3-Acetylcoumarin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    3949-36-8

    Molecular formula
    C11H8O3

    SMILES
    CC(=O)C1=CC2=CC=CC=C2OC1=O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 78.63%
    Coumarinic 60.49%
    Powdery 46.17%
    Floral 45.41%
    Cherry 44.56%
    Hay 43.25%
    Balsamic 42.18%
    Almond 42.11%
    Nutty 42.1%
    Phenolic 42.0%

     

    Flavor
    Sweet 68.2%
    Bitter 54.85%
    Balsam 38.32%
    Tobacco 33.02%
    Almond 32.45%
    Tonka 31.52%
    Hawthorn 31.3%
    Powdery 29.01%
    Balsamic 28.89%
    Vanilla 27.45%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    5.96 (weak acid)

    Molecular weight
    188.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    316°C

    Flash point

    • 146.9 ˚C est.

  • Synonyms

    • 3-Acetylcoumarin
    • 3949-36-8
    • 3-Acetyl-2H-chromen-2-one
    • Coumarin, 3-acetyl-
    • 2H-1-Benzopyran-2-one, 3-acetyl-
    • 3-acetyl-2H-1-benzopyran-2-one
    • 3-acetylbenzopyran-2-one
    • ID71XJ0D40
    • NSC-31678
    • CHEBI:137384
    • DTXSID10192627
    • RefChem:911115
    • DTXCID50115118
    • 223-541-6
    • 3-acetylchromen-2-one
    • 8-ACETYL DIMETHOXYCOUMARIN
    • MFCD00006853
    • CHEMBL149463
    • NSC31678
    • 3-acetyl-2-oxochromene
    • 3-acetyl coumarin
    • 3-Acetylcoumarine
    • EINECS 223-541-6
    • NSC 31678
    • AI3-61648
    • Maybridge1_000885
    • Prestwick0_000891
    • Prestwick1_000891
    • Prestwick2_000891
    • Prestwick3_000891
    • 3-Acetylcoumarin, 96%
    • UNII-ID71XJ0D40
    • BSPBio_000702
    • MLS002154052
    • SCHEMBL181862
    • 3-acetyl-1-benzopyran-2-one
    • SPBio_002911
    • BPBio1_000774
    • orb1311057
    • SCHEMBL16339253
    • SCHEMBL31097378
    • 3-Acetyl-2H-chromen-2-one #
    • CHEBI:95250
    • HMS544A05
    • HMS1570D04
    • HMS2097D04
    • HMS3059M24
    • BB_SC-04754
    • BBL008903
    • BDBM50353724
    • BTB 03234
    • MSK164480
    • SBB008168
    • STK257028
    • AKOS001083007
    • CCG-214663
    • EBC-610764
    • FA54871
    • PS-9795
    • NCGC00016644-01
    • NCGC00016644-02
    • NCGC00179470-01
    • NCI60_002723
    • PD045713
    • SMR000054344
    • ST096401
    • SY048422
    • CAS-3949-36-8
    • DB-022157
    • HY-138554
    • A2200
    • AB00513949
    • CS-0149257
    • EU-0067526
    • NS00030585
    • D78193
    • AE-641/00804058
    • AJ-333/09217003
    • F342007
    • BRD-K26954192-001-03-5
    • BRD-K26954192-001-06-8
    • Q27167088
    • Z56346915
    • F0150-0014
    • InChI=1/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H
    • 3949-36-8

