Adlumidiceine

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  • Identifiers

    CAS number
    51059-65-5

    Molecular formula
    C21H21NO7

    SMILES
    CN(C)CCC1=CC2=C(C=C1CC(=O)C3=C(C4=C(C=C3)OCO4)C(=O)O)OCO2

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  • Odor profile

    Fragrance
    Odorless 51.8%
    Sweet 27.08%
    Savory 24.98%
    Milky 23.85%
    Floral 21.85%
    Musk 21.74%
    Vanilla 21.45%
    Grape 21.31%
    Animal 20.89%
    Powdery 20.71%

     

    Flavor
    Bitter 84.95%
    Odorless 35.69%
    Bland 35.47%
    Sweet-like 20.82%
    Parsley 19.81%
    Cedarleaf 19.62%
    Lovage 19.09%
    Nitrile 18.11%
    Heather 18.09%
    Broom 18.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    5.9 (weak acid)

    Molecular weight
    399.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    664°C

    Melting point expt.

    • 244 - 246 °C

    Flash point

    • 222.74 ˚C est.

  • Synonyms

    • adlumidiceine
    • 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid
    • 5-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 9CI
    • 5-((6-(2-(Dimethylamino)ethyl)-1,3-benzodioxol-5-yl)acetyl)-1,3-benzodioxole-4-carboxylic acid, 9ci
    • 5-(2-(6-(2-(Dimethylamino)ethyl)-1,3-benzodioxol-5-yl)acetyl)-1,3-benzodioxole-4-carboxylic acid
    • 5-(2-(6-(2-(dimethylamino)ethyl)-2H-1,3-benzodioxol-5-yl)acetyl)-2H-1,3-benzodioxole-4-carboxylate
    • 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylate
    • RefChem:109804
    • CHEBI:189816
    • DTXSID201116294
    • 51059-65-5
    • 5-({6-[2-(Dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid
    • 51059-65-5

