N-Nitrosodiethanolamine

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  • Identifiers

    CAS number
    1116-54-7

    Molecular formula
    C4H10N2O3

    SMILES
    C(CO)N(CCO)N=O

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 49.25%
    Sweet 43.4%
    Fishy 37.23%
    Savory 22.16%
    Alcoholic 21.6%
    Oily 18.49%
    Fresh 16.55%
    Meaty 15.99%
    Cooling 15.48%
    Pungent 15.31%

     

    Flavor
    Odorless 58.71%
    Bitter 31.38%
    Sweet-like 25.92%
    Mild 25.89%
    Bland 22.86%
    Very slight 21.44%
    Yeast 21.23%
    Cardboard 20.37%
    Very mild 20.08%
    Formyl 19.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.5

    pKa est.
    7.25 (neutral)

    Molecular weight
    134.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 237 °F at 1.5 mmHg (NTP, 1992)
    • 114 °C at 1.4 mm Hg
    • 237 °F at 1.5 mmHg

    Flash point

    • 162.96 ˚C est.

    Solubility expt.

    • greater than or equal to 100 mg/mL at 68.9 °F (NTP, 1992)
    • Miscible with water in all proportions; soluble in polar organic solvents; insoluble in non-polar organic solvents

  • Synonyms

    • N-NITROSODIETHANOLAMINE
    • 1116-54-7
    • Ndela
    • Diethanolnitrosamine
    • Diethanolnitrosoamine
    • Nitrosodiethanolamine
    • Nitrosoimino diethanol
    • 2,2'-(Nitrosoimino)bisethanol
    • N-Nitrosoaminodiethanol
    • Diaethanolnitrosamin
    • N,N-Diethanolnitrosamine
    • N,N-bis(2-hydroxyethyl)nitrous amide
    • RCRA waste number U173
    • Ethanol, N-nitrosoiminodi-
    • NITROSOBIS(2-HYDROXYETHYL)AMINE
    • N-Nitrosodiaethanolamin
    • NCI-C55583
    • Ethanol, 2,2'-(nitrosoimino)bis-
    • 2,2'-Iminodi-N-nitrosoethanol
    • Ethanol, 2,2'-nitrosiminodi-
    • N-Nitrosobis(2-hydroxyethyl)amine
    • Diaethanolnitrosamin [German]
    • CCRIS 463
    • Bis(beta-hydroxyethyl)nitrosamine
    • Di-(2-hydroxyethyl)-nitrosamine
    • N-Nitrosodiaethanolamin [German]
    • HSDB 4180
    • Diethylamine, 2,2'-dihydroxy-N-nitroso-
    • 2,2'-nitrosiminodiethanol
    • EINECS 214-237-4
    • BRN 1762620
    • DTXSID7021027
    • Bis(beta-hydroxyaethyl)nitrosamin
    • Bis(beta-hydroxyaethyl)nitrosamin [German]
    • 30YI1289VY
    • 2,2'-(nitrosoimino)diethanol
    • DTXCID501027
    • CHEBI:82357
    • NITROSODIETHANOLAMINE, N-
    • 3-04-00-00721 (Beilstein Handbook Reference)
    • N-NITROSODIETHANOLAMINE [MI]
    • N-NITROSODIETHANOLAMINE [HSDB]
    • N-NITROSODIETHANOLAMINE [IARC]
    • DI-(2-HYDROXYETHYL)NITROSAMINE
    • TROLAMINE IMPURITY C [EP IMPURITY]
    • 2,2'-(Nitrosoimino)diethanol (N-Nitrosodiethanolamine)
    • 2,2'-(nitrosoimino) bis(ethanol)
    • 2,2'-(nitrosoimino) bis[ethanol]
    • DIAETHANOLNITROSAMIN (GERMAN)
    • N-NITROSODIETHANOLAMINE (IARC)
    • N-NITROSODIAETHANOLAMIN (GERMAN)
    • Nitrosoiminodiethanol
    • TROLAMINE IMPURITY C (EP IMPURITY)
    • N-nitrosoiminodiethanol
    • BIS(BETA-HYDROXYAETHYL)NITROSAMIN (GERMAN)
    • RCRA waste no. U173
    • UNII-30YI1289VY
    • 2,2'-dihydroxy-N-nitrosodiethylamine
    • DELNA
    • NNitrosoaminodiethanol
    • NNitrosodiaethanolamin
    • N,NDiethanolnitrosamine
    • n-nitroso-diethanolamine
    • Ethanol, Nnitrosoiminodi
    • 2,2'IminodiNnitrosoethanol
    • Di(2hydroxyethyl)nitrosamine
    • CHEMBL1334
    • Ethanol, 2,2'nitrosiminodi
    • N-NITROSODOETHANOLAMINE
    • 2,2'(Nitrosoimino)bisethanol
    • Bi(2-hydroxyethyl)nitrosoamine
    • NNitrosobis(2hydroxyethyl)amine
    • Bis(betahydroxyaethyl)nitrosamin
    • Bis(betahydroxyethyl)nitrosamine
    • SCHEMBL1288208
    • Ethanol, 2,2'(nitrosoimino)bis
    • Bis(.beta.-hydroxyaethyl)nitrosamin
    • Bis(.beta.-hydroxyethyl)nitrosamine
    • Diethylamine, 2,2'dihydroxyNnitroso
    • Tox21_200283
    • MSK4915-100M
    • N,N-bis(2-hydroxyethyl)nitrous amid
    • n-Nitroso-bis(2-hydroxymethyl)-amine
    • AKOS006228419
    • MSK4915-1000M
    • FN26356
    • diethylamine, 2,2'-dihydroxy-N-nitroso
    • NCGC00091047-01
    • NCGC00091047-02
    • NCGC00257837-01
    • AS-85228
    • CAS-1116-54-7
    • N-Nitrosodiethanolamine, analytical standard
    • N0438
    • NS00002911
    • 2-[(2-hydroxyethyl)(nitroso)amino]ethan-1-ol
    • C19278
    • N50012
    • T71599
    • EN300-7466693
    • N-Nitroso-diethanolamine 100 microg/mL in Methanol
    • Q26840926
    • N-Nitroso-diethanolamine Solution in Methanol, 100_g/mL
    • N-Nitroso-diethanolamine Solution in Methanol, 1000_g/mL
    • 2,2'-(Nitrosoimino)bisethanol;Diethanolnitrosamine;N,N-Diethanolnitrosamine
    • 214-237-4

