Allantoic acid

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  • Identifiers

    CAS number
    99-16-1

    Molecular formula
    C4H8N4O4

    SMILES
    C(C(=O)O)(NC(=O)N)NC(=O)N

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.0%
    Savory 33.5%
    Meaty 22.49%
    Cooked 19.04%
    Cooling 18.47%
    Fishy 18.45%
    Pungent 16.56%
    Sweet 15.31%
    Cheesy 14.5%
    Sulfurous 13.65%

     

    Flavor
    Odorless 64.66%
    Bitter 35.95%
    Mild 29.44%
    Very mild 27.73%
    Bland 26.97%
    Yeast 22.43%
    Sweet-like 21.16%
    Faint 19.88%
    Nitrile 19.53%
    Bread crust 18.94%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -2.6

    pKa est.
    5.77 (weak acid)

    Molecular weight
    176.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    474°C

    Melting point expt.

    • 180 - 181 °C

    Flash point

    • 263.39 ˚C est.

  • Synonyms

    • Allantoic acid
    • 99-16-1
    • Diureidoacetic acid
    • 2,2-bis(carbamoylamino)acetic acid
    • 02WGT7SHWJ
    • Bis((aminocarbonyl)amino)acetic acid
    • Bis[(aminocarbonyl)amino]acetic acid
    • DTXSID3059187
    • CHEBI:30837
    • RefChem:110739
    • DTXCID8049096
    • 202-735-4
    • Acetic acid, bis[(aminocarbonyl)amino]-
    • Allantoicacid
    • MFCD00007949
    • Diureidoacetic acid
    • 102185-22-8
    • 2,2-diureidoacetic acid
    • bis(carbamoylamino)acetic acid
    • acetic acid, bis((aminocarbonyl)amino)-
    • allantonic acid
    • C4H8N4O4
    • EINECS 202-735-4
    • Diureido-acetic acid
    • UNII-02WGT7SHWJ
    • Oprea1_555230
    • SCHEMBL483061
    • orb1694169
    • 2 pound not2-Diureidoacetic acid
    • CS-D1349
    • HY-B1514
    • CCG-51209
    • AKOS015837554
    • Bis[(aminocarbonyl)amino]acetic acid #
    • FA16219
    • BS-33442
    • SY250799
    • DB-007241
    • NS00041382
    • Acetic acid, 2,2-bis((aminocarbonyl)amino)-
    • C00499
    • D86397
    • Q1067123
    • SR-01000640521-1
    • 99-16-1

