2-Hydroxymethyl-2-nitro-1,3-propanediol

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  • Identifiers

    CAS number
    126-11-4

    Molecular formula
    C4H9NO5

    SMILES
    C(C(CO)(CO)[N+](=O)[O-])O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 49.64%
    Sweet 47.18%
    Fruity 31.83%
    Alcoholic 21.73%
    Buttery 21.12%
    Milky 19.26%
    Savory 18.5%
    Cooling 18.24%
    Bitter 18.02%
    Mint 17.85%

     

    Flavor
    Odorless 62.59%
    Bitter 32.07%
    Very mild 27.57%
    Sweet-like 26.6%
    Bland 25.89%
    Mild 25.22%
    Sweet 22.79%
    Yeast 20.95%
    Very slight 19.4%
    Cardboard 18.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.2

    pKa est.
    6.21 (neutral)

    Molecular weight
    151.12 g/mol

    Melting point expt.

    • 214 °C (pure)
    • MP: 180 °C (usual lab product); 175-176 °C (technical grade)

    Flash point

    • 181.89 ˚C est.

    Solubility expt.

    • Soluble in polar solvents such as methanol and isopropanol. Insoluble in non-polar solvents such as aliphatic and aromatic hydrocarbons.
    • Freely soluble in alcohols, sparingly soluble in benzene
    • Freely soluble in alcohols, sparingly soluble in benzene
    • In water, 2.20X10+6 mg/L at 20 °C

  • Synonyms

    • Tris(hydroxymethyl)nitromethane
    • 126-11-4
    • 2-(Hydroxymethyl)-2-nitropropane-1,3-diol
    • 2-(Hydroxymethyl)-2-nitro-1,3-propanediol
    • Cimcool wafers
    • Trimethylolnitromethane
    • Tris nitro
    • 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
    • Nitroisobutylglycerol
    • Isobutylglycerol, nitro-
    • Trihydroxymethylnitromethane
    • Methane, trimethylolnitro-
    • Nitrotris(hydroxymethyl)methane
    • 2-(Hydroxymethyl)-2-nitropropanediol
    • Caswell No. 495
    • Nitromethylidynetrimethanol
    • 2-Nitro-2-(hydroxymethyl)-1,3-propanediol
    • 1,1,1-Tris(hydroxymethyl)nitromethane
    • 2-HYDROXYMETHYL-2-NITRO-1,3-PROPANEDIOL
    • NSC 17675
    • HSDB 6810
    • 2-Hydroxymethyl-2-nitropropane-1,3-diol
    • EINECS 204-769-5
    • MFCD00007395
    • tris-hydroxymethylnitromethane
    • EPA Pesticide Chemical Code 083902
    • 3E794G4ZRB
    • DTXSID8027034
    • AI3-02259
    • NSC-17675
    • tris hydroxymethyl nitromethane
    • DTXCID207034
    • 2-(Hydroxymethyl)-2 nitro-1,3-propanediol
    • TRIS(HYDROXYMETHYL)NITROMETHANE [MI]
    • WLN: WNX1Q1Q1Q
    • 1,3-PROPANEDIOL, 2-(HYDROXYMETHYL)-2-NITRO
    • 2-HYDROXYMETHYL-2-NITRO-1,3-PROPANEDIOL [HSDB]
    • 1, 2-(hydroxymethyl)-2-nitro-
    • 1,1-Tris(hydroxymethyl)nitromethane
    • CAS-126-11-4
    • UNII-3E794G4ZRB
    • Nitrotrimethylolmethane
    • Isobutylglycerol, Nitro
    • Methane, trimethylolnitro
    • 2-(Hydroxymethyl)-2-nitro- 1,3-propanediol
    • trishydroxymethylnitromethane
    • Nitromethylidynetri(methanol)
    • SCHEMBL22312
    • tris(hydroxymethyl) nitromethane
    • CHEMBL1895497
    • tris (hydroxymethyl) nitromethane
    • 2(Hydroxymethyl)2nitropropanediol
    • NSC2344
    • 2Hydroxymethyl2nitropropane1,3diol
    • AAA12611
    • NSC-2344
    • NSC17675
    • Tox21_200441
    • Tox21_300295
    • AC7921
    • 1,1,1Tris(hydroxymethyl)nitromethane
    • 2Nitro2(hydroxymethyl)1,3propanediol
    • Tris(hydroxymethyl)nitromethane, 98%
    • AKOS000278326
    • S.S.T sump saver tablets (Salt/Mix)
    • CS-W018127
    • USEPA/OPP Pesticide Code: 083902
    • NCGC00164036-01
    • NCGC00164036-02
    • NCGC00164036-03
    • NCGC00254029-01
    • NCGC00257995-01
    • AS-17516
    • SY062183
    • DB-041809
    • H0271
    • NS00006396
    • TRIS-HYDROXYMETHYLNITROMETHANE [INCI]
    • EN300-17934
    • Q10866600
    • Z57124105
    • F0001-0384

