N,N'-Diacetylchitobiose

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  • Identifiers

    CAS number
    35061-50-8

    Molecular formula
    C16H28N2O11

    SMILES
    CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 77.61%
    Savory 29.83%
    Sweet 27.8%
    Meaty 21.23%
    Cooling 19.37%
    Milky 17.71%
    Alcoholic 14.9%
    Bitter 14.51%
    Cooked 14.28%
    Fishy 14.11%

     

    Flavor
    Odorless 54.59%
    Bitter 51.2%
    Sweet 32.18%
    Sweet-like 30.29%
    Bland 25.71%
    Very mild 24.64%
    Very slight 21.25%
    Cauliflower 20.97%
    Alkaline 20.22%
    Bouillon 20.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -4.7

    pKa est.
    5.14 (weak acid)

    Molecular weight
    424.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    3849°C

    Flash point

    • 292.38 ˚C est.

  • Synonyms

    • N,N'-diacetylchitobiose
    • 35061-50-8
    • diacetylchitobiose
    • N,N'-Diacetylchitobioside
    • N,N-Diacetylchitobiose
    • (GlcNAc)2
    • CHEBI:28681
    • 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucopyranose
    • N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
    • 2-(acetylamino)-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose
    • N-((3R,4R,5S,6R)-5-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide
    • RefChem:160979
    • GlyTouCan:G07982RO
    • G07982RO
    • 2706-64-1
    • 636-876-1
    • 2-(Acetylamino)-4O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucose
    • bis(N-acetyl)chitobiose
    • di-N-acetylchitobiose
    • MFCD00077715
    • C16H28N2O11
    • n,n'-diacetyl chitobiose
    • NN'-Diacetylchitobiose
    • GlcNAc(b1-4)GlcNAc
    • GlcNAc.beta.1-4GlcNAc
    • GlcNAc-b-1,4-GlcNAc
    • SCHEMBL619918
    • CHEMBL1169569
    • DTXSID70956505
    • 2-Acetamido-2-deoxy-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-glucopyranose
    • OD00769
    • DA-65827
    • N,N'-Diacetylchitobiose, >=96% (HPLC)
    • C01674
    • D90263
    • Q27103835
    • N_FULL_02000000000000_GS_3371
    • 2-Deoxy-4-O-{2-deoxy-2-[(1-hydroxyethylidene)amino]-beta-D-glucopyranosyl}-2-[(1-hydroxyethylidene)amino]-D-glucopyranose
    • 2-Deoxy-4-O-{2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl}-2-[(1-hydroxyethylidene)amino]hexopyranose
    • N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
    • N-[2-[5-acetylamino-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihyrdoxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
    • 35061-50-8

