Methylcoumarin (mixed isomers)

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  • Identifiers

    CAS number
    1333-47-7

    Molecular formula
    C10H8O2

    SMILES
    CC1=CC2=CC=CC=C2OC1=O

    Retention indicies (RI)

    • DB5: 1512.0
    • Carbowax: 2558.0

  • Odor profile

    Sweet 88.02%
    Coumarinic 60.71%
    Powdery 46.45%
    Hay 43.08%
    Coconut 43.03%
    Phenolic 42.5%
    Almond 41.65%
    Vanilla 39.35%
    Tobacco 39.2%
    Nutty 39.18%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    5.09 (weak acid)

    Molecular weight
    160.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    329°C

    Flash point est.
    116.76 ˚C

  • Synonyms

    • 3-Methylcoumarin
    • 2445-82-1
    • 3-METHYL-CHROMEN-2-ONE
    • Methyl-2-benzopyrone
    • 3-Methyl-2H-chromen-2-one
    • 3-methylchromen-2-one
    • COUMARIN, 3-METHYL-
    • 2H-1-Benzopyran-2-one, 3-methyl-
    • 1333-47-7
    • 3-Methyl-2H-1-benzopyran-2-one
    • methylcoumarin
    • 2H-1-Benzopyran-2-one, methyl-
    • EINECS 215-592-8
    • 5HV5045SSF
    • 9PCU0P29Z3
    • NSC-65664
    • EINECS 219-498-8
    • NSC 65664
    • BRN 0122776
    • UNII-5HV5045SSF
    • UNII-9PCU0P29Z3
    • 3-Methylcumarin
    • NSC65664
    • MFCD00059758
    • METHYLCOUMARINS
    • METHYLCOUMARIN, 3-
    • NCIOpen2_000275
    • SCHEMBL30023
    • 5-17-10-00165 (Beilstein Handbook Reference)
    • methyl-2h-1-benzopyran-2-one
    • 3-Methyl-2H-chromen-2-one #
    • DTXSID10870978
    • DTXCID001516387
    • DTXSID201031385
    • AKOS006271530
    • SY308503
    • NS00047711
    • F72673
    • 10.14272/VIIIJFZJKFXOGG-UHFFFAOYSA-N.1
    • doi:10.14272/VIIIJFZJKFXOGG-UHFFFAOYSA-N.1
    • Q27272861

