Indole-3-Carboxaldehyde

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  • Identifiers

    CAS number
    487-89-8

    Molecular formula
    C9H7NO

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Bitter 45.57%
    Floral 40.7%
    Almond 39.44%
    Fruity 37.41%
    Burnt 36.94%
    Sweet 36.71%
    Cherry 35.0%
    Nutty 34.57%
    Musty 30.62%
    Neroli 30.52%

     

    Flavor
    Bitter 79.3%
    Nitrile 23.33%
    Very strong 23.24%
    Indole 22.86%
    Moth ball 22.68%
    Naphthelene 22.42%
    Odorless 22.41%
    Bread crust 22.23%
    Almond 22.07%
    Almond shell 21.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.48 (neutral)

    Molecular weight
    145.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    325°C

    Melting point expt.

    • 197 - 199 °C

    Flash point

    • 166.27 ˚C est.

  • Synonyms

    • INDOLE-3-CARBOXALDEHYDE
    • 487-89-8
    • 3-Formylindole
    • 1H-Indole-3-carboxaldehyde
    • Indole-3-carbaldehyde
    • Indole-3-aldehyde
    • beta-Indolylaldehyde
    • 3-indolemethanal
    • 7FN04C32UO
    • DTXSID5060069
    • NSC-10118
    • CHEBI:28238
    • RefChem:148197
    • DTXCID8040640
    • 207-665-8
    • 1H-Indole-3-carbaldehyde
    • 3-Indolecarbaldehyde
    • INDOLE-3-CARBOXYALDEHYDE
    • Indol-3-carboxaldehyde
    • 3-Indolealdehyde
    • 3-Indolecarboxaldehyde
    • MFCD00005622
    • 3-indolylformaldehyde
    • Indol-3-carbaldehyde
    • 4877-89-8
    • 3-Formyl-1H-indole
    • 1H-indole-3-aldehyde
    • 3-Formylindol
    • b-Indolylaldehyde
    • NSC 10118
    • .beta.-Indolylaldehyde
    • 1228547-52-1
    • CHEMBL147741
    • Indol-3-aldehyde
    • Indol-3-carbaldehyd
    • EINECS 207-665-8
    • BRN 0114117
    • UNII-7FN04C32UO
    • AI3-52407
    • 3-formyl indole
    • 3-formyl-indole
    • A-Indolylaldehyde
    • 3-indole aldehyde
    • indole-3-carboaldehyde
    • indole 3-carboxaldehyde
    • I3CHO
    • I3CA
    • 1H-indole-3-carbaldehyd
    • indole-3-carboxy-aldehyde
    • 1H-Indole-3-carboxaldehde
    • bmse000645
    • SCHEMBL56373
    • SCHEMBL96479
    • 5-21-08-00246 (Beilstein Handbook Reference)
    • Indole-3-carboxaldehyde, 97%
    • orb1299215
    • SCHEMBL1122664
    • SCHEMBL2988035
    • SCHEMBL5737227
    • SCHEMBL8391142
    • SCHEMBL28570341
    • OLNJUISKUQQNIM-UHFFFAOYSA-
    • INDOLE-3-CARBINOL_met006
    • BB_NC-00219
    • NSC10118
    • BDBM50182880
    • EBC-03371
    • SBB004120
    • STK387546
    • AKOS000119898
    • CS-W007376
    • FI05903
    • HY-W007376
    • MSK165512-100A
    • PS-5323
    • SB14957
    • MSK165512-1000A
    • NCGC00161738-01
    • NCGC00161738-02
    • AC-23425
    • ST098646
    • DB-011568
    • A7354
    • I0027
    • NS00031825
    • EN300-16816
    • 87I898
    • C08493
    • I-2200
    • AB00443651-03
    • Indole-3-carboxaldehyde, purum, >=98.0% (T)
    • A827605
    • AG-205/01412034
    • F036402
    • 3-Formylindole Solution in Acetonitrile, 1000ug/mL
    • 3-Formylindole Solution in Acetonitrile, 100ug/mL
    • CU-00000000108-1
    • Q27103575
    • Z56785575
    • F0918-0115
    • 3-Indolylformaldehyde, 3-Formylindole, Indole-3-carbaldehyde
    • InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
    • 487-89-8

