Trimethylpsoralen

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  • Identifiers

    CAS number
    3902-71-4

    Molecular formula
    C14H12O3

    SMILES
    CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C

    Safety labels

    Corrosive
    Corrosive

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Sweet 48.7%
    Burnt 38.8%
    Roasted 38.6%
    Phenolic 37.85%
    Powdery 34.79%
    Nutty 33.28%
    Musty 30.75%
    Coumarinic 29.22%
    Caramellic 28.46%
    Animal 28.11%

     

    Flavor
    Bitter 78.34%
    Very strong 21.51%
    Indole 21.23%
    Soybean 21.23%
    Eugenol 20.93%
    Parsley 20.88%
    Flat 20.83%
    Shellfish 20.77%
    Bread crust 20.55%
    Cedarleaf 20.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.56 (neutral)

    Molecular weight
    228.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    475°C

    Melting point expt.

    • 234.5 °C

    Flash point

    • 190.28 ˚C est.

  • Synonyms

    • trioxsalen
    • 3902-71-4
    • Trioxysalen
    • Trimethylpsoralen
    • 4,5',8-Trimethylpsoralen
    • Trioxisaleno
    • Trioxysalene
    • 2',4,8-Trimethylpsoralen
    • Trioxysalenum
    • NSC71047
    • Tmp (psoralen)
    • 2,5,9-trimethylfuro[3,2-g]chromen-7-one
    • NSC 71047
    • DTXSID3023716
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 2,5,9-trimethyl-
    • Y6UY8OV51T
    • 2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyran-7-one
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,5,9-trimethyl-
    • 2,5,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one
    • DTXCID403716
    • CHEBI:28329
    • 6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone
    • Trioxisalenum
    • 2,5,9-trimethylfuro(3,2-g)chromen-7-one
    • 4,7,9-trimethyl-2H-furo(3,2-g)chromen-2-one
    • 4,7,9-trimethyl-2H-furo[3,2-g]chromen-2-one
    • trioxisalene
    • RefChem:58176
    • 2,5,9-Trimethyl-7H-furo(3,2-g)benzopyran-7-one
    • D05AD01
    • D05BA01
    • 223-459-0
    • Trisoralen
    • 2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one
    • NSC-71047
    • Elder 8011
    • 4,5',8-Trimethylpsoralene
    • 4,8,5'-Trimethylpsoralen
    • MFCD00005010
    • 2,5,9-Trimethylfuro[3,2-g]benzopyran-7-one
    • Trioxysalen [INN]
    • TRIOXSALIN
    • Trisoralen;Trioxysalen;TMP
    • NCGC00016643-01
    • CAS-3902-71-4
    • Trioxsalen [USAN]
    • Trioxysalene [INN-French]
    • Trioxysalenum [INN-Latin]
    • Trioxisaleno [INN-Spanish]
    • SR-01000812969
    • Trioxsalen [USAN:USP]
    • EINECS 223-459-0
    • 2,5,9-Trimethylpsoralen
    • 4,5,8-Trimethylpsoralen
    • UNII-Y6UY8OV51T
    • antipsoriatic
    • BRN 0221723
    • Trioxalen
    • Trixsalen
    • Trisoralen;
    • Dermetrix;
    • Levrison;
    • Tripsos;
    • Trimethylpsoralen;
    • Trisoralen (TN)
    • Trioxsalen (USP)
    • Prestwick_148
    • 7-Oxo-2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyron
    • Trioxsalen (Standard)
    • 4,8-Trimethylpsoralen
    • Spectrum_000169
    • 4,8-Trimethylpsoralene
    • TRIOXSALEN [MI]
    • 2',8-Trimethylpsoralen
    • Trioxysalen (JAN/INN)
    • 6-Hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid gamma-lactone
    • Prestwick0_000709
    • Prestwick1_000709
    • Prestwick2_000709
    • Prestwick3_000709
    • Spectrum2_001083
    • Spectrum3_001378
    • Spectrum4_000883
    • Spectrum5_001557
    • TRIOXYSALEN [JAN]
    • TRIOXSALEN [VANDF]
    • SCHEMBL1252
    • CHEMBL1475
    • TRIOXSALEN [USP-RS]
    • TRIOXYSALEN [MART.]
    • Oprea1_203343
    • BSPBio_000897
    • BSPBio_002936
    • KBioGR_001286
    • KBioSS_000649
    • TRIOXYSALEN [WHO-DD]
    • 5-19-04-00472 (Beilstein Handbook Reference)
    • MLS001173417
    • DivK1c_000380
    • SPECTRUM1500596
    • SPBio_001126
    • SPBio_002818
    • BPBio1_000987
    • MEGxm0_000462
    • orb1302760
    • SCHEMBL29432841
    • TRIOXSALEN [ORANGE BOOK]
    • ACon0_000603
    • ACon1_000251
    • HMS501C22
    • HY-B1157R
    • KBio1_000380
    • KBio2_000649
    • KBio2_003217
    • KBio2_005785
    • KBio3_002156
    • TRIOXSALEN [USP IMPURITY]
    • NINDS_000380
    • HMS1570M19
    • HMS1921I05
    • HMS2092A12
    • HMS2097M19
    • HMS2879M06
    • HMS3714M19
    • Pharmakon1600-01500596
    • 7H-Furo[3, 2,5,9-trimethyl-
    • HY-B1157
    • 3902-71-4