  • Applications

    Methylcoumarin (mixed isomers), CAS 1333-47-7, is used as a fragrance ingredient in fine fragrances and personal care for warm, sweet tonka/vanilla nuances; as a fluorescent probe and optical standard in analytical research, instrument calibration, and fluid tracing due to its UV–visible absorption/emission; as an intermediate building block to access coumarin derivatives for pharma/agro discovery, luminophores, and photosensitizers; in UV-absorbing and color-stabilizing packages for coatings, inks, and polymers; and in education for spectroscopy, sensor development, and photochemical screening, with appropriate grade selection, IFRA/REACH compliance, and human–environmental safety assessment.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 106.23
    methanol 111.14
    isopropanol 81.1
    water 1.15
    ethyl acetate 218.62
    n-propanol 86.13
    acetone 370.94
    n-butanol 81.0
    acetonitrile 209.59
    DMF 675.18
    toluene 198.51
    isobutanol 72.21
    1,4-dioxane 318.82
    methyl acetate 262.35
    THF 306.06
    2-butanone 303.03
    n-pentanol 83.01
    sec-butanol 84.91
    n-hexane 15.78
    ethylene glycol 25.87
    NMP 309.46
    cyclohexane 16.6
    DMSO 295.93
    n-butyl acetate 239.13
    n-octanol 115.51
    chloroform 433.07
    n-propyl acetate 201.11
    acetic acid 121.04
    dichloromethane 732.3
    cyclohexanone 286.49
    propylene glycol 19.53
    isopropyl acetate 128.93
    DMAc 452.58
    2-ethoxyethanol 154.43
    isopentanol 84.13
    n-heptane 28.06
    ethyl formate 221.4
    1,2-dichloroethane 447.01
    n-hexanol 108.08
    2-methoxyethanol 192.63
    isobutyl acetate 113.81
    tetrachloromethane 62.3
    n-pentyl acetate 181.11
    transcutol 389.42
    n-heptanol 95.83
    ethylbenzene 136.25
    MIBK 133.13
    2-propoxyethanol 172.27
    tert-butanol 106.9
    MTBE 121.4
    2-butoxyethanol 160.27
    propionic acid 102.73
    o-xylene 153.96
    formic acid 41.03
    diethyl ether 146.21
    m-xylene 150.16
    p-xylene 183.76
    chlorobenzene 188.73
    dimethyl carbonate 121.63
    n-octane 20.95
    formamide 135.22
    cyclopentanone 342.97
    2-pentanone 215.74
    anisole 203.83
    cyclopentyl methyl ether 142.24
    gamma-butyrolactone 371.42
    1-methoxy-2-propanol 135.39
    pyridine 369.27
    3-pentanone 182.32
    furfural 384.67
    n-dodecane 18.92
    diethylene glycol 104.8
    diisopropyl ether 51.22
    tert-amyl alcohol 104.92
    acetylacetone 257.7
    n-hexadecane 21.64
    acetophenone 231.48
    methyl propionate 193.78
    isopentyl acetate 187.93
    trichloroethylene 702.78
    n-nonanol 102.4
    cyclohexanol 73.21
    benzyl alcohol 144.03
    2-ethylhexanol 93.19
    isooctanol 79.78
    dipropyl ether 125.95
    1,2-dichlorobenzene 191.58
    ethyl lactate 74.37
    propylene carbonate 201.27
    n-methylformamide 273.2
    2-pentanol 63.14
    n-pentane 15.42
    1-propoxy-2-propanol 132.99
    1-methoxy-2-propyl acetate 163.82
    2-(2-methoxypropoxy) propanol 143.87
    mesitylene 87.51
    ε-caprolactone 249.67
    p-cymene 94.88
    epichlorohydrin 459.89
    1,1,1-trichloroethane 243.73
    2-aminoethanol 42.55
    morpholine-4-carbaldehyde 357.22
    sulfolane 305.05
    2,2,4-trimethylpentane 11.9
    2-methyltetrahydrofuran 218.27
    n-hexyl acetate 228.52
    isooctane 10.12
    2-(2-butoxyethoxy)ethanol 187.89
    sec-butyl acetate 114.92
    tert-butyl acetate 126.46
    decalin 19.14
    glycerin 33.86
    diglyme 421.53
    acrylic acid 98.26
    isopropyl myristate 90.02
    n-butyric acid 121.71
    acetyl acetate 131.11
    di(2-ethylhexyl) phthalate 74.97
    ethyl propionate 164.09
    nitromethane 341.14
    1,2-diethoxyethane 232.83
    benzonitrile 233.91
    trioctyl phosphate 59.59
    1-bromopropane 187.22
    gamma-valerolactone 381.83
    n-decanol 80.57
    triethyl phosphate 75.38
    4-methyl-2-pentanol 49.18
    propionitrile 173.04
    vinylene carbonate 238.18
    1,1,2-trichlorotrifluoroethane 179.0
    DMS 163.58
    cumene 93.73
    2-octanol 83.19
    2-hexanone 206.73
    octyl acetate 121.07
    limonene 100.27
    1,2-dimethoxyethane 397.7
    ethyl orthosilicate 70.43
    tributyl phosphate 71.31
    diacetone alcohol 134.96
    N,N-dimethylaniline 162.72
    acrylonitrile 262.9
    aniline 135.68
    1,3-propanediol 72.09
    bromobenzene 206.96
    dibromomethane 393.73
    1,1,2,2-tetrachloroethane 408.25
    2-methyl-cyclohexyl acetate 118.26
    tetrabutyl urea 107.93
    diisobutyl methanol 62.0
    2-phenylethanol 148.75
    styrene 150.69
    dioctyl adipate 117.92
    dimethyl sulfate 151.82
    ethyl butyrate 176.24
    methyl lactate 66.99
    butyl lactate 100.18
    diethyl carbonate 125.19
    propanediol butyl ether 112.24
    triethyl orthoformate 97.72
    p-tert-butyltoluene 80.85
    methyl 4-tert-butylbenzoate 167.46
    morpholine 243.0
    tert-butylamine 70.73
    n-dodecanol 64.48
    dimethoxymethane 306.43
    ethylene carbonate 185.9
    cyrene 123.06
    2-ethoxyethyl acetate 227.27
    2-ethylhexyl acetate 153.28
    1,2,4-trichlorobenzene 195.54
    4-methylpyridine 359.99
    dibutyl ether 147.59
    2,6-dimethyl-4-heptanol 62.0
    DEF 297.03
    dimethyl isosorbide 225.52
    tetrachloroethylene 307.05
    eugenol 170.23
    triacetin 169.63
    span 80 105.46
    1,4-butanediol 40.63
    1,1-dichloroethane 313.77
    2-methyl-1-pentanol 91.47
    methyl formate 255.73
    2-methyl-1-butanol 80.58
    n-decane 29.66
    butyronitrile 169.34
    3,7-dimethyl-1-octanol 94.16
    1-chlorooctane 101.39
    1-chlorotetradecane 43.82
    n-nonane 28.35
    undecane 23.28
    tert-butylcyclohexane 19.29
    cyclooctane 9.26
    cyclopentanol 80.34
    tetrahydropyran 185.69
    tert-amyl methyl ether 111.22
    2,5,8-trioxanonane 247.96
    1-hexene 66.21
    2-isopropoxyethanol 121.09
    2,2,2-trifluoroethanol 59.49
    methyl butyrate 233.94

    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
Anthoxanthum odoratum (Italy) 1a fresh leaf Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.1%
Anthoxanthum odoratum (Italy) 1b hay Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.1%