Candicine

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  • Identifiers

    CAS number
    6656-13-9

    Molecular formula
    C11H18NO+

    SMILES
    C[N+](C)(C)CCC1=CC=C(C=C1)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 54.69%
    Leathery 45.85%
    Spicy 42.84%
    Animal 40.65%
    Woody 39.6%
    Smoky 37.03%
    Medicinal 33.71%
    Herbal 30.61%
    Dry 28.24%
    Burnt 26.9%

     

    Flavor
    Mild 28.91%
    Phenolic 26.06%
    Woody 26.03%
    Spice 22.03%
    Creosote 21.83%
    Thymol 21.38%
    Medicinal 21.36%
    Green 20.82%
    Green pepper 20.35%
    Flat 20.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    9.79 (weak base)

    Molecular weight
    180.27 g/mol

    Flash point

    • 20.0 ˚C est.

  • Synonyms

    • Candicine
    • 6656-13-9
    • Candicin
    • 2-(4-hydroxyphenyl)ethyl-trimethylazanium
    • 4-Hydroxy-N,N,N-trimethylbenzeneethanaminium
    • AMMONIUM, (p-HYDROXYPHENETHYL)TRIMETHYL-
    • Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-
    • 5V2TJ5H9Z8
    • DTXSID80901642
    • 2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium
    • RefChem:123186
    • DTXCID50946020
    • BRN 4133224
    • 2-(4-hydroxyphenyl)-N,N,N-trimethylethanaminium
    • MLS001048976
    • SMR000386994
    • UNII-5V2TJ5H9Z8
    • BENZENEETHANAMINIUM,4-HYDROXY-N,N,N-TRIMETHYL-
    • CHEBI:3350
    • orb1296896
    • SCHEMBL9561478
    • CHEMBL1186075
    • BDBM73699
    • cid_15127809
    • STL581350
    • AKOS030573561
    • NCGC00246201-01
    • [2-(4-hydroxyphenyl)ethyl]trimethylazanium
    • NS00094418
    • E87162
    • 2-(4-hydroxyphenyl)ethyl-trimethylazanium;iodide
    • 2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium;iodide
    • 2-(4-hydroxyphenyl)ethyl-trimethyl-azanium;iodide
    • 2-(4-hydroxyphenyl)ethyl-trimethylammonium;iodide
    • Q5031710
    • 2-(4-Hydroxyphenyl)-N,N,N-trimethylethan-1-aminium
    • 6656-13-9

