Hypericin

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  • Identifiers

    CAS number
    548-04-9

    Molecular formula
    C30H16O8

    SMILES
    CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 48.86%
    Odorless 45.64%
    Burnt 28.95%
    Dry 24.55%
    Woody 23.33%
    Medicinal 21.94%
    Spicy 21.28%
    Smoky 20.35%
    Animal 18.94%
    Fruity 18.28%

     

    Flavor
    Bitter 96.13%
    Odorless 25.81%
    Bland 19.59%
    Sweet-like 18.97%
    Very strong 18.69%
    Nitrile 18.5%
    Indole 18.41%
    Cedarleaf 18.37%
    Rotten 18.25%
    Parsley 17.34%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    7.72 (neutral)

    Molecular weight
    504.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4235°C

    Flash point

    • 393.01 ˚C est.

  • Synonyms

    • hypericin
    • 548-04-9
    • Hypericum red
    • hypericine
    • Cyclosan
    • hipericina
    • Mycoporphyrin
    • Hyperizin
    • C30H16O8
    • 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione
    • hipericin
    • Cyclo-Werol
    • VIMRxyn
    • Hypericin [USAN]
    • SGX301
    • Hypericin (SGX301)
    • NSC407313
    • Hypericin & Visible light
    • NSC-407313
    • CHEMBL286494
    • 4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethylnaphthodianthrone
    • SGX-301
    • 7V2F1075HD
    • Hypericin (USAN)
    • MFCD00016683
    • NSC622946
    • Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-
    • 9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione
    • hexahydroxy(dimethyl)[?]dione
    • 1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione
    • 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro(1,10,9,8-opqra)perylene-7,14-dione
    • Phenanthro(1,10,9,8-opqra)perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-
    • 1372719-41-9
    • 5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione
    • EINECS 208-941-0
    • NSC 407313
    • NSC 622946
    • Hypericina
    • UNII-7V2F1075HD
    • Cyclo werro
    • CCRIS 8166
    • hypericin [INN]
    • (component of) Hypericum spp (st. John's wort)
    • Hypericum perforatum
    • BiomolKI_000032
    • 4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethyl-mesonapthtodianthron
    • BiomolKI2_000040
    • HYPERICIN [WHO-DD]
    • SCHEMBL3182
    • BIDD:PXR0084
    • BMK1-D8
    • CHEBI:5835
    • SCHEMBL10262695
    • SCHEMBL29351592
    • SCHEMBL29370145
    • DTXSID40203270
    • YDOIFHVUBCIUHF-UHFFFAOYSA-N
    • Hypericin - CAS 548-04-9
    • Hypericin from Hypericum perforatum
    • HY-N0453
    • BDBM50060874
    • CCG-36081
    • EX-A15596
    • HB3934
    • HSCI1_000202
    • LMPK13040001
    • WHO 11835
    • AKOS015895658
    • AC-6048
    • CS-5687
    • EBC-157230
    • FH01456
    • NSC-622946
    • NCGC00162454-01
    • NCGC00163378-01
    • NCGC00163378-02
    • AS-74733
    • NCI60_003879
    • NCI60_006799
    • NS00001496
    • C07606
    • D12433
    • M01850
    • 548H049
    • SR-05000002344
    • Hypericin from Hypericum perforatum, ~95% (HPLC)
    • Hypericin, primary pharmaceutical reference standard
    • SR-05000002344-2
    • BRD-K29673530-001-03-9
    • BRD-K29673530-001-05-4
    • Z1736866019
    • Hypericin is known as an anthroquinone derivative found in St. John's Wort.
    • 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9CI
    • 1,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro [1,10,9,8-opqra]perylene-7,14-dione P-conformer
    • 5,7,11,18,22,24-HEXAHYDROXY-13,16-DIMETHYLOCTACYCLO[13.11.1.1(2),(1)?.0(3),?.0?,(2)?.0(1)?,(2)?.0(2)(1),(2)?.0(1)?,(2)?]OCTACOSA-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-TRIDECAENE-9,20-DIONE
    • 9,11,13,16,18,20-hexahydroxy-5,24-dimethyl-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione
    • InChI=1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H
    • Phenanthro[1,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer
    • rac-(3aM,10aM)-1,3,4,6,8,13-hexahydroxy-10,11- dimethylphenanthro[1,10,9,8-opqra]perylene-7,14- dione
    • 548-04-9