  • Applications

    N,N'-Diacetylchitobiose (CAS 35061-50-8) is a disaccharide consisting of two N-acetylglucosamine units linked together. In practical settings, it is used as an enzymatic substrate for chitinase and beta-N-acetylglucosaminidase enzymes to assess enzyme activity and properties; serves as a building block or precursor for the synthesis of chitooligosaccharides (COS) and COS-based materials in bio-based materials and polymer technology; used as a reference standard for glycomic analysis by LC-MS, HPLC, and MALDI-TOF to determine structure and quantify oligosaccharides; studied as an intermediate for functionalized N-acetylglucosamine derivatives in pharmaceutical and cosmetic R&D; and investigated as a substrate for COS synthesis or chitin degradation studies in biotech and environmental applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.35
    methanol 11.5
    isopropanol 1.33
    water 108.7
    ethyl acetate 0.6
    n-propanol 1.8
    acetone 2.24
    n-butanol 0.97
    acetonitrile 1.12
    DMF 61.91
    toluene 0.2
    isobutanol 0.65
    1,4-dioxane 4.02
    methyl acetate 0.77
    THF 4.45
    2-butanone 1.02
    n-pentanol 0.62
    sec-butanol 0.82
    n-hexane 0.09
    ethylene glycol 23.26
    NMP 57.18
    cyclohexane 0.21
    DMSO 183.54
    n-butyl acetate 0.34
    n-octanol 0.44
    chloroform 0.32
    n-propyl acetate 0.4
    acetic acid 29.56
    dichloromethane 0.51
    cyclohexanone 2.53
    propylene glycol 11.78
    isopropyl acetate 0.34
    DMAc 46.13
    2-ethoxyethanol 9.87
    isopentanol 0.48
    n-heptane 0.15
    ethyl formate 1.87
    1,2-dichloroethane 0.6
    n-hexanol 0.51
    2-methoxyethanol 27.64
    isobutyl acetate 0.16
    tetrachloromethane 0.18
    n-pentyl acetate 0.3
    transcutol 8.84
    n-heptanol 0.51
    ethylbenzene 0.13
    MIBK 0.36
    2-propoxyethanol 5.02
    tert-butanol 0.85
    MTBE 0.24
    2-butoxyethanol 3.27
    propionic acid 3.37
    o-xylene 0.24
    formic acid 158.45
    diethyl ether 0.54
    m-xylene 0.16
    p-xylene 0.17
    chlorobenzene 0.11
    dimethyl carbonate 2.28
    n-octane 0.08
    formamide 108.64
    cyclopentanone 4.55
    2-pentanone 0.77
    anisole 0.32
    cyclopentyl methyl ether 1.21
    gamma-butyrolactone 7.91
    1-methoxy-2-propanol 9.58
    pyridine 2.06
    3-pentanone 0.73
    furfural 10.65
    n-dodecane 0.04
    diethylene glycol 14.49
    diisopropyl ether 0.13
    tert-amyl alcohol 0.67
    acetylacetone 2.0
    n-hexadecane 0.05
    acetophenone 0.72
    methyl propionate 1.26
    isopentyl acetate 0.25
    trichloroethylene 0.68
    n-nonanol 0.46
    cyclohexanol 1.13
    benzyl alcohol 0.86
    2-ethylhexanol 0.25
    isooctanol 0.3
    dipropyl ether 0.57
    1,2-dichlorobenzene 0.13
    ethyl lactate 1.45
    propylene carbonate 2.42
    n-methylformamide 22.96
    2-pentanol 0.45
    n-pentane 0.09
    1-propoxy-2-propanol 2.27
    1-methoxy-2-propyl acetate 1.15
    2-(2-methoxypropoxy) propanol 2.92
    mesitylene 0.12
    ε-caprolactone 2.72
    p-cymene 0.12
    epichlorohydrin 3.05
    1,1,1-trichloroethane 0.14
    2-aminoethanol 17.19
    morpholine-4-carbaldehyde 36.72
    sulfolane 31.87
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 1.32
    n-hexyl acetate 0.38
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.44
    sec-butyl acetate 0.19
    tert-butyl acetate 0.34
    decalin 0.05
    glycerin 47.73
    diglyme 8.34
    acrylic acid 7.14
    isopropyl myristate 0.16
    n-butyric acid 2.16
    acetyl acetate 0.68
    di(2-ethylhexyl) phthalate 0.33
    ethyl propionate 0.44
    nitromethane 21.71
    1,2-diethoxyethane 0.92
    benzonitrile 0.44
    trioctyl phosphate 0.3
    1-bromopropane 0.22
    gamma-valerolactone 17.71
    n-decanol 0.34
    triethyl phosphate 0.54
    4-methyl-2-pentanol 0.21
    propionitrile 0.56
    vinylene carbonate 2.51
    1,1,2-trichlorotrifluoroethane 13.68
    DMS 0.69
    cumene 0.1
    2-octanol 0.27
    2-hexanone 0.43
    octyl acetate 0.29
    limonene 0.19
    1,2-dimethoxyethane 7.12
    ethyl orthosilicate 0.47
    tributyl phosphate 0.3
    diacetone alcohol 1.87
    N,N-dimethylaniline 0.47
    acrylonitrile 1.29
    aniline 0.7
    1,3-propanediol 11.48
    bromobenzene 0.08
    dibromomethane 0.29
    1,1,2,2-tetrachloroethane 0.73
    2-methyl-cyclohexyl acetate 0.39
    tetrabutyl urea 0.84
    diisobutyl methanol 0.16
    2-phenylethanol 0.59
    styrene 0.12
    dioctyl adipate 0.4
    dimethyl sulfate 8.47
    ethyl butyrate 0.43
    methyl lactate 5.48
    butyl lactate 0.81
    diethyl carbonate 0.36
    propanediol butyl ether 3.48
    triethyl orthoformate 0.59
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 1.0
    morpholine 7.08
    tert-butylamine 0.32
    n-dodecanol 0.25
    dimethoxymethane 8.54
    ethylene carbonate 1.71
    cyrene 7.22
    2-ethoxyethyl acetate 0.71
    2-ethylhexyl acetate 0.2
    1,2,4-trichlorobenzene 0.19
    4-methylpyridine 1.08
    dibutyl ether 0.3
    2,6-dimethyl-4-heptanol 0.16
    DEF 3.82
    dimethyl isosorbide 4.52
    tetrachloroethylene 0.72
    eugenol 1.41
    triacetin 0.95
    span 80 2.02
    1,4-butanediol 4.34
    1,1-dichloroethane 0.18
    2-methyl-1-pentanol 0.34
    methyl formate 13.98
    2-methyl-1-butanol 0.54
    n-decane 0.08
    butyronitrile 0.46
    3,7-dimethyl-1-octanol 0.21
    1-chlorooctane 0.14
    1-chlorotetradecane 0.06
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.02
    cyclooctane 0.1
    cyclopentanol 2.07
    tetrahydropyran 1.36
    tert-amyl methyl ether 0.35
    2,5,8-trioxanonane 6.75
    1-hexene 0.16
    2-isopropoxyethanol 2.9
    2,2,2-trifluoroethanol 20.04
    methyl butyrate 0.71

    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