Indole-3-Carbinol

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  • Identifiers

    CAS number
    700-06-1

    Molecular formula
    C9H9NO

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 65.14%
    Sweet 53.51%
    Fruity 48.04%
    Grape 47.82%
    Animal 38.93%
    Neroli 37.25%
    Orange 35.21%
    Powdery 32.02%
    Honey 30.81%
    Rose 28.74%

     

    Flavor
    Bitter 66.86%
    Sweet 54.58%
    Fruity 45.67%
    Floral 37.13%
    Powdery 30.04%
    Mild 29.94%
    Balsam 26.56%
    Honey 26.48%
    Musty 26.02%
    Almond 24.89%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.32 (neutral)

    Molecular weight
    147.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    377°C

    Melting point expt.

    • 90 °C

    Flash point

    • 182.32 ˚C est.

    Solubility expt.

    • 7 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • Indole-3-carbinol
    • 700-06-1
    • INDOLE-3-METHANOL
    • 3-Hydroxymethylindole
    • 1H-Indole-3-methanol
    • 1H-indol-3-ylmethanol
    • 3-Indolylcarbinol
    • Indole 3-carbinol
    • DTXSID7031458
    • NSC-525801
    • C11E72455F
    • DTXCID5011458
    • CHEBI:24814
    • I3C cpd
    • RefChem:148195
    • 211-836-2
    • 3-Indolemethanol
    • (1H-Indol-3-yl)methanol
    • Indinol
    • MFCD00005632
    • I3C
    • (1H-Indol-3-yl)-methanol
    • 3-Indolylmethanol
    • 3-(Hydroxymethyl)indole
    • 1~{H}-indol-3-ylmethanol
    • NCGC00090701-06
    • indol-3-ylmethan-1-ol
    • I0496
    • Indole 3 carbinol
    • SMR000385784
    • CCRIS 3261
    • EINECS 211-836-2
    • 1H-Indol-3-Yl-Methanol
    • NSC 525801
    • BRN 0121323
    • AI3-60090
    • 3-Indolecarbinol
    • UNII-C11E72455F
    • Prevention 4 (indole-3-carbinol)
    • I3C;3-Indolemethanol
    • methanol, indol-3-yl-
    • Spectrum2_001710
    • Spectrum3_001973
    • 3-(Hydroxymethyl)-indole
    • (1H-Indol-3-yl)-methano
    • BSPBio_003573
    • MLS001333161
    • MLS001333162
    • SCHEMBL195520
    • SPECTRUM1505320
    • SPBio_001700
    • CHEMBL155625
    • orb1304812
    • SCHEMBL1450915
    • SCHEMBL3483410
    • SCHEMBL4736533
    • SCHEMBL5327645
    • SCHEMBL6524121
    • SCHEMBL19180195
    • SCHEMBL29350358
    • GTPL10047
    • KBio3_002949
    • HMS1789O22
    • HMS2235E10
    • HMS3369B02
    • HMS3651I18
    • HMS3749E07
    • INDOLE-3-CARBINOL [VANDF]
    • HY-N0170
    • INDOLE-3-CARBINOL [WHO-DD]
    • Tox21_400055
    • CCG-38786
    • EBC-13332
    • HSCI1_000097
    • NSC525801
    • s2313
    • SBB004095
    • AKOS001075120
    • AC-7583
    • CS-7780
    • DB12881
    • FI02853
    • GS-0916
    • SB14958
    • SDCCGMLS-0065970.P001
    • SDCCGMLS-0065970.P002
    • SMP2_000172
    • NCGC00090701-01
    • NCGC00090701-02
    • NCGC00090701-03
    • NCGC00090701-04
    • NCGC00090701-05
    • NCGC00090701-07
    • CAS-700-06-1
    • SY015976
    • DB-011567
    • DB-228661
    • NS00005466
    • ST50308202
    • SW219849-1
    • EN300-18594
    • 00I061
    • I-2100
    • A836732
    • F045221
    • SR-01000838318
    • Q1770257
    • SR-01000838318-3
    • BRD-K01815685-001-02-3
    • BRD-K01815685-001-07-2
    • BRD-K01815685-001-15-5
    • Z85923165
    • FXK
    • 700-06-1

