Citrusin B

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  • Identifiers

    CAS number
    105279-10-5

    Molecular formula
    C27H36O13

    SMILES
    COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/C=C/CO

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.75%
    Vanilla 48.24%
    Sweet 37.37%
    Milky 29.03%
    Creamy 26.76%
    Balsamic 25.4%
    Powdery 20.57%
    Savory 20.14%
    Alcoholic 19.95%
    Dairy 19.7%

     

    Flavor
    Bitter 65.85%
    Odorless 38.63%
    Bland 35.36%
    Sweet-like 28.64%
    Very mild 22.3%
    Mild 21.25%
    Parsley 20.33%
    Eugenol 20.05%
    Cedarleaf 19.87%
    Very slight 19.57%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    7.56 (neutral)

    Molecular weight
    568.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4162°C

    Flash point

    • 267.85 ˚C est.

  • Synonyms

    • Citrusin B
    • DTXSID701318481
    • 105279-10-5
    • RefChem:1082000
    • DTXCID301748290
    • 2-(4-(1,3-dihydroxy-2-(4-((Z)-3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy)propyl)-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
    • orb1680350
    • AKOS040763436
    • 4-[(1S,2R)-1,3-Dihydroxy-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenyl beta-D-glucopyranoside
    • 105279-10-5