  • Applications

    2-Hydroxymethyl-2-nitro-1,3-propanediol, CAS 126-11-4, is used as a chemical intermediate in the synthesis of polyols for polymers and in polyurethane or epoxy systems; it can serve as a precursor for coating and paint formulations based on polyols, and may participate as a functional component in adhesive formulations; it is commonly evaluated as an intermediate in industrial chemical manufacturing to access specialty polyols and resins. The exact use depends on process conditions and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.27
    methanol 14.47
    isopropanol 2.94
    water 64.04
    ethyl acetate 0.49
    n-propanol 3.74
    acetone 2.32
    n-butanol 2.86
    acetonitrile 0.68
    DMF 87.14
    toluene 0.09
    isobutanol 2.63
    1,4-dioxane 2.29
    methyl acetate 0.76
    THF 5.08
    2-butanone 2.13
    n-pentanol 1.79
    sec-butanol 2.74
    n-hexane 0.14
    ethylene glycol 22.52
    NMP 100.73
    cyclohexane 0.24
    DMSO 158.7
    n-butyl acetate 0.59
    n-octanol 1.57
    chloroform 0.35
    n-propyl acetate 0.58
    acetic acid 9.88
    dichloromethane 0.5
    cyclohexanone 4.22
    propylene glycol 16.39
    isopropyl acetate 0.61
    DMAc 57.97
    2-ethoxyethanol 10.85
    isopentanol 2.59
    n-heptane 0.33
    ethyl formate 1.12
    1,2-dichloroethane 0.65
    n-hexanol 1.59
    2-methoxyethanol 24.73
    isobutyl acetate 0.4
    tetrachloromethane 0.21
    n-pentyl acetate 0.83
    transcutol 18.77
    n-heptanol 1.85
    ethylbenzene 0.12
    MIBK 2.32
    2-propoxyethanol 6.96
    tert-butanol 4.42
    MTBE 1.05
    2-butoxyethanol 5.46
    propionic acid 5.06
    o-xylene 0.28
    formic acid 51.19
    diethyl ether 0.68
    m-xylene 0.21
    p-xylene 0.18
    chlorobenzene 0.1
    dimethyl carbonate 1.35
    n-octane 0.15
    formamide 48.93
    cyclopentanone 6.44
    2-pentanone 1.98
    anisole 0.43
    cyclopentyl methyl ether 2.03
    gamma-butyrolactone 8.0
    1-methoxy-2-propanol 16.8
    pyridine 0.78
    3-pentanone 1.71
    furfural 7.28
    n-dodecane 0.09
    diethylene glycol 15.34
    diisopropyl ether 0.44
    tert-amyl alcohol 4.28
    acetylacetone 2.58
    n-hexadecane 0.1
    acetophenone 1.22
    methyl propionate 1.46
    isopentyl acetate 0.72
    trichloroethylene 0.78
    n-nonanol 1.52
    cyclohexanol 2.71
    benzyl alcohol 1.08
    2-ethylhexanol 1.15
    isooctanol 1.64
    dipropyl ether 1.03
    1,2-dichlorobenzene 0.22
    ethyl lactate 2.97
    propylene carbonate 2.92
    n-methylformamide 22.65
    2-pentanol 1.89
    n-pentane 0.19
    1-propoxy-2-propanol 5.15
    1-methoxy-2-propyl acetate 2.05
    2-(2-methoxypropoxy) propanol 7.83
    mesitylene 0.28
    ε-caprolactone 4.11
    p-cymene 0.39