  • Applications

    Indole-3-carboxaldehyde (CAS 487-89-8) is primarily used as a synthetic intermediate in organic chemistry. It serves as a building block for heterocyclic and aromatic compounds with applications in pharmaceutical and agrochemical research. In perfumery and fragrance development, the indole core provides an odor-active scaffold, and the aldehyde group enables derivatization to form aroma-related compounds. It is also employed in specialty synthesis for dye- and heterocycle-related compounds used in research and material development. Use is typically at laboratory or pilot scale and subject to local regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.27
    methanol 53.28
    isopropanol 29.33
    water 1.05
    ethyl acetate 58.32
    n-propanol 37.95
    acetone 87.73
    n-butanol 29.44
    acetonitrile 30.74
    DMF 163.52
    toluene 1.99
    isobutanol 27.92
    1,4-dioxane 47.54
    methyl acetate 64.75
    THF 170.1
    2-butanone 74.18
    n-pentanol 28.62
    sec-butanol 28.32
    n-hexane 0.52
    ethylene glycol 30.4
    NMP 120.79
    cyclohexane 0.18
    DMSO 132.85
    n-butyl acetate 28.27
    n-octanol 12.54
    chloroform 18.31
    n-propyl acetate 37.21
    acetic acid 56.06
    dichloromethane 33.39
    cyclohexanone 49.85
    propylene glycol 23.43
    isopropyl acetate 32.08
    DMAc 113.87
    2-ethoxyethanol 89.79
    isopentanol 30.94
    n-heptane 1.12
    ethyl formate 29.82
    1,2-dichloroethane 31.6
    n-hexanol 26.98
    2-methoxyethanol 127.64
    isobutyl acetate 24.92
    tetrachloromethane 4.17
    n-pentyl acetate 22.93
    transcutol 270.33
    n-heptanol 16.12
    ethylbenzene 3.5
    MIBK 37.72
    2-propoxyethanol 76.26
    tert-butanol 35.44
    MTBE 21.91
    2-butoxyethanol 48.42
    propionic acid 48.14
    o-xylene 2.98
    formic acid 48.64
    diethyl ether 22.31
    m-xylene 3.59
    p-xylene 5.64
    chlorobenzene 8.37
    dimethyl carbonate 39.61
    n-octane 0.7
    formamide 107.07
    cyclopentanone 127.82
    2-pentanone 57.67
    anisole 22.63
    cyclopentyl methyl ether 35.38
    gamma-butyrolactone 162.65
    1-methoxy-2-propanol 91.72
    pyridine 29.83
    3-pentanone 35.65
    furfural 87.79
    n-dodecane 0.87
    diethylene glycol 86.8
    diisopropyl ether 7.84
    tert-amyl alcohol 29.63
    acetylacetone 70.66
    n-hexadecane 0.95
    acetophenone 30.24
    methyl propionate 62.97
    isopentyl acetate 27.65
    trichloroethylene 59.25
    n-nonanol 12.78
    cyclohexanol 13.82
    benzyl alcohol 24.06
    2-ethylhexanol 15.79
    isooctanol 15.38
    dipropyl ether 16.11
    1,2-dichlorobenzene 12.98
    ethyl lactate 27.41
    propylene carbonate 65.22
    n-methylformamide 94.52
    2-pentanol 20.08
    n-pentane 0.35
    1-propoxy-2-propanol 44.13
    1-methoxy-2-propyl acetate 44.68
    2-(2-methoxypropoxy) propanol 52.02
    mesitylene 3.03
    ε-caprolactone 53.58
    p-cymene 5.72
    epichlorohydrin 160.68
    1,1,1-trichloroethane 19.77
    2-aminoethanol 46.31
    morpholine-4-carbaldehyde 98.84
    sulfolane 144.65
    2,2,4-trimethylpentane 0.78
    2-methyltetrahydrofuran 72.88
    n-hexyl acetate 30.12
    isooctane 0.77
    2-(2-butoxyethoxy)ethanol 70.24
    sec-butyl acetate 25.76
    tert-butyl acetate 35.51
    decalin 0.9
    glycerin 49.44
    diglyme 119.79
    acrylic acid 47.53
    isopropyl myristate 14.11
    n-butyric acid 48.17
    acetyl acetate 29.82
    di(2-ethylhexyl) phthalate 17.63
    ethyl propionate 36.44
    nitromethane 142.46
    1,2-diethoxyethane 43.42
    benzonitrile 21.12
    trioctyl phosphate 13.48
    1-bromopropane 9.46
    gamma-valerolactone 115.78
    n-decanol 10.59
    triethyl phosphate 18.18
    4-methyl-2-pentanol 17.59
    propionitrile 26.12
    vinylene carbonate 45.58
    1,1,2-trichlorotrifluoroethane 72.13
    DMS 36.97
    cumene 4.98
    2-octanol 10.73
    2-hexanone 39.74
    octyl acetate 18.25
    limonene 7.39
    1,2-dimethoxyethane 88.25
    ethyl orthosilicate 15.9
    tributyl phosphate 15.73
    diacetone alcohol 59.96
    N,N-dimethylaniline 17.06
    acrylonitrile 39.54
    aniline 10.68
    1,3-propanediol 57.14
    bromobenzene 5.83
    dibromomethane 12.19
    1,1,2,2-tetrachloroethane 37.32
    2-methyl-cyclohexyl acetate 23.38
    tetrabutyl urea 21.88
    diisobutyl methanol 10.61
    2-phenylethanol 25.81
    styrene 3.47
    dioctyl adipate 22.71
    dimethyl sulfate 64.69
    ethyl butyrate 24.09
    methyl lactate 41.28
    butyl lactate 25.68
    diethyl carbonate 20.64
    propanediol butyl ether 41.21
    triethyl orthoformate 18.69
    p-tert-butyltoluene 5.34
    methyl 4-tert-butylbenzoate 35.22
    morpholine 67.18
    tert-butylamine 13.59
    n-dodecanol 8.56
    dimethoxymethane 94.58
    ethylene carbonate 35.79
    cyrene 53.63
    2-ethoxyethyl acetate 45.3
    2-ethylhexyl acetate 20.37
    1,2,4-trichlorobenzene 17.05
    4-methylpyridine 21.91
    dibutyl ether 12.64
    2,6-dimethyl-4-heptanol 10.61
    DEF 55.71
    dimethyl isosorbide 77.14
    tetrachloroethylene 23.91
    eugenol 41.36
    triacetin 40.11
    span 80 32.88
    1,4-butanediol 31.38
    1,1-dichloroethane 19.59
    2-methyl-1-pentanol 28.6
    methyl formate 66.44
    2-methyl-1-butanol 27.63
    n-decane 1.08
    butyronitrile 23.26
    3,7-dimethyl-1-octanol 14.26
    1-chlorooctane 5.66
    1-chlorotetradecane 3.02
    n-nonane 0.88
    undecane 0.96
    tert-butylcyclohexane 1.16
    cyclooctane 0.16
    cyclopentanol 31.64
    tetrahydropyran 29.79
    tert-amyl methyl ether 19.69
    2,5,8-trioxanonane 85.17
    1-hexene 3.43
    2-isopropoxyethanol 63.11
    2,2,2-trifluoroethanol 38.94
    methyl butyrate 41.96

    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