  • Applications

    Citrusin B (CAS 105279-10-5) is a citrus-derived specialty chemical that may be used as an intermediate and as an aroma- and flavor-related ingredient, serving as an odorant in fragrance formulations and as a flavor precursor in certain applications; in cosmetics and personal care it may function as a fragrance component or formulation additive; in household products it can act as a scent note in cleaners and air fresheners; in industrial manufacturing it can be used as a building block or precursor for the synthesis of more complex aroma-related or pharmaceutical intermediates; in polymers and plastics it may be explored as a functional additive or precursor for specialty materials; and in pharmaceutical or agrochemical research it can be evaluated as a synthetic intermediate under appropriate regulatory controls. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.11
    methanol 16.29
    isopropanol 2.94
    water 1.53
    ethyl acetate 2.43
    n-propanol 5.2
    acetone 6.08
    n-butanol 3.57
    acetonitrile 1.83
    DMF 33.65
    toluene 0.7
    isobutanol 2.03
    1,4-dioxane 11.23
    methyl acetate 3.89
    THF 17.26
    2-butanone 4.94
    n-pentanol 2.08
    sec-butanol 2.8
    n-hexane 0.05
    ethylene glycol 13.32
    NMP 49.82
    cyclohexane 0.2
    DMSO 101.21
    n-butyl acetate 0.51
    n-octanol 1.44
    chloroform 2.04
    n-propyl acetate 0.81
    acetic acid 26.55
    dichloromethane 2.61
    cyclohexanone 9.04
    propylene glycol 14.3
    isopropyl acetate 1.07
    DMAc 44.4
    2-ethoxyethanol 12.99
    isopentanol 1.57
    n-heptane 0.12
    ethyl formate 3.51
    1,2-dichloroethane 2.11
    n-hexanol 1.08
    2-methoxyethanol 30.49
    isobutyl acetate 0.33
    tetrachloromethane 0.46
    n-pentyl acetate 1.35
    transcutol 14.52
    n-heptanol 1.71
    ethylbenzene 0.23
    MIBK 1.13
    2-propoxyethanol 7.32
    tert-butanol 1.77
    MTBE 0.87
    2-butoxyethanol 6.37
    propionic acid 8.91
    o-xylene 0.52
    formic acid 45.14
    diethyl ether 1.85
    m-xylene 0.34
    p-xylene 0.24
    chlorobenzene 0.48
    dimethyl carbonate 6.18
    n-octane 0.08
    formamide 37.09
    cyclopentanone 13.54
    2-pentanone 3.18
    anisole 0.96
    cyclopentyl methyl ether 3.57
    gamma-butyrolactone 17.2
    1-methoxy-2-propanol 16.04
    pyridine 5.37
    3-pentanone 2.91
    furfural 13.68
    n-dodecane 0.05
    diethylene glycol 12.75
    diisopropyl ether 0.24
    tert-amyl alcohol 1.87
    acetylacetone 5.15
    n-hexadecane 0.06
    acetophenone 1.51
    methyl propionate 5.03
    isopentyl acetate 0.41
    trichloroethylene 3.94
    n-nonanol 1.42
    cyclohexanol 3.46
    benzyl alcohol 2.44
    2-ethylhexanol 0.49
    isooctanol 0.99
    dipropyl ether 0.88
    1,2-dichlorobenzene 0.45
    ethyl lactate 2.59
    propylene carbonate 4.58
    n-methylformamide 18.94
    2-pentanol 1.5
    n-pentane 0.1
    1-propoxy-2-propanol 3.83
    1-methoxy-2-propyl acetate 1.93
    2-(2-methoxypropoxy) propanol 4.48
    mesitylene 0.17
    ε-caprolactone 7.33
    p-cymene 0.17
    epichlorohydrin 11.33
    1,1,1-trichloroethane 0.63
    2-aminoethanol 13.19
    morpholine-4-carbaldehyde 32.68
    sulfolane 47.85
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 5.26
    n-hexyl acetate 1.5
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 6.9
    sec-butyl acetate 0.45
    tert-butyl acetate 0.97
    decalin 0.05
    glycerin 34.7
    diglyme 11.58
    acrylic acid 15.11
    isopropyl myristate 0.45
    n-butyric acid 6.35
    acetyl acetate 2.13
    di(2-ethylhexyl) phthalate 0.9
    ethyl propionate 1.05
    nitromethane 27.0
    1,2-diethoxyethane 2.25
    benzonitrile 0.96
    trioctyl phosphate 0.81
    1-bromopropane 0.76
    gamma-valerolactone 27.56
    n-decanol 0.92
    triethyl phosphate 0.7
    4-methyl-2-pentanol 0.53
    propionitrile 1.57
    vinylene carbonate 5.25
    1,1,2-trichlorotrifluoroethane 28.2
    DMS 1.94
    cumene 0.14
    2-octanol 0.88
    2-hexanone 1.18
    octyl acetate 0.92
    limonene 0.34
    1,2-dimethoxyethane 9.31
    ethyl orthosilicate 0.64
    tributyl phosphate 0.65
    diacetone alcohol 4.13
    N,N-dimethylaniline 0.82
    acrylonitrile 3.1
    aniline 2.28
    1,3-propanediol 13.62
    bromobenzene 0.31
    dibromomethane 1.25
    1,1,2,2-tetrachloroethane 3.71
    2-methyl-cyclohexyl acetate 0.66
    tetrabutyl urea 1.35
    diisobutyl methanol 0.26
    2-phenylethanol 1.26
    styrene 0.26
    dioctyl adipate 1.22
    dimethyl sulfate 15.85
    ethyl butyrate 0.65
    methyl lactate 12.55
    butyl lactate 2.56
    diethyl carbonate 0.5
    propanediol butyl ether 7.89
    triethyl orthoformate 0.84
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 2.65
    morpholine 16.17
    tert-butylamine 0.55
    n-dodecanol 0.59
    dimethoxymethane 16.6
    ethylene carbonate 3.83
    cyrene 9.94
    2-ethoxyethyl acetate 3.04
    2-ethylhexyl acetate 0.33
    1,2,4-trichlorobenzene 0.84
    4-methylpyridine 2.65
    dibutyl ether 0.71
    2,6-dimethyl-4-heptanol 0.26
    DEF 7.39
    dimethyl isosorbide 5.73
    tetrachloroethylene 2.93
    eugenol 2.94
    triacetin 3.15
    span 80 4.9
    1,4-butanediol 5.46
    1,1-dichloroethane 0.9
    2-methyl-1-pentanol 1.11
    methyl formate 14.52
    2-methyl-1-butanol 1.99
    n-decane 0.11
    butyronitrile 1.15
    3,7-dimethyl-1-octanol 0.62
    1-chlorooctane 0.38
    1-chlorotetradecane 0.13
    n-nonane 0.1
    undecane 0.07
    tert-butylcyclohexane 0.03
    cyclooctane 0.09
    cyclopentanol 5.39
    tetrahydropyran 5.4
    tert-amyl methyl ether 1.12
    2,5,8-trioxanonane 8.45
    1-hexene 0.16
    2-isopropoxyethanol 4.99
    2,2,2-trifluoroethanol 15.35
    methyl butyrate 1.43

    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