  • Applications

    Trimethylpsoralen is typically used as an intermediate in the synthesis of psoralen derivatives and as a research reagent in photochemical studies of photosensitization and nucleic acid interactions under UVA irradiation. In materials science, it is studied as a UVA-activated crosslinking agent for polymers, hydrogels, and coatings to induce covalent bond formation under irradiation. It also serves as a synthetic building block for the development of photoresponsive materials and biointerfaces in chemical and materials research. These applications are primarily pursued in laboratory and industrial R&D settings, with formulation and regulatory considerations guiding its use.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.91
    methanol 17.85
    isopropanol 14.94
    water 0.14
    ethyl acetate 54.64
    n-propanol 18.14
    acetone 71.24
    n-butanol 19.25
    acetonitrile 23.73
    DMF 201.32
    toluene 34.55
    isobutanol 18.13
    1,4-dioxane 143.65
    methyl acetate 66.83
    THF 246.12
    2-butanone 63.91
    n-pentanol 18.96
    sec-butanol 18.4
    n-hexane 2.68
    ethylene glycol 9.44
    NMP 187.38
    cyclohexane 2.45
    DMSO 99.26
    n-butyl acetate 54.06
    n-octanol 16.87
    chloroform 126.96
    n-propyl acetate 53.19
    acetic acid 33.13
    dichloromethane 138.68
    cyclohexanone 97.79
    propylene glycol 8.69
    isopropyl acetate 44.73
    DMAc 188.21
    2-ethoxyethanol 49.43
    isopentanol 24.68
    n-heptane 2.11
    ethyl formate 33.06
    1,2-dichloroethane 99.87
    n-hexanol 27.3
    2-methoxyethanol 71.58
    isobutyl acetate 47.47
    tetrachloromethane 15.38
    n-pentyl acetate 47.43
    transcutol 87.94
    n-heptanol 19.71
    ethylbenzene 24.32
    MIBK 48.19
    2-propoxyethanol 77.74
    tert-butanol 26.34
    MTBE 40.69
    2-butoxyethanol 46.21
    propionic acid 30.69
    o-xylene 25.56
    formic acid 15.41
    diethyl ether 38.58
    m-xylene 28.14
    p-xylene 35.77
    chlorobenzene 52.55
    dimethyl carbonate 65.41
    n-octane 1.77
    formamide 31.23
    cyclopentanone 155.46
    2-pentanone 54.11
    anisole 62.17
    cyclopentyl methyl ether 91.69
    gamma-butyrolactone 174.51
    1-methoxy-2-propanol 56.09
    pyridine 93.27
    3-pentanone 51.86
    furfural 132.77
    n-dodecane 2.01
    diethylene glycol 68.67
    diisopropyl ether 16.7
    tert-amyl alcohol 28.96
    acetylacetone 93.42
    n-hexadecane 2.38
    acetophenone 62.25
    methyl propionate 61.75
    isopentyl acetate 59.6
    trichloroethylene 190.35
    n-nonanol 17.54
    cyclohexanol 29.03
    benzyl alcohol 43.0
    2-ethylhexanol 23.56
    isooctanol 19.83
    dipropyl ether 26.89
    1,2-dichlorobenzene 58.11
    ethyl lactate 33.82
    propylene carbonate 91.83
    n-methylformamide 54.16
    2-pentanol 15.82
    n-pentane 1.61
    1-propoxy-2-propanol 48.39
    1-methoxy-2-propyl acetate 74.76
