Bitolylene diisocyanate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    91-97-4

    Molecular formula
    C16H12N2O2

    SMILES
    CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)C)N=C=O

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Bitter 33.68%
    Floral 30.38%
    Sweet 28.67%
    Spicy 28.44%
    Pungent 28.2%
    Almond 27.04%
    Nutty 26.9%
    Green 26.48%
    Burnt 24.49%
    Roasted 24.36%

     

    Flavor
    Bitter 75.82%
    Odorless 25.84%
    Nitrile 22.9%
    Bread crust 21.17%
    Very strong 21.13%
    Roasted peanuts 20.44%
    Indole 20.33%
    Taco 20.17%
    Red hots 19.78%
    Orange flower 19.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    6.23 (neutral)

    Molecular weight
    264.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    406°C

    Flash point

    • 193.03 ˚C est.

  • Synonyms

    • 91-97-4
    • 4,4'-Diisocyanato-3,3'-dimethylbiphenyl
    • Bitolylene diisocyanate
    • 3,3'-Dimethyl-4,4'-biphenylene diisocyanate
    • Nacconate 200
    • 3,3'-Dimethyl-4,4'-diphenylene diisocyanate
    • 3,3'-Bitolylene-4,4'-diisocyanate
    • 1,1'-BIPHENYL, 4,4'-DIISOCYANATO-3,3'-DIMETHYL-
    • 4,4'-Diisocyanato-3,3'-bitolyl
    • NSC 9599
    • CCRIS 8907
    • 3,3'-Dimethylbiphenyl 4,4'-diisocyanate
    • 3,3'-Dimethyl-4,4'-biphenylene isocyanate
    • EINECS 202-112-7
    • UNII-9L950NB0HN
    • 3,3'-Dimethyl-4,4'-biphenylylene diisocyanate
    • BRN 2743710
    • 9L950NB0HN
    • Isocyanic acid, 3,3'-dimethyl-4,4'-biphenylene ester
    • NSC-9599
    • Isocyanic acid, 3,3'-dimethyl-4,4'-biphenylylene ester
    • 3,3'-Dimethyl-4,4'-diphenylenediisocyanate
    • DTXSID7041463
    • EC 202-112-7
    • 4-13-00-00424 (Beilstein Handbook Reference)
    • 3,3'-Dimethyl-4,4'-diphenylenediisocyanate [Diisocyanates]
    • 3,3'-DIMETHYL-4,4'-DIPHENYLENEDIISOCYANATE (DIISOCYANATES)
    • RefChem:120555
    • DTXCID5021463
    • isocyanic acid, 3,3'-dimethyl-4,4'-biphenylylene ester (7CI,8CI)
    • 202-112-7
    • ICLCCFKUSALICQ-UHFFFAOYSA-N
    • 4,4'-Diisocyanato-3,3'-dimethyl-1,1'-biphenyl
    • 4,4-Diisocyanato-3,3-dimethyl-1,1-biphenyl
    • 3,3'-Dimethylbiphenyl-4,4'-diyl diisocyanate
    • 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
    • MFCD00019908
    • 4,3'-bitolyl
    • 3,4'-biphenylene isocyanate
    • SCHEMBL48414
    • 3,4'-diphenylene diisocyanate
    • 3,4'-biphenylylene diisocyanate
    • SCHEMBL29351907
    • SCHEMBL29500358
    • NSC9599
    • WLN: OCNR B1 DR C1 DNCO
    • 1-isocyanato-4-(4-isocyanato-3-methyl-phenyl)-2-methyl-benzene
    • AKOS015841996
    • 1, 4,4'-diisocyanato-3,3'-dimethyl-
    • 3,3'-dimethyl-4,4'-diisocyanatobiphenyl
    • AS-65379
    • 3,3'-dimethyl-4,4'-diisocyanatobi-phenyl
    • D2051
    • NS00001806
    • 91D974
    • D89984
    • 4,4'-Diisocyanato-3,3'-dimethyl-1,1'-biphenyl #
    • Isocyanic acid,3'-dimethyl-4,4'-biphenylene ester
    • 3,30-DIMETHYL-4,40-BIPHENYLENE DIISOCYANATE
    • 4,4\'-Diisocyanato-3,3\'-dimethyl-1,1\'-biphenyl
    • Isocyanic acid,3'-dimethyl-4,4'-biphenylylene ester
    • Q27272702
    • 3,3 inverted exclamation marka-Dimethylbiphenyl 4,4 inverted exclamation marka-diisocyanate
    • 91-97-4

