6-Ethylcoumarin

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  • Identifiers

    CAS number
    28045-77-4

    Molecular formula
    C11H10O2

    SMILES
    CCC1=CC2=C(C=C1)OC(=O)C=C2

    Safety labels

  • Odor profile

    Fragrance
    Sweet 76.2%
    Coumarinic 50.5%
    Coconut 47.73%
    Nutty 39.73%
    Powdery 39.13%
    Tobacco 38.17%
    Phenolic 38.02%
    Creamy 37.74%
    Hay 37.6%
    Animal 35.66%

     

    Flavor
    Sweet 59.73%
    Bitter 49.68%
    Tonka 43.13%
    Green 39.61%
    Woody 34.76%
    Almond 33.7%
    Herbal 32.66%
    Balsam 31.9%
    Coconut 30.36%
    Tobacco 29.65%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.4 (neutral)

    Molecular weight
    174.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    302°C

    Flash point

    • 132.83 ˚C est.

  • Synonyms

    • 6-Ethylcoumarin
    • 6-ethyl-2h-chromen-2-one
    • 28045-77-4
    • 6-ethylchromen-2-one
    • 2642-13-9
    • 2H-1-Benzopyran-2-one, 6-ethyl-
    • 6-Ethyl-2H-1-benzopyran-2-one
    • AI3-08535
    • NSC-74487
    • NSC74487
    • EINECS 248-796-0
    • Coumarin, 6-ethyl-
    • L4SG2LB3US
    • SCHEMBL8750141
    • CHEMBL1977442
    • DTXSID40182319
    • SBZIILXFKTXDCJ-UHFFFAOYSA-N
    • NSC 74487
    • NCI60_041631
    • NS00028410
    • 28045-77-4