  • Applications

    3-Acetylcoumarin is used as an odorant in perfumery and as a fragrance ingredient in cosmetics and some household products; it is also employed as a chemical intermediate for the synthesis of other coumarin derivatives used in pharmaceutical and agrochemical applications; in industrial manufacturing it serves as a building block for specialty chemicals; and it is commonly evaluated as an intermediate for further coumarin chemistry in the above domains.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.35
    methanol 15.93
    isopropanol 9.48
    water 0.07
    ethyl acetate 39.03
    n-propanol 10.98
    acetone 86.57
    n-butanol 11.37
    acetonitrile 47.42
    DMF 341.98
    toluene 23.32
    isobutanol 11.07
    1,4-dioxane 109.13
    methyl acetate 71.59
    THF 151.06
    2-butanone 68.65
    n-pentanol 13.1
    sec-butanol 12.33
    n-hexane 0.54
    ethylene glycol 4.91
    NMP 182.48
    cyclohexane 1.11
    DMSO 182.43
    n-butyl acetate 39.88
    n-octanol 12.57
    chloroform 44.41
    n-propyl acetate 43.6
    acetic acid 31.27
    dichloromethane 83.81
    cyclohexanone 103.33
    propylene glycol 4.42
    isopropyl acetate 26.12
    DMAc 222.09
    2-ethoxyethanol 33.34
    isopentanol 16.9
    n-heptane 1.04
    ethyl formate 40.15
    1,2-dichloroethane 79.34
    n-hexanol 17.71
    2-methoxyethanol 59.88
    isobutyl acetate 25.98
    tetrachloromethane 3.13
    n-pentyl acetate 25.49
    transcutol 143.01
    n-heptanol 11.96
    ethylbenzene 17.64
    MIBK 31.43
    2-propoxyethanol 46.22
    tert-butanol 24.76
    MTBE 19.53
    2-butoxyethanol 30.4
    propionic acid 22.97
    o-xylene 18.89
    formic acid 11.36
    diethyl ether 18.73
    m-xylene 17.35
    p-xylene 26.04
    chlorobenzene 32.2
    dimethyl carbonate 35.26
    n-octane 0.69
    formamide 42.83
    cyclopentanone 140.24
    2-pentanone 41.99
    anisole 47.13
    cyclopentyl methyl ether 43.7
    gamma-butyrolactone 148.08
    1-methoxy-2-propanol 38.11
    pyridine 98.39
    3-pentanone 39.57
    furfural 137.18
    n-dodecane 1.22
    diethylene glycol 37.1
    diisopropyl ether 6.33
    tert-amyl alcohol 21.48
    acetylacetone 72.5
    n-hexadecane 1.46
    acetophenone 54.14
    methyl propionate 47.04
    isopentyl acetate 36.31
    trichloroethylene 137.47
    n-nonanol 13.3
    cyclohexanol 20.11
    benzyl alcohol 36.35
    2-ethylhexanol 15.66
    isooctanol 11.49
    dipropyl ether 16.95
    1,2-dichlorobenzene 32.17
    ethyl lactate 22.2
    propylene carbonate 69.37
    n-methylformamide 81.79
    2-pentanol 8.27
    n-pentane 0.34
    1-propoxy-2-propanol 30.68
    1-methoxy-2-propyl acetate 44.32
    2-(2-methoxypropoxy) propanol 47.41
    mesitylene 9.69
    ε-caprolactone 77.57
    p-cymene 12.61
    epichlorohydrin 171.17
    1,1,1-trichloroethane 32.51
    2-aminoethanol 8.43
    morpholine-4-carbaldehyde 160.64
    sulfolane 163.22
    2,2,4-trimethylpentane 0.89
    2-methyltetrahydrofuran 77.18
    n-hexyl acetate 35.44
    isooctane 0.65
    2-(2-butoxyethoxy)ethanol 53.62
    sec-butyl acetate 26.68
    tert-butyl acetate 32.55
    decalin 2.25
    glycerin 12.69
    diglyme 113.36
    acrylic acid 26.78
    isopropyl myristate 17.07
    n-butyric acid 26.91
    acetyl acetate 31.0
    di(2-ethylhexyl) phthalate 19.79
    ethyl propionate 36.98
    nitromethane 117.03
    1,2-diethoxyethane 45.19
    benzonitrile 47.99
    trioctyl phosphate 13.97
    1-bromopropane 21.68
    gamma-valerolactone 165.65
    n-decanol 11.03
    triethyl phosphate 22.91
    4-methyl-2-pentanol 8.9
    propionitrile 34.94
    vinylene carbonate 69.31
    1,1,2-trichlorotrifluoroethane 66.74
    DMS 48.12
    cumene 13.46
    2-octanol 9.27
    2-hexanone 43.84
    octyl acetate 21.5
    limonene 14.8
    1,2-dimethoxyethane 123.13
    ethyl orthosilicate 19.88
    tributyl phosphate 17.79
    diacetone alcohol 48.69
    N,N-dimethylaniline 35.26
    acrylonitrile 64.43
    aniline 31.64
    1,3-propanediol 17.11
    bromobenzene 27.7
    dibromomethane 38.52
    1,1,2,2-tetrachloroethane 82.12
    2-methyl-cyclohexyl acetate 31.57
    tetrabutyl urea 27.13
    diisobutyl methanol 11.34
    2-phenylethanol 35.5
    styrene 19.61
    dioctyl adipate 26.79
    dimethyl sulfate 66.09
    ethyl butyrate 32.25
    methyl lactate 25.01
    butyl lactate 22.22
    diethyl carbonate 26.44
    propanediol butyl ether 26.5
    triethyl orthoformate 24.34
    p-tert-butyltoluene 10.86
    methyl 4-tert-butylbenzoate 41.86
    morpholine 99.33
    tert-butylamine 10.93
    n-dodecanol 9.09
    dimethoxymethane 94.46
    ethylene carbonate 54.09
    cyrene 52.26
    2-ethoxyethyl acetate 41.83
    2-ethylhexyl acetate 29.5
    1,2,4-trichlorobenzene 43.51
    4-methylpyridine 94.96
    dibutyl ether 18.87
    2,6-dimethyl-4-heptanol 11.34
    DEF 74.68
    dimethyl isosorbide 80.82
    tetrachloroethylene 44.02
    eugenol 44.4
    triacetin 40.78
    span 80 29.83
    1,4-butanediol 7.72
    1,1-dichloroethane 39.27
    2-methyl-1-pentanol 18.94
    methyl formate 76.34
    2-methyl-1-butanol 15.32
    n-decane 1.63
    butyronitrile 30.12
    3,7-dimethyl-1-octanol 15.55
    1-chlorooctane 8.82
    1-chlorotetradecane 4.84
    n-nonane 1.25
    undecane 1.41
    tert-butylcyclohexane 2.05
    cyclooctane 0.41
    cyclopentanol 23.36
    tetrahydropyran 56.39
    tert-amyl methyl ether 20.06
    2,5,8-trioxanonane 83.36
    1-hexene 5.12
    2-isopropoxyethanol 27.68
    2,2,2-trifluoroethanol 16.99
    methyl butyrate 55.61

    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