  • Applications

    N-Nitrosodiethanolamine (CAS 1116-54-7) is primarily regarded as a chemical intermediate in organic synthesis and as a potential nitrosation byproduct in specialized processes, rather than a routine ingredient; in industry it can serve as a precursor to other nitrosamines or be encountered as an impurity in manufacturing workflows. It is commonly identified as an impurity in cosmetics and personal care products due to nitrosation of diethanolamine, necessitating regulatory awareness and impurity controls. In pharmaceutical manufacturing it may be detected as an impurity in drug substances or excipients, requiring compliance with impurity specifications; in research and development it is used in laboratory nitrosation reactions and to study nitrosamine formation mechanisms. In polymer and coatings contexts it may be encountered as an intermediate in the synthesis of specialty chemicals used in various formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.18
    methanol 74.17
    isopropanol 9.66
    water 117.37
    ethyl acetate 3.58
    n-propanol 13.99
    acetone 6.04
    n-butanol 8.73
    acetonitrile 11.67
    DMF 129.98
    toluene 0.81
    isobutanol 7.64
    1,4-dioxane 19.38
    methyl acetate 5.25
    THF 14.18
    2-butanone 4.44
    n-pentanol 5.64
    sec-butanol 6.54
    n-hexane 0.34
    ethylene glycol 62.99
    NMP 154.58
    cyclohexane 0.9
    DMSO 215.99
    n-butyl acetate 2.83
    n-octanol 3.85
    chloroform 8.49
    n-propyl acetate 2.23
    acetic acid 48.01
    dichloromethane 19.17
    cyclohexanone 18.07
    propylene glycol 28.2
    isopropyl acetate 1.88
    DMAc 102.11
    2-ethoxyethanol 22.74
    isopentanol 5.21
    n-heptane 0.67
    ethyl formate 10.84
    1,2-dichloroethane 12.86
    n-hexanol 4.67
    2-methoxyethanol 53.21
    isobutyl acetate 1.38
    tetrachloromethane 1.76
    n-pentyl acetate 2.56
    transcutol 29.68
    n-heptanol 3.52
    ethylbenzene 0.97
    MIBK 1.79
    2-propoxyethanol 16.41
    tert-butanol 7.99
    MTBE 1.94
    2-butoxyethanol 10.3
    propionic acid 24.34
    o-xylene 2.28
    formic acid 133.09
    diethyl ether 1.93
    m-xylene 1.26
    p-xylene 1.52
    chlorobenzene 2.99
    dimethyl carbonate 4.59
    n-octane 0.36
    formamide 108.57
    cyclopentanone 19.0
    2-pentanone 2.65
    anisole 2.84
    cyclopentyl methyl ether 4.23
    gamma-butyrolactone 41.14
    1-methoxy-2-propanol 21.72
    pyridine 11.83
    3-pentanone 3.14
    furfural 53.12
    n-dodecane 0.34
    diethylene glycol 32.9
    diisopropyl ether 0.67
    tert-amyl alcohol 6.36
    acetylacetone 5.22
    n-hexadecane 0.36
    acetophenone 6.08
    methyl propionate 6.12
    isopentyl acetate 2.61
    trichloroethylene 16.16
    n-nonanol 3.68
    cyclohexanol 9.75
    benzyl alcohol 8.24
    2-ethylhexanol 3.09
    isooctanol 2.86
    dipropyl ether 2.39
    1,2-dichlorobenzene 5.8
    ethyl lactate 7.18
    propylene carbonate 18.33