  • Applications

    6-Ethylcoumarin (CAS 28045-77-4) is a substituted coumarin commonly used as a fragrance ingredient in perfumery and cosmetics, contributing to vanilla-like aroma notes. It also serves as a synthetic intermediate in organic chemistry, supporting routes to dyes and pigments as well as specialty polymers. In pharmaceutical and agrochemical research, it is frequently employed as a building block for drug-like molecules and related compounds. Additionally, it can function as a starting material for photoinitiators or UV-curing formulations in coatings and adhesives, and may be encountered as a fragrance component in household cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 106.6
    methanol 132.91
    isopropanol 46.99
    water 0.02
    ethyl acetate 226.99
    n-propanol 78.24
    acetone 346.64
    n-butanol 66.49
    acetonitrile 160.47
    DMF 1248.66
    toluene 155.75
    isobutanol 52.39
    1,4-dioxane 417.5
    methyl acetate 271.94
    THF 514.98
    2-butanone 369.45
    n-pentanol 52.28
    sec-butanol 51.91
    n-hexane 1.67
    ethylene glycol 20.0
    NMP 595.42
    cyclohexane 1.58
    DMSO 802.95
    n-butyl acetate 210.87
    n-octanol 17.91
    chloroform 295.76
    n-propyl acetate 154.98
    acetic acid 84.67
    dichloromethane 625.06
    cyclohexanone 326.2
    propylene glycol 18.04
    isopropyl acetate 116.97
    DMAc 669.51
    2-ethoxyethanol 159.86
    isopentanol 73.22
    n-heptane 1.61
    ethyl formate 99.13
    1,2-dichloroethane 641.32
    n-hexanol 62.57
    2-methoxyethanol 298.79
    isobutyl acetate 90.29
    tetrachloromethane 14.61
    n-pentyl acetate 90.08
    transcutol 1077.34
    n-heptanol 26.29
    ethylbenzene 66.01
    MIBK 121.58
    2-propoxyethanol 203.37
    tert-butanol 84.08
    MTBE 136.7
    2-butoxyethanol 94.39
    propionic acid 76.52
    o-xylene 74.53
    formic acid 37.05
    diethyl ether 149.81
    m-xylene 81.15
    p-xylene 75.97
    chlorobenzene 176.08
    dimethyl carbonate 129.63
    n-octane 0.95
    formamide 154.69
    cyclopentanone 504.82
    2-pentanone 229.0
    anisole 208.6
    cyclopentyl methyl ether 193.8
    gamma-butyrolactone 510.88
    1-methoxy-2-propanol 171.52
    pyridine 468.41
    3-pentanone 198.97
    furfural 452.02
    n-dodecane 1.11
    diethylene glycol 138.53
    diisopropyl ether 30.11
    tert-amyl alcohol 79.54
    acetylacetone 288.3
    n-hexadecane 1.37
    acetophenone 170.41
    methyl propionate 255.12
    isopentyl acetate 173.15
    trichloroethylene 986.04
    n-nonanol 18.56
    cyclohexanol 50.4
    benzyl alcohol 125.24
    2-ethylhexanol 40.25
    isooctanol 24.73
    dipropyl ether 54.31
    1,2-dichlorobenzene 147.45
    ethyl lactate 51.05
    propylene carbonate 177.62
    n-methylformamide 369.7
    2-pentanol 37.2
    n-pentane 1.1
    1-propoxy-2-propanol 111.75
    1-methoxy-2-propyl acetate 204.62
    2-(2-methoxypropoxy) propanol 129.67
    mesitylene 36.98
    ε-caprolactone 269.71
    p-cymene 31.66
    epichlorohydrin 931.22
    1,1,1-trichloroethane 186.62
    2-aminoethanol 45.57
    morpholine-4-carbaldehyde 619.63
    sulfolane 588.12
    2,2,4-trimethylpentane 2.62
    2-methyltetrahydrofuran 283.36
    n-hexyl acetate 116.14
    isooctane 2.25
    2-(2-butoxyethoxy)ethanol 192.83
    sec-butyl acetate 99.78
    tert-butyl acetate 149.36
    decalin 4.64
    glycerin 38.83
    diglyme 438.42
    acrylic acid 79.37
    isopropyl myristate 36.89
    n-butyric acid 93.56
    acetyl acetate 98.76
    di(2-ethylhexyl) phthalate 42.48
    ethyl propionate 132.24
    nitromethane 390.89
    1,2-diethoxyethane 260.36
    benzonitrile 156.47
    trioctyl phosphate 25.75
    1-bromopropane 145.88
    gamma-valerolactone 641.71
    n-decanol 14.75
    triethyl phosphate 48.78
    4-methyl-2-pentanol 28.99
    propionitrile 123.59
    vinylene carbonate 185.73
    1,1,2-trichlorotrifluoroethane 251.51
    DMS 160.94
    cumene 38.43
    2-octanol 17.08
    2-hexanone 167.12
    octyl acetate 48.79
    limonene 37.99
    1,2-dimethoxyethane 386.64
    ethyl orthosilicate 46.35
    tributyl phosphate 40.14
    diacetone alcohol 165.99
    N,N-dimethylaniline 114.69
    acrylonitrile 231.34
    aniline 175.11
    1,3-propanediol 81.69
    bromobenzene 193.06
    dibromomethane 282.29
    1,1,2,2-tetrachloroethane 509.36
    2-methyl-cyclohexyl acetate 84.76
    tetrabutyl urea 56.73
    diisobutyl methanol 26.28
    2-phenylethanol 120.04
    styrene 91.87
    dioctyl adipate 64.25
    dimethyl sulfate 223.61
    ethyl butyrate 102.35
    methyl lactate 65.26
    butyl lactate 65.21
    diethyl carbonate 71.48
    propanediol butyl ether 76.1
    triethyl orthoformate 61.51
    p-tert-butyltoluene 30.97
    methyl 4-tert-butylbenzoate 102.33
    morpholine 510.41
    tert-butylamine 40.11
    n-dodecanol 11.58
    dimethoxymethane 498.65
    ethylene carbonate 130.44
    cyrene 115.71
    2-ethoxyethyl acetate 207.28
    2-ethylhexyl acetate 132.21
    1,2,4-trichlorobenzene 186.8
    4-methylpyridine 481.65
    dibutyl ether 48.93
    2,6-dimethyl-4-heptanol 26.28
    DEF 357.78
    dimethyl isosorbide 242.62
    tetrachloroethylene 255.11
    eugenol 115.02
    triacetin 115.89
    span 80 74.23
    1,4-butanediol 25.31
    1,1-dichloroethane 267.5
    2-methyl-1-pentanol 63.54
    methyl formate 216.57
    2-methyl-1-butanol 69.18
    n-decane 1.59
    butyronitrile 99.42
    3,7-dimethyl-1-octanol 30.28
    1-chlorooctane 15.09
    1-chlorotetradecane 6.84
    n-nonane 1.3
    undecane 1.31
    tert-butylcyclohexane 5.26
    cyclooctane 0.78
    cyclopentanol 56.18
    tetrahydropyran 232.95
    tert-amyl methyl ether 104.86
    2,5,8-trioxanonane 257.74
    1-hexene 22.76
    2-isopropoxyethanol 115.33
    2,2,2-trifluoroethanol 32.14
    methyl butyrate 174.61

    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