  • Applications

    Hypericin (CAS 548-04-9) is a natural pigment (naphthodianthrone) with several industrial applications: as a colorant for textiles, paper, printing inks, and in specialty coatings and plastics; it is studied and applied as a light-activated photosensitizer for photodynamic therapy research and related antimicrobial surface treatments; it serves as a fluorescent dye or imaging reagent used in laboratory assays and fluorescence-based analyses; and it is being explored as a functional additive in specialty polymers and coatings to impart light-responsive color or properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.49
    methanol 0.66
    isopropanol 0.26
    water 0.0
    ethyl acetate 0.42
    n-propanol 0.59
    acetone 0.19
    n-butanol 0.38
    acetonitrile 0.12
    DMF 7.87
    toluene 0.04
    isobutanol 0.24
    1,4-dioxane 0.7
    methyl acetate 0.52
    THF 2.56
    2-butanone 0.77
    n-pentanol 0.2
    sec-butanol 0.39
    n-hexane 0.0
    ethylene glycol 0.71
    NMP 12.5
    cyclohexane 0.0
    DMSO 6.95
    n-butyl acetate 0.71
    n-octanol 0.17
    chloroform 0.16
    n-propyl acetate 0.37
    acetic acid 0.81
    dichloromethane 0.15
    cyclohexanone 0.92
    propylene glycol 1.16
    isopropyl acetate 0.26
    DMAc 9.65
    2-ethoxyethanol 1.79
    isopentanol 0.2
    n-heptane 0.01
    ethyl formate 0.47
    1,2-dichloroethane 0.14
    n-hexanol 0.22
    2-methoxyethanol 5.37
    isobutyl acetate 0.14
    tetrachloromethane 0.02
    n-pentyl acetate 0.6
    transcutol 2.52
    n-heptanol 0.26
    ethylbenzene 0.04
    MIBK 0.17
    2-propoxyethanol 3.58
    tert-butanol 0.16
    MTBE 0.11
    2-butoxyethanol 2.03
    propionic acid 1.25
    o-xylene 0.04
    formic acid 1.3
    diethyl ether 0.16
    m-xylene 0.03
    p-xylene 0.03
    chlorobenzene 0.04
    dimethyl carbonate 1.02
    n-octane 0.0
    formamide 2.18
    cyclopentanone 2.18
    2-pentanone 0.42
    anisole 0.18
    cyclopentyl methyl ether 0.42
    gamma-butyrolactone 3.75
    1-methoxy-2-propanol 4.31
    pyridine 0.95
    3-pentanone 0.36
    furfural 2.65
    n-dodecane 0.0
    diethylene glycol 3.08
    diisopropyl ether 0.02
    tert-amyl alcohol 0.3
    acetylacetone 0.43
    n-hexadecane 0.0
    acetophenone 0.39
    methyl propionate 1.1
    isopentyl acetate 0.47
    trichloroethylene 0.4
    n-nonanol 0.2
    cyclohexanol 0.23
    benzyl alcohol 0.32
    2-ethylhexanol 0.15
    isooctanol 0.17
    dipropyl ether 0.28
    1,2-dichlorobenzene 0.05
    ethyl lactate 1.03
    propylene carbonate 1.21
    n-methylformamide 3.26
    2-pentanol 0.19
    n-pentane 0.0
    1-propoxy-2-propanol 2.65
    1-methoxy-2-propyl acetate 1.94
    2-(2-methoxypropoxy) propanol 1.7
    mesitylene 0.01
    ε-caprolactone 1.77
    p-cymene 0.04
    epichlorohydrin 2.31
    1,1,1-trichloroethane 0.04
    2-aminoethanol 1.29
    morpholine-4-carbaldehyde 8.99
    sulfolane 9.42
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.68
    n-hexyl acetate 0.53
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.83
    sec-butyl acetate 0.21
    tert-butyl acetate 0.25
    decalin 0.0
    glycerin 4.11
    diglyme 3.23
    acrylic acid 1.68
    isopropyl myristate 0.17
    n-butyric acid 0.99
    acetyl acetate 0.19
    di(2-ethylhexyl) phthalate 0.35
    ethyl propionate 0.48
    nitromethane 1.76
    1,2-diethoxyethane 0.53
    benzonitrile 0.18
    trioctyl phosphate 0.3
    1-bromopropane 0.08
    gamma-valerolactone 6.72
    n-decanol 0.12
    triethyl phosphate 0.48
    4-methyl-2-pentanol 0.08
    propionitrile 0.27
    vinylene carbonate 1.17
    1,1,2-trichlorotrifluoroethane 5.61
    DMS 0.89
    cumene 0.03
    2-octanol 0.14
    2-hexanone 0.31
    octyl acetate 0.3
    limonene 0.06
    1,2-dimethoxyethane 2.04
    ethyl orthosilicate 0.37
    tributyl phosphate 0.31
    diacetone alcohol 1.07
    N,N-dimethylaniline 0.2
    acrylonitrile 0.65
    aniline 0.23
    1,3-propanediol 1.5
    bromobenzene 0.03
    dibromomethane 0.07
    1,1,2,2-tetrachloroethane 0.43
    2-methyl-cyclohexyl acetate 0.44
    tetrabutyl urea 0.64
    diisobutyl methanol 0.07
    2-phenylethanol 0.43
    styrene 0.03
    dioctyl adipate 0.41
    dimethyl sulfate 3.08
    ethyl butyrate 0.51
    methyl lactate 3.03
    butyl lactate 1.39
    diethyl carbonate 0.38
    propanediol butyl ether 1.59
    triethyl orthoformate 0.62
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 0.94
    morpholine 2.29
    tert-butylamine 0.05
    n-dodecanol 0.08
    dimethoxymethane 2.49
    ethylene carbonate 0.8
    cyrene 2.66
    2-ethoxyethyl acetate 1.14
    2-ethylhexyl acetate 0.4
    1,2,4-trichlorobenzene 0.12
    4-methylpyridine 0.5
    dibutyl ether 0.14
    2,6-dimethyl-4-heptanol 0.07
    DEF 1.85
    dimethyl isosorbide 2.94
    tetrachloroethylene 0.24
    eugenol 1.21
    triacetin 1.02
    span 80 1.52
    1,4-butanediol 0.39
    1,1-dichloroethane 0.05
    2-methyl-1-pentanol 0.15
    methyl formate 1.35
    2-methyl-1-butanol 0.31
    n-decane 0.01
    butyronitrile 0.2
    3,7-dimethyl-1-octanol 0.12
    1-chlorooctane 0.04
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.46
    tetrahydropyran 0.37
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 2.16
    1-hexene 0.02
    2-isopropoxyethanol 0.84
    2,2,2-trifluoroethanol 0.56
    methyl butyrate 0.63

    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