Indole-3-acetaldehyde

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  • Identifiers

    CAS number
    2591-98-2

    Molecular formula
    C10H9NO

    SMILES
    C1=CC=C2C(=C1)C(=CN2)CC=O

    Safety labels

  • Odor profile

    Fragrance
    Floral 39.58%
    Fruity 37.35%
    Roasted 33.11%
    Burnt 30.5%
    Grape 29.47%
    Animal 29.4%
    Neroli 27.88%
    Nutty 27.68%
    Honey 26.17%
    Cooked 25.08%

     

    Flavor
    Bitter 54.11%
    Sweet 31.67%
    Mild 30.02%
    Honey 29.07%
    Chocolate 28.99%
    Fruity 28.52%
    Floral 28.04%
    Almond 24.66%
    Nutty 24.26%
    Cocoa 23.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    6.12 (neutral)

    Molecular weight
    159.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    384°C

    Flash point

    • 170.02 ˚C est.

  • Synonyms

    • 2-(1H-indol-3-yl)acetaldehyde
    • 2591-98-2
    • indole-3-acetaldehyde
    • Indoleacetaldehyde
    • 1H-indole-3-acetaldehyde
    • Tryptaldehyde
    • A346H8E8WU
    • DTXSID90180582
    • RefChem:148192
    • CHEBI:24823
    • DTXCID30103073
    • indol-3-ylacetaldehyde
    • 1H-Indol-3-ylacetaldehyde
    • 2-(indol-3-yl)acetaldehyde
    • 2-(3-Indolyl)acetaldehyde
    • CCRIS 5808
    • indole acetaldehyde
    • (indol-3-yl)acetaldehyde
    • UNII-A346H8E8WU
    • (1H-Indol-3-yl)acetaldehyde
    • 1H-Indol-3-ylacetaldehyde #
    • SCHEMBL107104
    • SCHEMBL347688
    • SCHEMBL349605
    • SCHEMBL28753609
    • SCHEMBL29376106
    • CHEBI:18086
    • MFCD00056920
    • MSK157407
    • AKOS006237176
    • AB02302
    • MSK157407-100A
    • DB-265285
    • C00637
    • EN300-1601797
    • F230806
    • 3AA2B26B-6E90-473F-AE5E-CBF2BB1ACB49
    • Q27102813
    • Indole-3-acetaldehyde Solution in Acetonitrile, 100ug/mL
    • 2591-98-2