  • Applications

    Adlumidiceine (CAS 51059-65-5) is primarily used as an intermediate in chemical synthesis and as a building block for specialty chemicals; in industry, it may be evaluated for use in research and development, and can play a role as a component in formulations for coatings and inks, polymers and plastics, as well as electronics-related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.91
    methanol 11.45
    isopropanol 10.47
    water 0.08
    ethyl acetate 14.87
    n-propanol 10.81
    acetone 52.85
    n-butanol 7.62
    acetonitrile 31.97
    DMF 94.0
    toluene 0.89
    isobutanol 5.77
    1,4-dioxane 21.26
    methyl acetate 26.78
    THF 62.38
    2-butanone 34.83
    n-pentanol 5.22
    sec-butanol 6.64
    n-hexane 0.03
    ethylene glycol 8.64
    NMP 51.54
    cyclohexane 0.09
    DMSO 262.07
    n-butyl acetate 6.39
    n-octanol 2.81
    chloroform 50.47
    n-propyl acetate 9.8
    acetic acid 73.94
    dichloromethane 37.45
    cyclohexanone 34.13
    propylene glycol 7.4
    isopropyl acetate 6.36
    DMAc 166.85
    2-ethoxyethanol 42.3
    isopentanol 5.96
    n-heptane 0.04
    ethyl formate 21.56
    1,2-dichloroethane 18.21
    n-hexanol 2.68
    2-methoxyethanol 71.01
    isobutyl acetate 4.45
    tetrachloromethane 2.79
    n-pentyl acetate 5.13
    transcutol 31.21
    n-heptanol 2.79
    ethylbenzene 0.53
    MIBK 6.19
    2-propoxyethanol 30.92
    tert-butanol 8.06
    MTBE 1.98
    2-butoxyethanol 17.08
    propionic acid 17.81
    o-xylene 0.71
    formic acid 43.53
    diethyl ether 2.98
    m-xylene 0.59
    p-xylene 1.13
    chlorobenzene 3.1
    dimethyl carbonate 15.68
    n-octane 0.05
    formamide 69.14
    cyclopentanone 56.25
    2-pentanone 15.12
    anisole 3.41
    cyclopentyl methyl ether 4.43
    gamma-butyrolactone 60.48
    1-methoxy-2-propanol 33.8
    pyridine 19.86
    3-pentanone 9.0
    furfural 39.92
    n-dodecane 0.08
    diethylene glycol 33.0
    diisopropyl ether 0.51
    tert-amyl alcohol 5.44
    acetylacetone 24.16
    n-hexadecane 0.1
    acetophenone 7.79
    methyl propionate 17.31
    isopentyl acetate 5.79
    trichloroethylene 51.59
    n-nonanol 3.04
    cyclohexanol 4.81
    benzyl alcohol 7.75
    2-ethylhexanol 1.6
    isooctanol 2.47
    dipropyl ether 1.73
    1,2-dichlorobenzene 3.54
    ethyl lactate 9.55
    propylene carbonate 18.51
    n-methylformamide 46.15
    2-pentanol 2.72
    n-pentane 0.03
    1-propoxy-2-propanol 14.36
    1-methoxy-2-propyl acetate 11.2
    2-(2-methoxypropoxy) propanol 15.74
    mesitylene 0.37
    ε-caprolactone 26.29
    p-cymene 0.61
    epichlorohydrin 72.14
    1,1,1-trichloroethane 13.53
    2-aminoethanol 13.11
    morpholine-4-carbaldehyde 55.75
    sulfolane 66.22
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 13.63
    n-hexyl acetate 5.84
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 19.31
    sec-butyl acetate 4.09
    tert-butyl acetate 4.8
    decalin 0.06
    glycerin 21.94
    diglyme 36.02
    acrylic acid 21.79
    isopropyl myristate 2.34
    n-butyric acid 24.1
    acetyl acetate 11.67
    di(2-ethylhexyl) phthalate 4.09
    ethyl propionate 8.34
    nitromethane 157.15
    1,2-diethoxyethane 7.56
    benzonitrile 9.57
    trioctyl phosphate 3.08
    1-bromopropane 4.19
    gamma-valerolactone 84.52
    n-decanol 2.25
    triethyl phosphate 4.4
    4-methyl-2-pentanol 1.84
    propionitrile 19.0
    vinylene carbonate 20.23
    1,1,2-trichlorotrifluoroethane 75.63
    DMS 7.9
    cumene 0.43
    2-octanol 1.78
    2-hexanone 10.07
    octyl acetate 3.61
    limonene 0.68
    1,2-dimethoxyethane 47.32
    ethyl orthosilicate 3.55
    tributyl phosphate 3.91
    diacetone alcohol 15.05
    N,N-dimethylaniline 2.31
    acrylonitrile 30.89
    aniline 4.49
    1,3-propanediol 27.52
    bromobenzene 2.38
    dibromomethane 15.88
    1,1,2,2-tetrachloroethane 38.93
    2-methyl-cyclohexyl acetate 4.75
    tetrabutyl urea 7.29
    diisobutyl methanol 1.03
    2-phenylethanol 6.64
    styrene 0.74
    dioctyl adipate 4.75
    dimethyl sulfate 29.56
    ethyl butyrate 5.48
    methyl lactate 17.33
    butyl lactate 7.41
    diethyl carbonate 5.0
    propanediol butyl ether 11.93
    triethyl orthoformate 4.78
    p-tert-butyltoluene 0.49
    methyl 4-tert-butylbenzoate 7.61
    morpholine 34.12
    tert-butylamine 1.74
    n-dodecanol 1.67
    dimethoxymethane 39.6
    ethylene carbonate 17.34
    cyrene 18.14
    2-ethoxyethyl acetate 10.24
    2-ethylhexyl acetate 3.91
    1,2,4-trichlorobenzene 6.31
    4-methylpyridine 13.11
    dibutyl ether 2.24
    2,6-dimethyl-4-heptanol 1.03
    DEF 21.62
    dimethyl isosorbide 20.34
    tetrachloroethylene 17.55
    eugenol 10.42
    triacetin 9.4
    span 80 8.7
    1,4-butanediol 11.67
    1,1-dichloroethane 15.93
    2-methyl-1-pentanol 4.26
    methyl formate 37.85
    2-methyl-1-butanol 5.06
    n-decane 0.13
    butyronitrile 12.78
    3,7-dimethyl-1-octanol 2.39
    1-chlorooctane 0.91
    1-chlorotetradecane 0.43
    n-nonane 0.1
    undecane 0.1
    tert-butylcyclohexane 0.04
    cyclooctane 0.03
    cyclopentanol 9.38
    tetrahydropyran 11.04
    tert-amyl methyl ether 1.79
    2,5,8-trioxanonane 26.54
    1-hexene 0.26
    2-isopropoxyethanol 19.71
    2,2,2-trifluoroethanol 32.77
    methyl butyrate 13.46

    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