2,6-Toluene diisocyanate

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  • Identifiers

    CAS number
    91-08-7

    Molecular formula
    C9H6N2O2

    SMILES
    CC1=C(C=CC=C1N=C=O)N=C=O

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Pungent 40.68%
    Odorless 31.35%
    Nutty 29.83%
    Burnt 29.4%
    Bitter 29.3%
    Spicy 26.76%
    Radish 25.79%
    Roasted 25.45%
    Green 24.77%
    Almond 22.55%

    Scent© AI

    Odor threshold

    • Odor Threshold Low: 0.05 [mmHg]. Odor threshold = 50 ppb with about 1/2 of volunteers detecting and identifying the material at 400 ppb
    • Odor recognition in air: 2.10 ppm (purity) /Toluene diisocyanate/

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.16 (neutral)

    Molecular weight
    174.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 68 to 72 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998)
    • 18.3 °C
    • 68-72 °F

    Boiling point

    • 264 to 271 °F at 18 mmHg (EPA, 1998)
    • BP: 129-133 °C at 18 mm Hg
    • Specific gravity: 1.22 at 25 °C; BP: 250 °C; FP: 11.3-13.5 °C /80% 2,4:20% 2,6/
    • 264-271 °F

    Flash point est.
    114.7 ˚C

    Flash point expt.

    • 270 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998)

    Solubility expt.

    • Reaction (NTP, 1992)
    • Decomposes in water
    • Soluble in acetone, benzene