  • Applications

    Indole-3-acetaldehyde is primarily used as an organic synthesis intermediate; in fragrance and cosmetics it serves as a precursor for indole-containing fragrance compounds and may be used to develop aroma materials; in agriculture it acts as a precursor to indole-3-acetic acid (IAA) and related plant growth regulator intermediates; in pharmaceuticals and medicinal chemistry it is evaluated as a building block for indole- and tryptophan-based intermediates; in general industrial manufacturing it provides a versatile aldehyde building block for additional transformations and targeted syntheses. Chemical name Indole-3-acetaldehyde, CAS 2591-98-2.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.34
    methanol 11.13
    isopropanol 3.96
    water 0.47
    ethyl acetate 9.65
    n-propanol 7.29
    acetone 13.34
    n-butanol 5.9
    acetonitrile 4.97
    DMF 10.45
    toluene 1.17
    isobutanol 5.99
    1,4-dioxane 9.38
    methyl acetate 13.45
    THF 47.21
    2-butanone 21.14
    n-pentanol 9.69
    sec-butanol 7.36
    n-hexane 0.2
    ethylene glycol 11.3
    NMP 91.76
    cyclohexane 0.08
    DMSO 29.07
    n-butyl acetate 21.85
    n-octanol 5.02
    chloroform 3.24
    n-propyl acetate 17.96
    acetic acid 22.1
    dichloromethane 6.97
    cyclohexanone 22.4
    propylene glycol 8.88
    isopropyl acetate 8.23
    DMAc 52.64
    2-ethoxyethanol 45.05
    isopentanol 10.57
    n-heptane 0.38
    ethyl formate 9.62
    1,2-dichloroethane 7.27
    n-hexanol 13.95
    2-methoxyethanol 38.78
    isobutyl acetate 11.75
    tetrachloromethane 1.71
    n-pentyl acetate 13.02
    transcutol 218.39
    n-heptanol 7.78
    ethylbenzene 2.45
    MIBK 11.82
    2-propoxyethanol 47.23
    tert-butanol 8.14
    MTBE 5.45
    2-butoxyethanol 28.5
    propionic acid 17.85
    o-xylene 2.12
    formic acid 29.24
    diethyl ether 2.51
    m-xylene 1.73
    p-xylene 3.46
    chlorobenzene 3.86
    dimethyl carbonate 9.13
    n-octane 0.18
    formamide 52.58
    cyclopentanone 53.25
    2-pentanone 11.24
    anisole 14.07
    cyclopentyl methyl ether 11.2
    gamma-butyrolactone 81.41
    1-methoxy-2-propanol 24.3
    pyridine 11.37
    3-pentanone 9.08
    furfural 69.04
    n-dodecane 0.18
    diethylene glycol 53.31
    diisopropyl ether 2.12
    tert-amyl alcohol 12.52
    acetylacetone 23.15
    n-hexadecane 0.2
    acetophenone 22.81
    methyl propionate 11.3
    isopentyl acetate 21.8
    trichloroethylene 17.19
    n-nonanol 5.24
    cyclohexanol 4.81
    benzyl alcohol 15.03
    2-ethylhexanol 10.72
    isooctanol 7.72
    dipropyl ether 6.72
    1,2-dichlorobenzene 7.42
    ethyl lactate 18.04
    propylene carbonate 36.2
    n-methylformamide 16.82
    2-pentanol 4.29
    n-pentane 0.08
    1-propoxy-2-propanol 30.26
    1-methoxy-2-propyl acetate 30.16
    2-(2-methoxypropoxy) propanol 44.7
    mesitylene 1.42
    ε-caprolactone 32.93
    p-cymene 4.44
    epichlorohydrin 71.09
    1,1,1-trichloroethane 5.09
    2-aminoethanol 17.47
    morpholine-4-carbaldehyde 64.81
    sulfolane 110.14
    2,2,4-trimethylpentane 0.32
    2-methyltetrahydrofuran 30.25
    n-hexyl acetate 16.28
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 53.01
    sec-butyl acetate 13.5
    tert-butyl acetate 14.34
    decalin 0.46
    glycerin 26.0
    diglyme 90.69
    acrylic acid 21.56
    isopropyl myristate 7.01
    n-butyric acid 14.84
    acetyl acetate 8.85
    di(2-ethylhexyl) phthalate 13.01
    ethyl propionate 15.38
    nitromethane 42.96
    1,2-diethoxyethane 21.67
    benzonitrile 12.23
    trioctyl phosphate 8.02
    1-bromopropane 2.02
    gamma-valerolactone 68.46
    n-decanol 4.05
    triethyl phosphate 14.75
    4-methyl-2-pentanol 5.45
    propionitrile 4.99
    vinylene carbonate 22.22
    1,1,2-trichlorotrifluoroethane 52.08
    DMS 24.72
    cumene 3.53
    2-octanol 4.54
    2-hexanone 20.81
    octyl acetate 9.6
    limonene 5.34
    1,2-dimethoxyethane 45.55
    ethyl orthosilicate 12.59
    tributyl phosphate 10.85
    diacetone alcohol 28.57
    N,N-dimethylaniline 11.51
    acrylonitrile 8.38
    aniline 5.05
    1,3-propanediol 19.27
    bromobenzene 2.75
    dibromomethane 2.79
    1,1,2,2-tetrachloroethane 11.68
    2-methyl-cyclohexyl acetate 20.17
    tetrabutyl urea 15.9
    diisobutyl methanol 5.6
    2-phenylethanol 18.39
    styrene 2.06
    dioctyl adipate 14.61
    dimethyl sulfate 26.41
    ethyl butyrate 18.58
    methyl lactate 17.54
    butyl lactate 20.99
    diethyl carbonate 15.84
    propanediol butyl ether 29.34
    triethyl orthoformate 14.16
    p-tert-butyltoluene 3.58
    methyl 4-tert-butylbenzoate 24.77
    morpholine 15.49
    tert-butylamine 3.18
    n-dodecanol 3.06
    dimethoxymethane 11.85
    ethylene carbonate 15.25
    cyrene 46.84
    2-ethoxyethyl acetate 30.0
    2-ethylhexyl acetate 17.03
    1,2,4-trichlorobenzene 11.69
    4-methylpyridine 9.28
    dibutyl ether 5.14
    2,6-dimethyl-4-heptanol 5.6
    DEF 12.59
    dimethyl isosorbide 71.23
    tetrachloroethylene 9.93
    eugenol 31.99
    triacetin 30.35
    span 80 24.41
    1,4-butanediol 14.59
    1,1-dichloroethane 3.01
    2-methyl-1-pentanol 15.25
    methyl formate 13.27
    2-methyl-1-butanol 10.27
    n-decane 0.25
    butyronitrile 4.57
    3,7-dimethyl-1-octanol 7.31
    1-chlorooctane 1.95
    1-chlorotetradecane 0.86
    n-nonane 0.2
    undecane 0.21
    tert-butylcyclohexane 0.55
    cyclooctane 0.06
    cyclopentanol 10.92
    tetrahydropyran 5.42
    tert-amyl methyl ether 7.52
    2,5,8-trioxanonane 61.92
    1-hexene 1.21
    2-isopropoxyethanol 34.4
    2,2,2-trifluoroethanol 20.93
    methyl butyrate 20.79

    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