  • Applications

    Bitolylene diisocyanate is an aromatic diisocyanate used as a building block in polyurethane chemistry. In industrial manufacturing, it is commonly used to prepare polyurethane prepolymers and resins for coatings and inks, adhesives, and elastomers, as well as in rigid and flexible foam formulations; it can serve as a crosslinking/chain-extending monomer to improve hardness, chemical resistance, and adhesion in polyurethane systems, and is utilized in polyurethane plastics and specialty coatings where higher functionality is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.26
    methanol 2.25
    isopropanol 1.48
    water 0.0
    ethyl acetate 6.9
    n-propanol 2.08
    acetone 11.13
    n-butanol 1.73
    acetonitrile 3.13
    DMF 45.36
    toluene 7.13
    isobutanol 1.31
    1,4-dioxane 11.91
    methyl acetate 8.46
    THF 54.08
    2-butanone 16.48
    n-pentanol 2.16
    sec-butanol 1.72
    n-hexane 0.26
    ethylene glycol 0.31
    NMP 27.36
    cyclohexane 0.13
    DMSO 25.25
    n-butyl acetate 9.56
    n-octanol 0.91
    chloroform 49.72
    n-propyl acetate 6.79
    acetic acid 2.73
    dichloromethane 53.35
    cyclohexanone 15.53
    propylene glycol 0.59
    isopropyl acetate 6.25
    DMAc 60.72
    2-ethoxyethanol 7.75
    isopentanol 2.11
    n-heptane 0.17
    ethyl formate 3.84
    1,2-dichloroethane 32.96
    n-hexanol 2.76
    2-methoxyethanol 9.8
    isobutyl acetate 5.11
    tetrachloromethane 1.87
    n-pentyl acetate 5.58
    transcutol 16.15
    n-heptanol 1.82
    ethylbenzene 5.15
    MIBK 8.45
    2-propoxyethanol 12.73
    tert-butanol 2.91
    MTBE 5.82
    2-butoxyethanol 6.9
    propionic acid 2.04
    o-xylene 4.05
    formic acid 1.1
    diethyl ether 5.27
    m-xylene 3.9
    p-xylene 6.66
    chlorobenzene 9.36
    dimethyl carbonate 6.62
    n-octane 0.14
    formamide 4.06
    cyclopentanone 32.54
    2-pentanone 10.56
    anisole 13.71
    cyclopentyl methyl ether 9.27
    gamma-butyrolactone 25.03
    1-methoxy-2-propanol 8.2
    pyridine 25.58
    3-pentanone 9.63
    furfural 23.45
    n-dodecane 0.14
    diethylene glycol 5.92
    diisopropyl ether 1.61
    tert-amyl alcohol 3.02
    acetylacetone 15.17
    n-hexadecane 0.17
    acetophenone 13.55
    methyl propionate 8.97
    isopentyl acetate 10.56
    trichloroethylene 77.1
    n-nonanol 1.25
    cyclohexanol 1.29
    benzyl alcohol 6.46
    2-ethylhexanol 2.52
    isooctanol 1.84
    dipropyl ether 5.16
    1,2-dichlorobenzene 10.69
    ethyl lactate 4.15
    propylene carbonate 9.23
    n-methylformamide 7.72
    2-pentanol 1.24
    n-pentane 0.09
    1-propoxy-2-propanol 8.46
    1-methoxy-2-propyl acetate 14.49
    2-(2-methoxypropoxy) propanol 9.44
    mesitylene 2.16
    ε-caprolactone 11.21