  • Applications

    Allantoic acid (CAS 99-16-1) is a polar, water-soluble organic acid known primarily as a biochemical metabolite and an intermediate in purine catabolism; in industrial and pharmaceutical contexts it is commonly used as a synthetic intermediate and a precursor for various organic derivatives; in analytical chemistry it can serve as a reference standard for methods that quantify purine-related compounds; it may function as a chelating agent or additive in specialized formulations; and it is used as a laboratory reagent for enzyme analyses and metabolic profiling.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.65
    methanol 3.29
    isopropanol 0.76
    water 9.86
    ethyl acetate 0.22
    n-propanol 0.96
    acetone 0.84
    n-butanol 0.68
    acetonitrile 0.44
    DMF 22.7
    toluene 0.21
    isobutanol 0.47
    1,4-dioxane 3.72
    methyl acetate 0.41
    THF 3.27
    2-butanone 0.53
    n-pentanol 0.43
    sec-butanol 0.52
    n-hexane 0.23
    ethylene glycol 3.93
    NMP 16.29
    cyclohexane 0.29
    DMSO 27.54
    n-butyl acetate 0.29
    n-octanol 0.21
    chloroform 0.13
    n-propyl acetate 0.21
    acetic acid 1.09
    dichloromethane 0.32
    cyclohexanone 1.22
    propylene glycol 2.18
    isopropyl acetate 0.12
    DMAc 16.39
    2-ethoxyethanol 2.46
    isopentanol 0.4
    n-heptane 0.21
    ethyl formate 1.18
    1,2-dichloroethane 0.3
    n-hexanol 0.4
    2-methoxyethanol 7.28
    isobutyl acetate 0.08
    tetrachloromethane 0.09
    n-pentyl acetate 0.15
    transcutol 1.0
    n-heptanol 0.31
    ethylbenzene 0.16
    MIBK 0.17
    2-propoxyethanol 2.2
    tert-butanol 0.58
    MTBE 0.27
    2-butoxyethanol 1.33
    propionic acid 0.65
    o-xylene 0.28
    formic acid 8.21
    diethyl ether 0.53
    m-xylene 0.15
    p-xylene 0.25
    chlorobenzene 0.07
    dimethyl carbonate 0.75
    n-octane 0.09
    formamide 8.55
    cyclopentanone 1.63
    2-pentanone 0.36
    anisole 0.28
    cyclopentyl methyl ether 0.91
    gamma-butyrolactone 2.39
    1-methoxy-2-propanol 2.61
    pyridine 1.36
    3-pentanone 0.41
    furfural 4.04
    n-dodecane 0.04
    diethylene glycol 3.89
    diisopropyl ether 0.1
    tert-amyl alcohol 0.49
    acetylacetone 0.38
    n-hexadecane 0.05
    acetophenone 0.34
    methyl propionate 0.52
    isopentyl acetate 0.18
    trichloroethylene 0.2
    n-nonanol 0.21
    cyclohexanol 0.64
    benzyl alcohol 0.43
    2-ethylhexanol 0.2
    isooctanol 0.18
    dipropyl ether 0.59
    1,2-dichlorobenzene 0.08
    ethyl lactate 0.48
    propylene carbonate 0.91
    n-methylformamide 6.95
    2-pentanol 0.28
    n-pentane 0.16
    1-propoxy-2-propanol 1.08
    1-methoxy-2-propyl acetate 0.43
    2-(2-methoxypropoxy) propanol 0.8
    mesitylene 0.12
    ε-caprolactone 1.16
    p-cymene 0.13
    epichlorohydrin 1.27
    1,1,1-trichloroethane 0.07
    2-aminoethanol 3.81
    morpholine-4-carbaldehyde 13.39
    sulfolane 5.98
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 1.12
    n-hexyl acetate 0.15
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 1.03
    sec-butyl acetate 0.09
    tert-butyl acetate 0.12
    decalin 0.08
    glycerin 6.74
    diglyme 2.59
    acrylic acid 0.96
    isopropyl myristate 0.08
    n-butyric acid 0.52
    acetyl acetate 0.11
    di(2-ethylhexyl) phthalate 0.16
    ethyl propionate 0.26
    nitromethane 2.03
    1,2-diethoxyethane 0.43
    benzonitrile 0.27
    trioctyl phosphate 0.16
    1-bromopropane 0.2
    gamma-valerolactone 5.24
    n-decanol 0.17
    triethyl phosphate 0.35
    4-methyl-2-pentanol 0.12
    propionitrile 0.37
    vinylene carbonate 0.95
    1,1,2-trichlorotrifluoroethane 2.4
    DMS 0.25
    cumene 0.13
    2-octanol 0.16
    2-hexanone 0.27
    octyl acetate 0.12
    limonene 0.16
    1,2-dimethoxyethane 5.38
    ethyl orthosilicate 0.32
    tributyl phosphate 0.14
    diacetone alcohol 0.43
    N,N-dimethylaniline 0.52
    acrylonitrile 0.6
    aniline 0.44
    1,3-propanediol 2.7
    bromobenzene 0.06
    dibromomethane 0.21
    1,1,2,2-tetrachloroethane 0.29
    2-methyl-cyclohexyl acetate 0.2
    tetrabutyl urea 0.46
    diisobutyl methanol 0.12
    2-phenylethanol 0.31
    styrene 0.13
    dioctyl adipate 0.14
    dimethyl sulfate 2.26
    ethyl butyrate 0.29
    methyl lactate 1.32
    butyl lactate 0.37
    diethyl carbonate 0.26
    propanediol butyl ether 0.89
    triethyl orthoformate 0.41
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 0.43
    morpholine 4.48
    tert-butylamine 0.33
    n-dodecanol 0.14
    dimethoxymethane 4.81
    ethylene carbonate 0.81
    cyrene 1.82
    2-ethoxyethyl acetate 0.23
    2-ethylhexyl acetate 0.17
    1,2,4-trichlorobenzene 0.11
    4-methylpyridine 0.98
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.12
    DEF 2.27
    dimethyl isosorbide 1.4
    tetrachloroethylene 0.28
    eugenol 0.63
    triacetin 0.2
    span 80 0.56
    1,4-butanediol 1.24
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.25
    methyl formate 4.79
    2-methyl-1-butanol 0.41
    n-decane 0.07
    butyronitrile 0.39
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.08
    1-chlorotetradecane 0.05
    n-nonane 0.08
    undecane 0.05
    tert-butylcyclohexane 0.04
    cyclooctane 0.14
    cyclopentanol 1.0
    tetrahydropyran 1.23
    tert-amyl methyl ether 0.32
    2,5,8-trioxanonane 1.89
    1-hexene 0.28
    2-isopropoxyethanol 0.8
    2,2,2-trifluoroethanol 1.28
    methyl butyrate 0.48

    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