Methoxsalen

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    298-81-7

    Molecular formula
    C12H8O4

    SMILES
    COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 65.06%
    Fruity 52.71%
    Caramellic 40.65%
    Powdery 36.69%
    Vanilla 36.68%
    Berry 34.8%
    Burnt 34.64%
    Coumarinic 32.51%
    Creamy 31.23%
    Floral 29.81%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    5.16 (weak acid)

    Molecular weight
    216.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    382°C

    Melting point expt.

    • 298 °F (NTP, 1992)
    • 148 °C

    Flash point est.
    183.41 ˚C

    Solubility expt.

    • less than 1 mg/mL at 59 °F (NTP, 1992)
    • 47.6 mg/L (at 30 °C)
    • In water, 47.6 mg/L at 30 °C
    • In water, 23 ug/mL
    • Practically insoluble in cold water; sparingly soluble in boiling water
    • Freely soluble in chloroform; sparingly soluble in liquid petrolatum, ether; soluble in boiling alcohol, acetone, acetic acid, vegetable fixed oils, propylene glycol, benzene
    • Slightly soluble in alcohol
    • 1.64e-01 g/L

  • Synonyms

    • methoxsalen
    • 8-Methoxypsoralen
    • 298-81-7
    • XANTHOTOXIN
    • Meladinine
    • Oxypsoralen
    • Oxsoralen
    • Xanthotoxine
    • Ammoidin
    • Puvalen
    • 8-MOP
    • 9-Methoxy-7H-furo[3,2-g]chromen-7-one
    • Meladinin
    • Meloxine
    • Uvadex
    • Meladoxen
    • Ammodin
    • 8-Methoxypsoralene
    • Methoxa-Dome
    • New-Meladinin
    • Zanthotoxin
    • Puvamet
    • Oxsoralen-ultra
    • 9-Methoxypsoralen
    • Geroxalen
    • Methoxalen
    • Oxsoralen lotion
    • Psoralon-MOP
    • 8-Methoxyfuranocoumarin
    • Proralone-mop
    • 8-MP
    • O-methylxanthotoxol
    • Vitpso
    • Ultra Mop
    • 9-methoxyfuro[3,2-g]chromen-7-one
    • 8-Methoxy-2',3',6,7-furocoumarin
    • 9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one
    • Methoxsalene
    • Metoxalen
    • Metoxaleno
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-
    • NCI-C55903
    • 8-methoxsalen
    • 8-Methoxy-4',5',6,7-furocoumarin
    • 7-Furocoumarin
    • Methoxy-8-psoralen
    • NSC45923
    • 6-Hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone
    • NSC 45923
    • 8-Methoxy-4',5':6,7-furocoumarin
    • CCRIS 2083
    • HSDB 2505
    • UNII-U4VJ29L7BQ
    • 8-Methoxy-(furano-3'.2':6.7-coumarin)
    • 8-Methoxy-[furano-3'.2':6.7-coumarin]
    • EINECS 206-066-9
    • U4VJ29L7BQ
    • 8-methoxy psoralen
    • MFCD00005009
    • NSC-45923
    • 9-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one
    • BRN 0196453
    • DTXSID8020830
    • 7H-Furo(3,2-G)(1)benzopyran-7-one, 9-methoxy-
    • CHEBI:18358
    • Methoxsalen (Oxsoralen)
    • 9-Methoxy-7H-furo(3,2-g)benzopyran-7-one
    • SM-88 COMPONENT METHOXSALEN
    • 9-Methoxyfuro(3,2-g)chromen-7-one
    • 5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, delta-lactone
    • CHEMBL416
    • Oxsoralen Ultra
    • DTXCID40830
    • Methoxsalen [USP:BAN:JAN]
    • 8-Methoxy-6,7-furanocoumarin
    • 9-(methyloxy)-7H-furo[3,2-g]chromen-7-one
    • Psoralen-mop
    • 5-19-06-00015 (Beilstein Handbook Reference)
    • 9-METHOXY-2H-FURO[3,2-G]CHROMEN-2-ONE
    • Meladinin (VAN)
    • NCGC00016418-07
    • CAS-298-81-7
    • Methoxaten
    • Oxoralen
    • METHOXSALEN (IARC)
    • METHOXSALEN [IARC]
    • 8 Methoxypsoralen
    • METHOXSALEN (MART.)
    • METHOXSALEN [MART.]
    • METHOXSALEN (USP-RS)
    • METHOXSALEN [USP-RS]
    • Methoxsalen (USP:BAN:JAN)
    • 1246819-63-5
    • Deltapsoralen
    • Dltasoralen
    • METHOXSALEN (USP MONOGRAPH)
    • METHOXSALEN [USP MONOGRAPH]
    • Methoxsalen, 8-
    • SMR000071170
    • 9-methoxy-7H-furo(3,2-g)chromen-7-one
    • 8-Methoxypsoralen with ultraviolet A therapy
    • OXSORALEN (TN)
    • SR-01000629727
    • Methoxsalen plus ultraviolet radiation
    • methoxypsoralen
    • Mopsoralen
    • Puvasoralen
    • Oxoralen-Ultra
    • 9-Methoxyfuro[3,2-g][1]benzopyran-7-one
    • Prestwick_661
    • 9-methoxyfurano[3,2-g]chromen-2-one
    • Methoxsalen (Standard)
    • Spectrum_001023
    • ST041029
    • 8-Methoxy(furano-3'.2':6.7-coumarin)
    • METHOXSALEN [MI]
    • Prestwick0_000479
    • Prestwick1_000479
    • Prestwick2_000479
    • Prestwick3_000479
    • Spectrum2_001052
    • Spectrum3_000499
    • Spectrum4_000052
    • Spectrum5_001891
    • METHOXSALEN [JAN]
    • UVADEX (TN)
    • Xanthotoxin (Methoxsalen)
    • X0009