  • Applications

    Indole-3-Carbinol (CAS 700-06-1) is primarily used as a synthetic building block for constructing complex indole compounds, serving as a core precursor in pharmaceutical and agrochemical development. In organic synthesis R&D, it is commonly used as a starting material to prepare indole derivatives with potential activity and as a reference substrate for method development. In cosmetics and personal care, I3C can be considered a precursor for indole-based actives in formulation development. Additionally, it is employed in research and development efforts related to process chemistry where the indole scaffold underpins multifunctional compounds. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 85.27
    methanol 90.64
    isopropanol 68.42
    water 6.07
    ethyl acetate 40.55
    n-propanol 75.15
    acetone 86.16
    n-butanol 61.66
    acetonitrile 35.9
    DMF 242.3
    toluene 3.1
    isobutanol 57.14
    1,4-dioxane 55.38
    methyl acetate 42.42
    THF 149.37
    2-butanone 56.64
    n-pentanol 51.26
    sec-butanol 49.76
    n-hexane 1.3
    ethylene glycol 57.99
    NMP 90.28
    cyclohexane 0.88
    DMSO 220.81
    n-butyl acetate 24.17
    n-octanol 25.61
    chloroform 24.07
    n-propyl acetate 28.81
    acetic acid 76.12
    dichloromethane 35.1
    cyclohexanone 52.76
    propylene glycol 44.49
    isopropyl acetate 22.43
    DMAc 119.01
    2-ethoxyethanol 102.06
    isopentanol 49.76
    n-heptane 3.19
    ethyl formate 41.96
    1,2-dichloroethane 23.59
    n-hexanol 48.28
    2-methoxyethanol 159.01
    isobutyl acetate 20.6
    tetrachloromethane 7.09
    n-pentyl acetate 23.89
    transcutol 133.79
    n-heptanol 32.72
    ethylbenzene 4.29
    MIBK 33.5
    2-propoxyethanol 89.69
    tert-butanol 68.23
    MTBE 24.33
    2-butoxyethanol 61.15
    propionic acid 48.57
    o-xylene 4.5
    formic acid 60.09
    diethyl ether 24.1
    m-xylene 5.48
    p-xylene 7.12
    chlorobenzene 8.5
    dimethyl carbonate 28.23
    n-octane 1.86
    formamide 108.19
    cyclopentanone 99.65
    2-pentanone 52.58
    anisole 18.2
    cyclopentyl methyl ether 35.44
    gamma-butyrolactone 106.46
    1-methoxy-2-propanol 120.27
    pyridine 28.14
    3-pentanone 31.85
    furfural 66.83
    n-dodecane 1.67
    diethylene glycol 93.76
    diisopropyl ether 8.36
    tert-amyl alcohol 44.87
    acetylacetone 50.75
    n-hexadecane 1.81
    acetophenone 25.04
    methyl propionate 44.17
    isopentyl acetate 22.93
    trichloroethylene 42.02
    n-nonanol 23.22
    cyclohexanol 25.81
    benzyl alcohol 27.64
    2-ethylhexanol 24.19
    isooctanol 27.61
    dipropyl ether 22.58
    1,2-dichlorobenzene 10.95
    ethyl lactate 28.82
    propylene carbonate 49.23
    n-methylformamide 122.3
    2-pentanol 35.05
    n-pentane 1.3
    1-propoxy-2-propanol 58.12
    1-methoxy-2-propyl acetate 34.28
    2-(2-methoxypropoxy) propanol 45.66
    mesitylene 4.74
    ε-caprolactone 44.68
    p-cymene 7.37
    epichlorohydrin 102.17
    1,1,1-trichloroethane 17.35
    2-aminoethanol 84.39
    morpholine-4-carbaldehyde 91.04
    sulfolane 119.75
    2,2,4-trimethylpentane 1.34
    2-methyltetrahydrofuran 62.42
    n-hexyl acetate 29.26
    isooctane 1.49
    2-(2-butoxyethoxy)ethanol 66.15
    sec-butyl acetate 17.45
    tert-butyl acetate 23.4
    decalin 1.33
    glycerin 83.07
    diglyme 109.77
    acrylic acid 43.15
    isopropyl myristate 14.01
    n-butyric acid 59.9
    acetyl acetate 19.45
    di(2-ethylhexyl) phthalate 17.13
    ethyl propionate 26.38
    nitromethane 115.5
    1,2-diethoxyethane 37.66
    benzonitrile 20.65
    trioctyl phosphate 15.56
    1-bromopropane 11.45
    gamma-valerolactone 93.84
    n-decanol 18.59
    triethyl phosphate 14.09
    4-methyl-2-pentanol 24.78
    propionitrile 33.84
    vinylene carbonate 38.22
    1,1,2-trichlorotrifluoroethane 61.4
    DMS 21.48
    cumene 5.72
    2-octanol 21.01
    2-hexanone 35.11
    octyl acetate 18.9
    limonene 10.07
    1,2-dimethoxyethane 98.74
    ethyl orthosilicate 13.42
    tributyl phosphate 14.96
    diacetone alcohol 53.26
    N,N-dimethylaniline 17.73
    acrylonitrile 43.37
    aniline 12.62
    1,3-propanediol 93.98
    bromobenzene 6.06
    dibromomethane 16.16
    1,1,2,2-tetrachloroethane 32.02
    2-methyl-cyclohexyl acetate 20.2
    tetrabutyl urea 24.36
    diisobutyl methanol 15.45
    2-phenylethanol 29.55
    styrene 4.03
    dioctyl adipate 20.79
    dimethyl sulfate 44.34
    ethyl butyrate 23.05
    methyl lactate 40.64
    butyl lactate 27.78
    diethyl carbonate 15.38
    propanediol butyl ether 49.24
    triethyl orthoformate 16.84
    p-tert-butyltoluene 6.85
    methyl 4-tert-butylbenzoate 33.03
    morpholine 69.44
    tert-butylamine 28.95
    n-dodecanol 14.72
    dimethoxymethane 107.53
    ethylene carbonate 32.85
    cyrene 52.91
    2-ethoxyethyl acetate 35.04
    2-ethylhexyl acetate 16.36
    1,2,4-trichlorobenzene 13.72
    4-methylpyridine 22.31
    dibutyl ether 17.48
    2,6-dimethyl-4-heptanol 15.45
    DEF 55.87
    dimethyl isosorbide 58.05
    tetrachloroethylene 24.26
    eugenol 41.56
    triacetin 29.1
    span 80 38.74
    1,4-butanediol 55.57
    1,1-dichloroethane 19.64
    2-methyl-1-pentanol 37.59
    methyl formate 80.63
    2-methyl-1-butanol 45.14
    n-decane 2.33
    butyronitrile 33.54
    3,7-dimethyl-1-octanol 20.56
    1-chlorooctane 9.47
    1-chlorotetradecane 4.49
    n-nonane 2.2
    undecane 1.94
    tert-butylcyclohexane 1.69
    cyclooctane 0.64
    cyclopentanol 48.8
    tetrahydropyran 35.84
    tert-amyl methyl ether 18.99
    2,5,8-trioxanonane 78.33
    1-hexene 6.2
    2-isopropoxyethanol 67.6
    2,2,2-trifluoroethanol 40.32
    methyl butyrate 35.94

    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