    n-methylformamide 66.55
    2-pentanol 3.15
    n-pentane 0.41
    1-propoxy-2-propanol 9.31
    1-methoxy-2-propyl acetate 5.17
    2-(2-methoxypropoxy) propanol 13.8
    mesitylene 1.37
    ε-caprolactone 21.72
    p-cymene 1.9
    epichlorohydrin 22.42
    1,1,1-trichloroethane 3.21
    2-aminoethanol 52.53
    morpholine-4-carbaldehyde 88.74
    sulfolane 91.73
    2,2,4-trimethylpentane 0.33
    2-methyltetrahydrofuran 7.46
    n-hexyl acetate 3.62
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 14.79
    sec-butyl acetate 1.33
    tert-butyl acetate 2.04
    decalin 0.57
    glycerin 64.2
    diglyme 24.95
    acrylic acid 38.96
    isopropyl myristate 1.88
    n-butyric acid 15.9
    acetyl acetate 3.41
    di(2-ethylhexyl) phthalate 5.01
    ethyl propionate 2.89
    nitromethane 49.12
    1,2-diethoxyethane 4.31
    benzonitrile 8.6
    trioctyl phosphate 3.75
    1-bromopropane 3.15
    gamma-valerolactone 48.02
    n-decanol 2.87
    triethyl phosphate 4.68
    4-methyl-2-pentanol 1.88
    propionitrile 8.5
    vinylene carbonate 22.66
    1,1,2-trichlorotrifluoroethane 45.92
    DMS 5.92
    cumene 1.28
    2-octanol 2.17
    2-hexanone 2.14
    octyl acetate 2.72
    limonene 2.61
    1,2-dimethoxyethane 21.41
    ethyl orthosilicate 3.83
    tributyl phosphate 4.03
    diacetone alcohol 6.83
    N,N-dimethylaniline 4.76
    acrylonitrile 19.5
    aniline 4.76
    1,3-propanediol 34.55
    bromobenzene 2.1
    dibromomethane 8.47
    1,1,2,2-tetrachloroethane 14.61
    2-methyl-cyclohexyl acetate 4.76
    tetrabutyl urea 7.87
    diisobutyl methanol 2.1
    2-phenylethanol 6.2
    styrene 1.09
    dioctyl adipate 5.08
    dimethyl sulfate 18.79
    ethyl butyrate 3.36
    methyl lactate 16.03
    butyl lactate 6.14
    diethyl carbonate 3.51
    propanediol butyl ether 13.4
    triethyl orthoformate 3.97
    p-tert-butyltoluene 1.72
    methyl 4-tert-butylbenzoate 8.76
    morpholine 27.78
    tert-butylamine 3.88
    n-dodecanol 2.31
    dimethoxymethane 15.19
    ethylene carbonate 16.16
    cyrene 25.98
    2-ethoxyethyl acetate 4.3
    2-ethylhexyl acetate 2.37
    1,2,4-trichlorobenzene 7.37
    4-methylpyridine 7.71
    dibutyl ether 1.87
    2,6-dimethyl-4-heptanol 2.1
    DEF 17.73
    dimethyl isosorbide 20.62
    tetrachloroethylene 10.45
    eugenol 11.53
    triacetin 7.41
    span 80 12.85
    1,4-butanediol 19.31
    1,1-dichloroethane 3.89
    2-methyl-1-pentanol 4.5
    methyl formate 33.54
    2-methyl-1-butanol 6.18
    n-decane 0.45
    butyronitrile 6.65
    3,7-dimethyl-1-octanol 3.33
    1-chlorooctane 1.42
    1-chlorotetradecane 0.82
    n-nonane 0.41
    undecane 0.38
    tert-butylcyclohexane 0.41
    cyclooctane 0.41
    cyclopentanol 14.76
    tetrahydropyran 6.63
    tert-amyl methyl ether 2.17
    2,5,8-trioxanonane 23.85
    1-hexene 0.8
    2-isopropoxyethanol 9.64
    2,2,2-trifluoroethanol 34.36
    methyl butyrate 4.71

    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