1-Oxo-1H-2-benzopyran-3-carboxaldehyde

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  • Identifiers

    CAS number
    34328-51-3

    Molecular formula
    C10H6O3

    SMILES
    C1=CC=C2C(=C1)C=C(OC2=O)C=O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 79.48%
    Coumarinic 55.65%
    Almond 49.79%
    Caramellic 48.72%
    Nutty 47.12%
    Coconut 42.57%
    Bitter 40.09%
    Powdery 39.75%
    Balsamic 38.54%
    Hay 36.13%

     

    Flavor
    Bitter 63.92%
    Sweet 49.64%
    Almond 40.01%
    Balsam 35.82%
    Tonka 31.21%
    Cinnamon 29.0%
    Balsamic 25.61%
    Burnt sugar 24.13%
    Cherry 23.01%
    Fragrant 22.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    5.32 (weak acid)

    Molecular weight
    174.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    354°C

    Melting point expt.

    • 178 - 179 °C

    Flash point

    • 144.77 ˚C est.

  • Synonyms

    • 34328-51-3
    • 1-Oxo-1H-2-benzopyran-3-carbaldehyde
    • 1-Oxo-1H-2-benzopyran-3-carboxaldehyde
    • 957F4KY3G5
    • 1-Oxidanylideneisochromene-3-carbaldehyde
    • UNII-957F4KY3G5
    • 1H-2-Benzopyran-3-carboxaldehyde, 1-oxo-
    • Artemidinal
    • 1-oxo-1H-isochromene-3-carbaldehyde
    • 3-Formylisocoumarin
    • 3-formyl isocoumarin
    • Isocoumarin-3-carboxaldehyde
    • SCHEMBL700502
    • 1-oxoisochromene-3-carbaldehyde
    • CHEBI:173471
    • DTXSID601283631
    • EN300-8217708
    • Z1511755845
    • 34328-51-3

