Clitocine

Overview IFRA Request a quote

  • Identifiers

    CAS number
    105798-74-1

    Molecular formula
    C9H13N5O6

    SMILES
    C1=NC(=C(C(=N1)N[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)[N+](=O)[O-])N

    Safety labels

  • Odor profile

    Fragrance
    Odorless 83.35%
    Sweet 26.73%
    Savory 21.0%
    Milky 17.12%
    Bitter 16.96%
    Cooling 14.91%
    Cooked 13.05%
    Meaty 13.0%
    Clean 12.0%
    Alcoholic 11.62%

     

    Flavor
    Bitter 77.88%
    Odorless 52.65%
    Bland 31.47%
    Sweet-like 25.67%
    Very mild 22.21%
    Mild 20.96%
    Nitrile 18.86%
    Cedarleaf 18.76%
    Yeast 18.57%
    Bread crust 18.47%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    5.98 (weak acid)

    Molecular weight
    287.23 g/mol

    Flash point

    • 303.25 ˚C est.

  • Synonyms

    • Clitocine
    • 105798-74-1
    • (2R,3R,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
    • 9Z4QXQ98QW
    • 6-Amino-5-nitro-4-(ribofuranosylamino)pyrimidine
    • DTXSID30909739
    • (2R,3R,4S,5R)-2-((6-amino-5-nitropyrimidin-4-yl)amino)-5-(hydroxymethyl)oxolane-3,4-diol
    • RefChem:918827
    • DTXCID001338799
    • 2-((6-amino-5-nitropyrimidin-4-yl)amino)-5-(hydroxymethyl)oxolane-3,4-diol
    • CHEMBL304179
    • N-(6-Amino-5-nitro-4-pyrimidinyl)-beta-D-ribofuranosylamine
    • beta-D-Ribofuranosylamine, N-(6-amino-5-nitro-4-pyrimidinyl)-
    • starbld0000883
    • UNII-9Z4QXQ98QW
    • SCHEMBL182039
    • orb1697760
    • CHEBI:178144
    • BDBM50100587
    • AKOS040751216
    • MS-24099
    • PD157030
    • DB-222748
    • HY-118341
    • CS-0065721
    • F82267
    • Q16949273
    • 6-amino-5-nitro-4-(beta-d-ribo-furanosylamino) pyrimidine
    • N-(6-amino-5-nitropyrimidin-4-yl)-beta-D-ribofuranosylamine
    • 2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
    • (2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
    • (2R,3R,4S,5R)-2-(6-amino-5-nitropyrimidin-4-ylamino)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
    • 105798-74-1