  • Synonyms

    • 2,6-Diisocyanatotoluene
    • 91-08-7
    • Toluene-2,6-diisocyanate
    • 1,3-Diisocyanato-2-methylbenzene
    • 2,6-TOLUENE DIISOCYANATE
    • 2-Methyl-m-phenylene diisocyanate
    • 2,6-TDI
    • Toluene 2,6-diisocyanate
    • m-Tolylene diisocyanate
    • Benzene, 1,3-diisocyanato-2-methyl-
    • meta-Tolylene diisocyanate
    • 2,6-Diisocyanato-1-methylbenzene
    • 2-Methyl-meta-phenylene isocyanate
    • Tolylene 2,6-diisocyanate
    • Tolylene-2,6-diisocyanate
    • Isocyanic acid, 2-methyl-meta-phenylene ester
    • Benzene, 2,6-diisocyanato-1-methyl-
    • CCRIS 3741
    • CHEBI:53557
    • HSDB 5272
    • 1,3-diisocyanato-2-methyl-benzene
    • EINECS 202-039-0
    • BRN 2211546
    • DTXSID2026157
    • Isocyanic acid, 2-methyl-m-phenylene ester
    • 78243HXH5O
    • 2,6-Tolylene diisocyanate
    • DTXCID106157
    • 2-Methyl-m-phenylene isocyanate
    • 4-13-00-00259 (Beilstein Handbook Reference)
    • 2-Methyl-meta-phenylene diisocyanate
    • Toluene diisocy anates
    • 2,6-toluenediisocyanate
    • 2,6-toluene-diisocyanate
    • UNII-78243HXH5O
    • Hylene tic
    • 2,4 + 2,6-Toluenediisocyanate
    • MFCD00002010
    • mTolylene diisocyanate
    • 2,6diisocyanatotoluene
    • 2,6toluene diisocyanate
    • metaTolylene diisocyanates
    • 2,6-Toluenediiosocyanate
    • Tolylene 2,6diisocyanate
    • Hylene TRF (Salt/Mix)
    • Epitope ID:120367
    • 2,6-toluylene diisocyanate
    • toluene, 2,6-diisocyanate
    • Cosmonate TDI (Salt/Mix)
    • SCHEMBL15092
    • 1,3Diisocyanato2methylbenzene
    • 2,6Diisocyanato1methylbenzene
    • 2,6-Toluene diisocyanic acid
    • 2-methyl-meta-phenylene ester
    • 2Methylmetaphenylene isocyanate
    • 2,6-TDI, analytical standard
    • 2,6TDI
    • 1,3-Diisocyanato-2-methylbenzene [Toluenediisocyanates]
    • CHEMBL1443390
    • Benzene, 1,3diisocyanato2methyl
    • Benzene, 2,6diisocyanato1methyl
    • Niax isocyanate TDI (Salt/Mix)
    • Tolylene-2,6-diisocyanate, 97%
    • 2,4-and2,6-Toluene Diisocyanate
    • 2,4-and 2,6-Toluene diisocyanate
    • TOLUENE DIISOCYANATE, MONOMER
    • Tox21_201661
    • 1,3-Diisocyanato-2-methylbenzene #
    • GEO-02330
    • AKOS015842352
    • CAS-91-08-7
    • NCGC00091052-01
    • NCGC00091052-02
    • NCGC00091052-03
    • NCGC00259210-01
    • 2,4 and 2,6-TOLUENE DIISOCYANATE
    • Isocyanic acid, 2methylmetaphenylene ester
    • NS00008174
    • T1153
    • TOLUENE DIISOCYANATE, COMMERCIAL GRADE
    • D92456
    • Q1688256
    • 620-208-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.86
    methanol 7.4
    isopropanol 3.25
    water 0.02
    ethyl acetate 16.26
    n-propanol 4.0
    acetone 27.57
    n-butanol 3.34
    acetonitrile 12.38
    DMF 63.5
    toluene 9.3
    isobutanol 2.51
    1,4-dioxane 21.5
    methyl acetate 20.31
    THF 53.56
    2-butanone 20.47
    n-pentanol 4.14
    sec-butanol 2.75
    n-hexane 0.19
    ethylene glycol 2.21
    NMP 70.3
    cyclohexane 0.13
    DMSO 60.25
    n-butyl acetate 15.73
    n-octanol 4.87
    chloroform 19.97
    n-propyl acetate 11.15
    acetic acid 7.98
    dichloromethane 38.14
    cyclohexanone 23.49
    propylene glycol 1.79
    isopropyl acetate 10.76
    DMAc 53.64
    2-ethoxyethanol 12.47
    isopentanol 3.6
    n-heptane 0.55
    ethyl formate 13.65
    1,2-dichloroethane 24.83
    n-hexanol 6.25
    2-methoxyethanol 22.48
    isobutyl acetate 6.7
    tetrachloromethane 1.65
    n-pentyl acetate 13.04
    transcutol 43.32
    n-heptanol 5.3
    ethylbenzene 5.45
    MIBK 10.5
    2-propoxyethanol 22.13
    tert-butanol 5.39
    MTBE 5.4
    2-butoxyethanol 14.76
    propionic acid 5.85
    o-xylene 6.62
    formic acid 5.86
    diethyl ether 6.13
    m-xylene 7.39
    p-xylene 7.45
    chlorobenzene 15.63