    p-cymene 3.13
    epichlorohydrin 60.23
    1,1,1-trichloroethane 16.66
    2-aminoethanol 1.08
    morpholine-4-carbaldehyde 25.04
    sulfolane 33.84
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 16.61
    n-hexyl acetate 5.15
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 8.95
    sec-butyl acetate 5.88
    tert-butyl acetate 9.65
    decalin 0.4
    glycerin 1.27
    diglyme 24.01
    acrylic acid 2.31
    isopropyl myristate 3.39
    n-butyric acid 3.58
    acetyl acetate 4.64
    di(2-ethylhexyl) phthalate 3.98
    ethyl propionate 7.57
    nitromethane 11.83
    1,2-diethoxyethane 10.59
    benzonitrile 7.35
    trioctyl phosphate 2.18
    1-bromopropane 10.93
    gamma-valerolactone 34.32
    n-decanol 1.08
    triethyl phosphate 6.05
    4-methyl-2-pentanol 1.42
    propionitrile 4.16
    vinylene carbonate 8.32
    1,1,2-trichlorotrifluoroethane 21.64
    DMS 9.21
    cumene 3.45
    2-octanol 1.2
    2-hexanone 10.59
    octyl acetate 3.44
    limonene 3.04
    1,2-dimethoxyethane 24.29
    ethyl orthosilicate 5.92
    tributyl phosphate 3.29
    diacetone alcohol 10.88
    N,N-dimethylaniline 10.45
    acrylonitrile 7.24
    aniline 6.14
    1,3-propanediol 1.96
    bromobenzene 12.45
    dibromomethane 26.6
    1,1,2,2-tetrachloroethane 51.4
    2-methyl-cyclohexyl acetate 8.59
    tetrabutyl urea 5.99
    diisobutyl methanol 2.27
    2-phenylethanol 8.36
    styrene 6.24
    dioctyl adipate 5.59
    dimethyl sulfate 14.97
    ethyl butyrate 8.11
    methyl lactate 4.38
    butyl lactate 4.69
    diethyl carbonate 5.66
    propanediol butyl ether 3.06
    triethyl orthoformate 7.22
    p-tert-butyltoluene 2.97
    methyl 4-tert-butylbenzoate 11.27
    morpholine 16.3
    tert-butylamine 1.51
    n-dodecanol 0.9
    dimethoxymethane 24.7
    ethylene carbonate 5.6
    cyrene 10.18
    2-ethoxyethyl acetate 9.55
    2-ethylhexyl acetate 8.68
    1,2,4-trichlorobenzene 14.27
    4-methylpyridine 19.06
    dibutyl ether 3.07
    2,6-dimethyl-4-heptanol 2.27
    DEF 13.24
    dimethyl isosorbide 24.95
    tetrachloroethylene 21.93
    eugenol 11.57
    triacetin 6.96
    span 80 4.94
    1,4-butanediol 0.88
    1,1-dichloroethane 16.95
    2-methyl-1-pentanol 2.77
    methyl formate 6.24
    2-methyl-1-butanol 1.74
    n-decane 0.2
    butyronitrile 3.78
    3,7-dimethyl-1-octanol 1.73
    1-chlorooctane 1.22
    1-chlorotetradecane 0.7
    n-nonane 0.15
    undecane 0.16
    tert-butylcyclohexane 0.46
    cyclooctane 0.07
    cyclopentanol 2.19
    tetrahydropyran 9.56
    tert-amyl methyl ether 5.43
    2,5,8-trioxanonane 17.2
    1-hexene 2.05
    2-isopropoxyethanol 5.86
    2,2,2-trifluoroethanol 1.43
    methyl butyrate 9.1

    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