  • Applications

    Clitocine (CAS 105798-74-1) is a natural product primarily evaluated as an intermediate in organic synthesis and as a building block for derivatives in R&D. Practical applications span fragrance and perfumery and cosmetics, where it may be considered as a fragrance ingredient or odorant at appropriate concentrations and in accordance with regulations. In coatings and inks, as well as industrial formulations, it can serve as a specialty intermediate or additive to tune chemical properties. Additionally, it is explored for pharmaceutical research as a synthetic scaffold for related compounds or as a core framework for potential drug leads, subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.62
    methanol 2.85
    isopropanol 0.29
    water 6.02
    ethyl acetate 0.05
    n-propanol 0.49
    acetone 0.19
    n-butanol 0.37
    acetonitrile 0.18
    DMF 21.64
    toluene 0.03
    isobutanol 0.22
    1,4-dioxane 0.18
    methyl acetate 0.12
    THF 0.77
    2-butanone 0.35
    n-pentanol 0.15
    sec-butanol 0.3
    n-hexane 0.01
    ethylene glycol 4.06
    NMP 83.5
    cyclohexane 0.03
    DMSO 93.38
    n-butyl acetate 0.13
    n-octanol 0.07
    chloroform 0.02
    n-propyl acetate 0.07
    acetic acid 5.4
    dichloromethane 0.03
    cyclohexanone 0.99
    propylene glycol 5.74
    isopropyl acetate 0.04
    DMAc 25.28
    2-ethoxyethanol 2.13
    isopentanol 0.23
    n-heptane 0.04
    ethyl formate 0.24
    1,2-dichloroethane 0.04
    n-hexanol 0.23
    2-methoxyethanol 8.83
    isobutyl acetate 0.03
    tetrachloromethane 0.03
    n-pentyl acetate 0.08
    transcutol 2.54
    n-heptanol 0.2
    ethylbenzene 0.02
    MIBK 0.13
    2-propoxyethanol 2.09
    tert-butanol 0.26
    MTBE 0.04
    2-butoxyethanol 1.25
    propionic acid 1.2
    o-xylene 0.05
    formic acid 80.66
    diethyl ether 0.05
    m-xylene 0.03
    p-xylene 0.03
    chlorobenzene 0.01
    dimethyl carbonate 0.28
    n-octane 0.01
    formamide 60.16
    cyclopentanone 1.52
    2-pentanone 0.18
    anisole 0.04
    cyclopentyl methyl ether 0.25
    gamma-butyrolactone 2.19
    1-methoxy-2-propanol 3.77
    pyridine 0.33
    3-pentanone 0.21
    furfural 3.29
    n-dodecane 0.01
    diethylene glycol 6.33
    diisopropyl ether 0.02
    tert-amyl alcohol 0.29
    acetylacetone 0.22
    n-hexadecane 0.01
    acetophenone 0.16
    methyl propionate 0.19
    isopentyl acetate 0.12
    trichloroethylene 0.08
    n-nonanol 0.09
    cyclohexanol 0.41
    benzyl alcohol 0.18
    2-ethylhexanol 0.14
    isooctanol 0.12
    dipropyl ether 0.14
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.63
    propylene carbonate 0.62
    n-methylformamide 9.73
    2-pentanol 0.15
    n-pentane 0.02
    1-propoxy-2-propanol 1.27
    1-methoxy-2-propyl acetate 0.42
    2-(2-methoxypropoxy) propanol 1.4
    mesitylene 0.03
    ε-caprolactone 0.86
    p-cymene 0.05
    epichlorohydrin 0.52
    1,1,1-trichloroethane 0.02
    2-aminoethanol 4.86
    morpholine-4-carbaldehyde 12.76
    sulfolane 23.71
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.27
    n-hexyl acetate 0.08
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.5
    sec-butyl acetate 0.03
    tert-butyl acetate 0.08
    decalin 0.01
    glycerin 26.45
    diglyme 2.66
    acrylic acid 2.9
    isopropyl myristate 0.04
    n-butyric acid 0.61
    acetyl acetate 0.04
    di(2-ethylhexyl) phthalate 0.13
    ethyl propionate 0.07
    nitromethane 4.5
    1,2-diethoxyethane 0.12
    benzonitrile 0.11
    trioctyl phosphate 0.12
    1-bromopropane 0.03
    gamma-valerolactone 5.6
    n-decanol 0.07
    triethyl phosphate 0.26
    4-methyl-2-pentanol 0.09
    propionitrile 0.17
    vinylene carbonate 0.58
    1,1,2-trichlorotrifluoroethane 7.14
    DMS 0.13
    cumene 0.02
    2-octanol 0.08
    2-hexanone 0.14
    octyl acetate 0.06
    limonene 0.09
    1,2-dimethoxyethane 1.25
    ethyl orthosilicate 0.19
    tributyl phosphate 0.14
    diacetone alcohol 1.02
    N,N-dimethylaniline 0.1
    acrylonitrile 0.39
    aniline 0.13
    1,3-propanediol 3.65
    bromobenzene 0.01
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.1
    2-methyl-cyclohexyl acetate 0.19
    tetrabutyl urea 0.39
    diisobutyl methanol 0.09
    2-phenylethanol 0.21
    styrene 0.01
    dioctyl adipate 0.1
    dimethyl sulfate 2.24
    ethyl butyrate 0.16
    methyl lactate 2.33
    butyl lactate 0.5
    diethyl carbonate 0.11
    propanediol butyl ether 1.44
    triethyl orthoformate 0.22
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 0.45
    morpholine 0.73
    tert-butylamine 0.08
    n-dodecanol 0.05
    dimethoxymethane 1.28
    ethylene carbonate 0.33
    cyrene 4.99
    2-ethoxyethyl acetate 0.13
    2-ethylhexyl acetate 0.1
    1,2,4-trichlorobenzene 0.04
    4-methylpyridine 0.19
    dibutyl ether 0.05
    2,6-dimethyl-4-heptanol 0.09
    DEF 1.1
    dimethyl isosorbide 2.24
    tetrachloroethylene 0.11
    eugenol 0.65
    triacetin 0.24
    span 80 0.94
    1,4-butanediol 1.13
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.12
    methyl formate 2.71
    2-methyl-1-butanol 0.26
    n-decane 0.01
    butyronitrile 0.12
    3,7-dimethyl-1-octanol 0.06
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.68
    tetrahydropyran 0.16
    tert-amyl methyl ether 0.09
    2,5,8-trioxanonane 2.33
    1-hexene 0.03
    2-isopropoxyethanol 0.57
    2,2,2-trifluoroethanol 4.46
    methyl butyrate 0.16

    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