    epichlorohydrin 3.4
    1,1,1-trichloroethane 0.24
    2-aminoethanol 21.2
    morpholine-4-carbaldehyde 33.42
    sulfolane 53.03
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 2.32
    n-hexyl acetate 1.25
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 8.55
    sec-butyl acetate 0.46
    tert-butyl acetate 1.45
    decalin 0.13
    glycerin 45.33
    diglyme 13.16
    acrylic acid 7.7
    isopropyl myristate 0.66
    n-butyric acid 3.32
    acetyl acetate 0.48
    di(2-ethylhexyl) phthalate 1.34
    ethyl propionate 0.71
    nitromethane 9.35
    1,2-diethoxyethane 1.47
    benzonitrile 0.47
    trioctyl phosphate 1.28
    1-bromopropane 0.3
    gamma-valerolactone 13.75
    n-decanol 1.08
    triethyl phosphate 1.31
    4-methyl-2-pentanol 1.62
    propionitrile 0.73
    vinylene carbonate 2.1
    1,1,2-trichlorotrifluoroethane 13.28
    DMS 1.16
    cumene 0.19
    2-octanol 1.15
    2-hexanone 1.21
    octyl acetate 0.83
    limonene 0.79
    1,2-dimethoxyethane 7.76
    ethyl orthosilicate 1.12
    tributyl phosphate 1.23
    diacetone alcohol 7.4
    N,N-dimethylaniline 1.12
    acrylonitrile 1.17
    aniline 0.44
    1,3-propanediol 14.37
    bromobenzene 0.06
    dibromomethane 0.36
    1,1,2,2-tetrachloroethane 1.11
    2-methyl-cyclohexyl acetate 1.27
    tetrabutyl urea 2.94
    diisobutyl methanol 1.19
    2-phenylethanol 1.0
    styrene 0.1
    dioctyl adipate 1.39
    dimethyl sulfate 8.43
    ethyl butyrate 0.85
    methyl lactate 7.65
    butyl lactate 2.71
    diethyl carbonate 0.56
    propanediol butyl ether 9.07
    triethyl orthoformate 1.08
    p-tert-butyltoluene 0.45
    methyl 4-tert-butylbenzoate 3.97
    morpholine 5.29
    tert-butylamine 1.96
    n-dodecanol 0.78
    dimethoxymethane 8.32
    ethylene carbonate 1.44
    cyrene 17.61
    2-ethoxyethyl acetate 1.24
    2-ethylhexyl acetate 0.57
    1,2,4-trichlorobenzene 0.35
    4-methylpyridine 0.7
    dibutyl ether 0.77
    2,6-dimethyl-4-heptanol 1.19
    DEF 7.62
    dimethyl isosorbide 10.78
    tetrachloroethylene 0.89
    eugenol 4.22
    triacetin 2.57
    span 80 6.2
    1,4-butanediol 6.95
    1,1-dichloroethane 0.22
    2-methyl-1-pentanol 1.74
    methyl formate 7.49
    2-methyl-1-butanol 2.73
    n-decane 0.16
    butyronitrile 0.67
    3,7-dimethyl-1-octanol 1.48
    1-chlorooctane 0.39
    1-chlorotetradecane 0.19
    n-nonane 0.16
    undecane 0.12
    tert-butylcyclohexane 0.13
    cyclooctane 0.14
    cyclopentanol 4.02
    tetrahydropyran 1.16
    tert-amyl methyl ether 1.65
    2,5,8-trioxanonane 11.73
    1-hexene 0.22
    2-isopropoxyethanol 4.98
    2,2,2-trifluoroethanol 10.8
    methyl butyrate 1.31

    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