    dimethyl carbonate 16.09
    n-octane 0.37
    formamide 16.06
    cyclopentanone 45.83
    2-pentanone 15.64
    anisole 15.94
    cyclopentyl methyl ether 12.46
    gamma-butyrolactone 60.15
    1-methoxy-2-propanol 14.91
    pyridine 33.81
    3-pentanone 11.44
    furfural 53.92
    n-dodecane 0.59
    diethylene glycol 16.4
    diisopropyl ether 2.37
    tert-amyl alcohol 4.24
    acetylacetone 29.12
    n-hexadecane 0.71
    acetophenone 19.43
    methyl propionate 18.66
    isopentyl acetate 14.76
    trichloroethylene 52.89
    n-nonanol 5.4
    cyclohexanol 3.22
    benzyl alcohol 11.76
    2-ethylhexanol 5.67
    isooctanol 4.71
    dipropyl ether 7.06
    1,2-dichlorobenzene 16.77
    ethyl lactate 8.49
    propylene carbonate 27.48
    n-methylformamide 25.62
    2-pentanol 2.42
    n-pentane 0.15
    1-propoxy-2-propanol 14.9
    1-methoxy-2-propyl acetate 23.3
    2-(2-methoxypropoxy) propanol 20.49
    mesitylene 4.65
    ε-caprolactone 24.35
    p-cymene 6.28
    epichlorohydrin 69.92
    1,1,1-trichloroethane 14.27
    2-aminoethanol 3.74
    morpholine-4-carbaldehyde 49.59
    sulfolane 68.76
    2,2,4-trimethylpentane 0.27
    2-methyltetrahydrofuran 20.8
    n-hexyl acetate 15.71
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 24.19
    sec-butyl acetate 7.64
    tert-butyl acetate 13.38
    decalin 0.6
    glycerin 4.29
    diglyme 42.6
    acrylic acid 7.25
    isopropyl myristate 8.29
    n-butyric acid 8.17
    acetyl acetate 12.06
    di(2-ethylhexyl) phthalate 11.24
    ethyl propionate 11.87
    nitromethane 36.99
    1,2-diethoxyethane 18.07
    benzonitrile 17.57
    trioctyl phosphate 7.24
    1-bromopropane 7.79
    gamma-valerolactone 54.71
    n-decanol 4.74
    triethyl phosphate 9.74
    4-methyl-2-pentanol 2.35
    propionitrile 9.84
    vinylene carbonate 24.03
    1,1,2-trichlorotrifluoroethane 27.74
    DMS 20.83
    cumene 4.52
    2-octanol 3.9
    2-hexanone 12.44
    octyl acetate 10.94
    limonene 6.33
    1,2-dimethoxyethane 28.22
    ethyl orthosilicate 8.59
    tributyl phosphate 8.88
    diacetone alcohol 16.69
    N,N-dimethylaniline 12.31
    acrylonitrile 18.97
    aniline 10.29
    1,3-propanediol 5.35
    bromobenzene 17.03
    dibromomethane 17.19
    1,1,2,2-tetrachloroethane 29.51
    2-methyl-cyclohexyl acetate 13.18
    tetrabutyl urea 14.2
    diisobutyl methanol 4.24
    2-phenylethanol 15.9
    styrene 6.28
    dioctyl adipate 13.22
    dimethyl sulfate 29.79
    ethyl butyrate 12.93
    methyl lactate 11.83
    butyl lactate 10.85
    diethyl carbonate 10.57
    propanediol butyl ether 10.97
    triethyl orthoformate 10.89
    p-tert-butyltoluene 5.94
    methyl 4-tert-butylbenzoate 22.0
    morpholine 21.84
    tert-butylamine 2.46
    n-dodecanol 4.0
    dimethoxymethane 37.23
    ethylene carbonate 16.28
    cyrene 22.11
    2-ethoxyethyl acetate 21.78
    2-ethylhexyl acetate 12.02
    1,2,4-trichlorobenzene 22.02
    4-methylpyridine 28.21
    dibutyl ether 7.0
    2,6-dimethyl-4-heptanol 4.24
    DEF 20.03
    dimethyl isosorbide 44.47
    tetrachloroethylene 15.06
    eugenol 21.97
    triacetin 19.24
    span 80 14.93
    1,4-butanediol 2.75
    1,1-dichloroethane 15.68
    2-methyl-1-pentanol 4.42
    methyl formate 25.29
    2-methyl-1-butanol 2.92
    n-decane 0.7
    butyronitrile 8.15
    3,7-dimethyl-1-octanol 5.36
    1-chlorooctane 3.81
    1-chlorotetradecane 2.42
    n-nonane 0.52
    undecane 0.66
    tert-butylcyclohexane 0.67
    cyclooctane 0.12
    cyclopentanol 5.59
    tetrahydropyran 9.7
    tert-amyl methyl ether 5.56
    2,5,8-trioxanonane 35.72
    1-hexene 1.45
    2-isopropoxyethanol 9.34
    2,2,2-trifluoroethanol 5.26
    methyl butyrate 14.3

    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