenzoate 49.47
    morpholine 153.08
    tert-butylamine 17.19
    n-dodecanol 8.76
    dimethoxymethane 100.53
    ethylene carbonate 58.77
    cyrene 65.44
    2-ethoxyethyl acetate 74.18
    2-ethylhexyl acetate 43.95
    1,2,4-trichlorobenzene 79.28
    4-methylpyridine 117.89
    dibutyl ether 21.15
    2,6-dimethyl-4-heptanol 13.18
    DEF 85.74
    dimethyl isosorbide 104.71
    tetrachloroethylene 136.75
    eugenol 52.83
    triacetin 67.18
    span 80 49.61
    1,4-butanediol 17.4
    1,1-dichloroethane 126.88
    2-methyl-1-pentanol 47.74
    methyl formate 25.33
    2-methyl-1-butanol 46.58
    n-decane 1.55
    butyronitrile 36.12
    3,7-dimethyl-1-octanol 17.26
    1-chlorooctane 9.25
    1-chlorotetradecane 4.6
    n-nonane 1.19
    undecane 1.22
    tert-butylcyclohexane 2.75
    cyclooctane 1.22
    cyclopentanol 48.4
    tetrahydropyran 114.81
    tert-amyl methyl ether 39.15
    2,5,8-trioxanonane 120.17
    1-hexene 13.34
    2-isopropoxyethanol 63.0
    2,2,2-trifluoroethanol 23.8
    methyl butyrate 60.1

    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