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.32
    methanol 22.92
    isopropanol 12.39
    water 0.32
    ethyl acetate 45.77
    n-propanol 13.42
    acetone 81.73
    n-butanol 12.29
    acetonitrile 39.63
    DMF 185.3
    toluene 21.65
    isobutanol 11.88
    1,4-dioxane 64.3
    methyl acetate 57.78
    THF 98.65
    2-butanone 58.52
    n-pentanol 15.28
    sec-butanol 13.3
    n-hexane 1.45
    ethylene glycol 19.68
    NMP 159.12
    cyclohexane 3.35
    DMSO 234.99
    n-butyl acetate 45.1
    n-octanol 20.6
    chloroform 62.63
    n-propyl acetate 47.47
    acetic acid 34.6
    dichloromethane 127.45
    cyclohexanone 81.3
    propylene glycol 7.5
    isopropyl acetate 29.65
    DMAc 154.08
    2-ethoxyethanol 52.97
    isopentanol 14.97
    n-heptane 3.72
    ethyl formate 43.75
    1,2-dichloroethane 103.97
    n-hexanol 21.88
    2-methoxyethanol 65.87
    isobutyl acetate 27.16
    tetrachloromethane 11.57
    n-pentyl acetate 41.36
    transcutol 86.94
    n-heptanol 20.19
    ethylbenzene 19.73
    MIBK 29.05
    2-propoxyethanol 55.25
    tert-butanol 18.54
    MTBE 17.07
    2-butoxyethanol 44.22
    propionic acid 27.49
    o-xylene 22.48
    formic acid 24.35
    diethyl ether 23.31
    m-xylene 19.89
    p-xylene 28.73
    chlorobenzene 39.73
    dimethyl carbonate 53.12
    n-octane 2.71
    formamide 67.02
    cyclopentanone 109.65
    2-pentanone 40.68
    anisole 40.34
    cyclopentyl methyl ether 39.3
    gamma-butyrolactone 132.86
    1-methoxy-2-propanol 39.46
    pyridine 86.38
    3-pentanone 40.84
    furfural 138.94
    n-dodecane 2.95
    diethylene glycol 61.75
    diisopropyl ether 9.03
    tert-amyl alcohol 18.33
    acetylacetone 67.25
    n-hexadecane 3.36
    acetophenone 59.94
    methyl propionate 53.19
    isopentyl acetate 37.96
    trichloroethylene 146.96
    n-nonanol 19.83
    cyclohexanol 20.36
    benzyl alcohol 41.07
    2-ethylhexanol 20.83
    isooctanol 18.24
    dipropyl ether 22.6
    1,2-dichlorobenzene 45.74
    ethyl lactate 34.08
    propylene carbonate 70.78
    n-methylformamide 79.28
    2-pentanol 10.5
    n-pentane 1.55
    1-propoxy-2-propanol 39.34
    1-methoxy-2-propyl acetate 50.48
    2-(2-methoxypropoxy) propanol 44.76
    mesitylene 13.03
    ε-caprolactone 77.77
    p-cymene 19.27
    epichlorohydrin 142.4
    1,1,1-trichloroethane 37.86
    2-aminoethanol 16.74
    morpholine-4-carbaldehyde 135.39
    sulfolane 173.97
    2,2,4-trimethylpentane 1.59
    2-methyltetrahydrofuran 53.3
    n-hexyl acetate 43.13
    isooctane 1.12
    2-(2-butoxyethoxy)ethanol 49.04
    sec-butyl acetate 27.54
    tert-butyl acetate 29.97