    2-(2-methoxypropoxy) propanol 50.14
    mesitylene 17.97
    ε-caprolactone 93.85
    p-cymene 17.99
    epichlorohydrin 221.34
    1,1,1-trichloroethane 72.96
    2-aminoethanol 14.84
    morpholine-4-carbaldehyde 188.9
    sulfolane 199.24
    2,2,4-trimethylpentane 2.82
    2-methyltetrahydrofuran 116.12
    n-hexyl acetate 55.2
    isooctane 2.04
    2-(2-butoxyethoxy)ethanol 53.81
    sec-butyl acetate 41.58
    tert-butyl acetate 59.42
    decalin 5.02
    glycerin 23.56
    diglyme 107.15
    acrylic acid 33.88
    isopropyl myristate 24.8
    n-butyric acid 38.06
    acetyl acetate 46.93
    di(2-ethylhexyl) phthalate 31.89
    ethyl propionate 52.49
    nitromethane 88.19
    1,2-diethoxyethane 47.36
    benzonitrile 50.24
    trioctyl phosphate 21.56
    1-bromopropane 38.83
    gamma-valerolactone 188.21
    n-decanol 13.97
    triethyl phosphate 34.25
    4-methyl-2-pentanol 16.18
    propionitrile 27.82
    vinylene carbonate 90.34
    1,1,2-trichlorotrifluoroethane 100.95
    DMS 82.83
    cumene 20.31
    2-octanol 16.58
    2-hexanone 52.94
    octyl acetate 30.92
    limonene 21.13
    1,2-dimethoxyethane 109.62
    ethyl orthosilicate 32.93
    tributyl phosphate 26.1
    diacetone alcohol 61.32
    N,N-dimethylaniline 46.37
    acrylonitrile 42.38
    aniline 44.66
    1,3-propanediol 24.71
    bromobenzene 55.26
    dibromomethane 74.46
    1,1,2,2-tetrachloroethane 130.73
    2-methyl-cyclohexyl acetate 46.44
    tetrabutyl urea 33.92
    diisobutyl methanol 16.52
    2-phenylethanol 51.86
    styrene 27.06
    dioctyl adipate 33.84
    dimethyl sulfate 113.36
    ethyl butyrate 39.95
    methyl lactate 39.56
    butyl lactate 35.99
    diethyl carbonate 33.73
    propanediol butyl ether 32.43
    triethyl orthoformate 37.1
    p-tert-butyltoluene 17.4
    methyl 4-tert-butylbenzoate 59.54
    morpholine 120.92
    tert-butylamine 15.4
    n-dodecanol 11.34
    dimethoxymethane 126.33
    ethylene carbonate 74.14
    cyrene 69.57
    2-ethoxyethyl acetate 70.82
    2-ethylhexyl acetate 51.67
    1,2,4-trichlorobenzene 72.23
    4-methylpyridine 95.81
    dibutyl ether 23.02
    2,6-dimethyl-4-heptanol 16.52
    DEF 83.04
    dimethyl isosorbide 94.61
    tetrachloroethylene 83.16
    eugenol 63.05
    triacetin 54.68
    span 80 38.13
    1,4-butanediol 14.04
    1,1-dichloroethane 65.39
    2-methyl-1-pentanol 26.37
    methyl formate 55.79
    2-methyl-1-butanol 23.92
    n-decane 2.91
    butyronitrile 27.54
    3,7-dimethyl-1-octanol 18.84
    1-chlorooctane 13.84
    1-chlorotetradecane 7.25
    n-nonane 2.36
    undecane 2.41
    tert-butylcyclohexane 5.23
    cyclooctane 1.38
    cyclopentanol 35.57
    tetrahydropyran 81.05
    tert-amyl methyl ether 39.83
    2,5,8-trioxanonane 74.59
    1-hexene 12.8
    2-isopropoxyethanol 43.42
    2,2,2-trifluoroethanol 30.32
    methyl butyrate 60.62

    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