  • Applications

    1-Oxo-1H-2-benzopyran-3-carboxaldehyde (CAS 34328-51-3) is a coumarin-derived aldehyde that primarily serves as an intermediate in fragrance chemistry, acting as a building block for aroma compounds and niche scent notes; it likewise functions as a synthesis precursor for dyes and pigments used in coatings, inks, and related materials; in polymer and materials science it can serve as a functional monomer or crosslinkable unit for specialty polymers and UV-stable formulations; in pharmaceutical and agrochemical research it may be evaluated as an intermediate for synthetic routes; the compound can also act as a chromophore or fluorescent label in optoelectronic and analytical applications, and as a potential UV-absorbing component in plastics and coatings, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.68
    methanol 42.33
    isopropanol 13.06
    water 0.12
    ethyl acetate 100.15
    n-propanol 16.23
    acetone 216.86
    n-butanol 12.85
    acetonitrile 144.28
    DMF 509.96
    toluene 66.92
    isobutanol 11.16
    1,4-dioxane 170.18
    methyl acetate 180.85
    THF 285.64
    2-butanone 164.49
    n-pentanol 13.84
    sec-butanol 13.92
    n-hexane 1.01
    ethylene glycol 13.99
    NMP 384.47
    cyclohexane 2.12
    DMSO 483.11
    n-butyl acetate 90.34
    n-octanol 18.05
    chloroform 49.85
    n-propyl acetate 78.45
    acetic acid 56.01
    dichloromethane 180.9
    cyclohexanone 152.09
    propylene glycol 5.74
    isopropyl acetate 50.82
    DMAc 328.95
    2-ethoxyethanol 66.55
    isopentanol 17.14
    n-heptane 3.14
    ethyl formate 66.47
    1,2-dichloroethane 230.27
    n-hexanol 21.24
    2-methoxyethanol 113.46
    isobutyl acetate 29.25
    tetrachloromethane 7.36
    n-pentyl acetate 55.49
    transcutol 447.07
    n-heptanol 15.5
    ethylbenzene 29.25
    MIBK 48.02
    2-propoxyethanol 74.79
    tert-butanol 23.71
    MTBE 34.78
    2-butoxyethanol 52.1
    propionic acid 37.12
    o-xylene 43.12
    formic acid 34.19
    diethyl ether 50.83
    m-xylene 36.14
    p-xylene 38.04
    chlorobenzene 70.44
    dimethyl carbonate 70.88
    n-octane 1.58
    formamide 197.1
    cyclopentanone 284.42
    2-pentanone 88.08
    anisole 77.22
    cyclopentyl methyl ether 82.75
    gamma-butyrolactone 338.25
    1-methoxy-2-propanol 52.72
    pyridine 265.74
    3-pentanone 81.18
    furfural 332.1
    n-dodecane 1.63
    diethylene glycol 66.66
    diisopropyl ether 13.54
    tert-amyl alcohol 24.03
    acetylacetone 170.03
    n-hexadecane 1.98
    acetophenone 99.45
    methyl propionate 105.07
    isopentyl acetate 65.49
    trichloroethylene 330.47
    n-nonanol 17.26
    cyclohexanol 18.47
    benzyl alcohol 52.07
    2-ethylhexanol 19.24
    isooctanol 13.62
    dipropyl ether 30.17
    1,2-dichlorobenzene 69.31
    ethyl lactate 29.52
    propylene carbonate 117.48
    n-methylformamide 202.23
    2-pentanol 10.07
    n-pentane 0.94
    1-propoxy-2-propanol 48.55
    1-methoxy-2-propyl acetate 90.93
    2-(2-methoxypropoxy) propanol 68.86
    mesitylene 18.76
    ε-caprolactone 142.04
    p-cymene 21.91
    epichlorohydrin 448.98
    1,1,1-trichloroethane 66.62
    2-aminoethanol 16.65
    morpholine-4-carbaldehyde 306.51
    sulfolane 375.44
    2,2,4-trimethylpentane 1.42
    2-methyltetrahydrofuran 150.45
    n-hexyl acetate 72.93
    isooctane 1.05
    2-(2-butoxyethoxy)ethanol 88.53
    sec-butyl acetate 40.6
    tert-butyl acetate 57.44
    decalin 3.23
    glycerin 16.91
    diglyme 261.92
    acrylic acid 51.3
    isopropyl myristate 23.79
    n-butyric acid 31.69
    acetyl acetate 68.38
    di(2-ethylhexyl) phthalate 22.87
    ethyl propionate 63.06
    nitromethane 382.45
    1,2-diethoxyethane 118.87
    benzonitrile 97.85
    trioctyl phosphate 16.46
    1-bromopropane 46.88
    gamma-valerolactone 297.56
    n-decanol 13.31
    triethyl phosphate 30.9
    4-methyl-2-pentanol 9.06
    propionitrile 62.95
    vinylene carbonate 106.97
    1,1,2-trichlorotrifluoroethane 128.5
    DMS 99.9
    cumene 18.03
    2-octanol 11.99
    2-hexanone 73.35
    octyl acetate 30.82
    limonene 26.49
    1,2-dimethoxyethane 197.49
    ethyl orthosilicate 24.88
    tributyl phosphate 22.78
    diacetone alcohol 70.99
    N,N-dimethylaniline 51.52
    acrylonitrile 145.58
    aniline 54.79
    1,3-propanediol 24.97
    bromobenzene 70.24
    dibromomethane 79.2
    1,1,2,2-tetrachloroethane 156.39
    2-methyl-cyclohexyl acetate 41.42
    tetrabutyl urea 35.47
    diisobutyl methanol 14.64
    2-phenylethanol 53.7
    styrene 39.24
    dioctyl adipate 38.06
    dimethyl sulfate 147.9
    ethyl butyrate 56.24
    methyl lactate 36.71
    butyl lactate 38.43
    diethyl carbonate 40.44
    propanediol butyl ether 44.69
    triethyl orthoformate 34.14
    p-tert-butyltoluene 18.98
    methyl 4-tert-butylbenzoate 63.08
    morpholine 158.47
    tert-butylamine 11.63
    n-dodecanol 9.99
    dimethoxymethane 169.86
    ethylene carbonate 73.06
    cyrene 65.55
    2-ethoxyethyl acetate 112.26
    2-ethylhexyl acetate 54.21
    1,2,4-trichlorobenzene 94.11
    4-methylpyridine 205.26
    dibutyl ether 32.02
    2,6-dimethyl-4-heptanol 14.64
    DEF 148.74
    dimethyl isosorbide 142.06
    tetrachloroethylene 109.9
    eugenol 64.84
    triacetin 83.32
    span 80 39.43
    1,4-butanediol 10.93
    1,1-dichloroethane 76.33
    2-methyl-1-pentanol 18.23
    methyl formate 182.37
    2-methyl-1-butanol 15.12
    n-decane 2.5
    butyronitrile 40.67
    3,7-dimethyl-1-octanol 20.38
    1-chlorooctane 15.05
    1-chlorotetradecane 6.07
    n-nonane 2.26
    undecane 2.02
    tert-butylcyclohexane 2.61
    cyclooctane 1.12
    cyclopentanol 28.97
    tetrahydropyran 87.03
    tert-amyl methyl ether 33.98
    2,5,8-trioxanonane 135.4
    1-hexene 7.71
    2-isopropoxyethanol 45.57
    2,2,2-trifluoroethanol 33.23
    methyl butyrate 85.53

    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