    decalin 3.53
    glycerin 22.85
    diglyme 105.68
    acrylic acid 35.46
    isopropyl myristate 20.03
    n-butyric acid 27.94
    acetyl acetate 33.69
    di(2-ethylhexyl) phthalate 23.93
    ethyl propionate 40.96
    nitromethane 102.5
    1,2-diethoxyethane 40.22
    benzonitrile 53.61
    trioctyl phosphate 19.72
    1-bromopropane 32.21
    gamma-valerolactone 129.49
    n-decanol 16.35
    triethyl phosphate 29.26
    4-methyl-2-pentanol 9.5
    propionitrile 32.42
    vinylene carbonate 71.85
    1,1,2-trichlorotrifluoroethane 88.64
    DMS 55.3
    cumene 16.07
    2-octanol 16.48
    2-hexanone 43.85
    octyl acetate 26.47
    limonene 21.77
    1,2-dimethoxyethane 106.8
    ethyl orthosilicate 24.41
    tributyl phosphate 21.85
    diacetone alcohol 41.73
    N,N-dimethylaniline 36.64
    acrylonitrile 60.52
    aniline 31.1
    1,3-propanediol 21.78
    bromobenzene 40.47
    dibromomethane 68.1
    1,1,2,2-tetrachloroethane 94.08
    2-methyl-cyclohexyl acetate 35.08
    tetrabutyl urea 31.69
    diisobutyl methanol 13.31
    2-phenylethanol 42.74
    styrene 21.89
    dioctyl adipate 29.88
    dimethyl sulfate 95.47
    ethyl butyrate 37.4
    methyl lactate 39.17
    butyl lactate 33.96
    diethyl carbonate 30.64
    propanediol butyl ether 34.08
    triethyl orthoformate 28.87
    p-tert-butyltoluene 15.84
    methyl 4-tert-butylbenzoate 50.25
    morpholine 60.73
    tert-butylamine 10.62
    n-dodecanol 13.49
    dimethoxymethane 90.04
    ethylene carbonate 57.61
    cyrene 58.1
    2-ethoxyethyl acetate 55.4
    2-ethylhexyl acetate 34.12
    1,2,4-trichlorobenzene 53.13
    4-methylpyridine 70.58
    dibutyl ether 20.61
    2,6-dimethyl-4-heptanol 13.31
    DEF 71.25
    dimethyl isosorbide 74.09
    tetrachloroethylene 78.29
    eugenol 52.62
    triacetin 48.94
    span 80 31.08
    1,4-butanediol 16.12
    1,1-dichloroethane 46.43
    2-methyl-1-pentanol 17.93
    methyl formate 84.55
    2-methyl-1-butanol 13.9
    n-decane 4.38
    butyronitrile 25.73
    3,7-dimethyl-1-octanol 17.76
    1-chlorooctane 16.1
    1-chlorotetradecane 8.08
    n-nonane 3.83
    undecane 3.56
    tert-butylcyclohexane 2.69
    cyclooctane 1.79
    cyclopentanol 24.82
    tetrahydropyran 40.3
    tert-amyl methyl ether 19.2
    2,5,8-trioxanonane 72.22
    1-hexene 7.51
    2-isopropoxyethanol 39.74
    2,2,2-trifluoroethanol 29.26
    methyl butyrate 53.43

    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
Parsley leaf (Germany), 1b (smooth leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.7%
Parsley leaf (Germany), 1a (curly leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.35%