  • Applications

    Candicine (CAS 6656-13-9) is an alkaloid of interest primarily as a chemical research compound; in industrial contexts it may serve as an intermediate in organic synthesis and as a reagent for pharmaceutical development; it is also evaluated for fragrance-related applications, with potential use as an odorant or fragrance component in formulations; in cosmetics, it may be considered as a fragrance ingredient under formulation constraints; additionally, it may be used in analytical chemistry as a reference standard or marker, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 421.42
    methanol 352.9
    isopropanol 248.61
    water 5.19
    ethyl acetate 136.53
    n-propanol 334.64
    acetone 95.11
    n-butanol 256.1
    acetonitrile 113.04
    DMF 212.65
    toluene 40.89
    isobutanol 199.27
    1,4-dioxane 245.34
    methyl acetate 163.28
    THF 231.06
    2-butanone 117.94
    n-pentanol 143.39
    sec-butanol 204.72
    n-hexane 9.7
    ethylene glycol 225.59
    NMP 114.5
    cyclohexane 13.5
    DMSO 149.41
    n-butyl acetate 100.79
    n-octanol 63.81
    chloroform 370.53
    n-propyl acetate 76.8
    acetic acid 314.15
    dichloromethane 195.75
    cyclohexanone 126.65
    propylene glycol 463.46
    isopropyl acetate 65.69
    DMAc 189.16
    2-ethoxyethanol 318.39
    isopentanol 144.37
    n-heptane 15.39
    ethyl formate 126.97
    1,2-dichloroethane 100.49
    n-hexanol 243.8
    2-methoxyethanol 542.88
    isobutyl acetate 57.21
    tetrachloromethane 55.57
    n-pentyl acetate 46.96
    transcutol 495.42
    n-heptanol 95.28
    ethylbenzene 28.41
    MIBK 46.42
    2-propoxyethanol 412.97
    tert-butanol 272.85
    MTBE 104.68
    2-butoxyethanol 178.92
    propionic acid 287.39
    o-xylene 35.49
    formic acid 211.09
    diethyl ether 72.98
    m-xylene 38.24
    p-xylene 38.44
    chlorobenzene 62.7
    dimethyl carbonate 54.53
    n-octane 5.84
    formamide 185.42
    cyclopentanone 145.75
    2-pentanone 69.09
    anisole 79.65
    cyclopentyl methyl ether 100.24
    gamma-butyrolactone 194.69
    1-methoxy-2-propanol 369.81
    pyridine 153.67
    3-pentanone 60.23
    furfural 238.93
    n-dodecane 4.77
    diethylene glycol 396.78
    diisopropyl ether 21.09
    tert-amyl alcohol 199.79
    acetylacetone 73.71
    n-hexadecane 4.98
    acetophenone 77.31
    methyl propionate 133.57
    isopentyl acetate 89.41
    trichloroethylene 252.73
    n-nonanol 57.85
    cyclohexanol 140.12
    benzyl alcohol 107.83
    2-ethylhexanol 101.04
    isooctanol 69.0
    dipropyl ether 73.73
    1,2-dichlorobenzene 63.4
    ethyl lactate 97.69
    propylene carbonate 141.99
    n-methylformamide 192.56
    2-pentanol 118.51
    n-pentane 10.1
    1-propoxy-2-propanol 249.16
    1-methoxy-2-propyl acetate 142.03
    2-(2-methoxypropoxy) propanol 130.95
    mesitylene 24.07
    ε-caprolactone 149.22
    p-cymene 31.93
    epichlorohydrin 210.08
    1,1,1-trichloroethane 112.0
    2-aminoethanol 431.71
    morpholine-4-carbaldehyde 252.02
    sulfolane 176.15
    2,2,4-trimethylpentane 9.26
    2-methyltetrahydrofuran 162.75
    n-hexyl acetate 67.13
    isooctane 6.98
    2-(2-butoxyethoxy)ethanol 200.77
    sec-butyl acetate 51.57
    tert-butyl acetate 77.75
    decalin 9.44
    glycerin 481.58
    diglyme 303.3
    acrylic acid 248.45
    isopropyl myristate 30.66
    n-butyric acid 295.2
    acetyl acetate 75.6
    di(2-ethylhexyl) phthalate 44.31
    ethyl propionate 73.45
    nitromethane 265.74
    1,2-diethoxyethane 95.65
    benzonitrile 90.39
    trioctyl phosphate 33.05
    1-bromopropane 60.24
    gamma-valerolactone 243.99
    n-decanol 45.54
    triethyl phosphate 50.91
    4-methyl-2-pentanol 66.31
    propionitrile 126.43
    vinylene carbonate 144.24
    1,1,2-trichlorotrifluoroethane 375.0
    DMS 65.58
    cumene 26.71
    2-octanol 46.83
    2-hexanone 56.49
    octyl acetate 44.95
    limonene 43.92
    1,2-dimethoxyethane 230.18
    ethyl orthosilicate 52.55
    tributyl phosphate 38.29
    diacetone alcohol 144.34
    N,N-dimethylaniline 62.52
    acrylonitrile 148.43
    aniline 118.45
    1,3-propanediol 385.44
    bromobenzene 52.36
    dibromomethane 132.14
    1,1,2,2-tetrachloroethane 244.25
    2-methyl-cyclohexyl acetate 77.07
    tetrabutyl urea 44.45
    diisobutyl methanol 48.75
    2-phenylethanol 121.83
    styrene 30.18
    dioctyl adipate 47.43
    dimethyl sulfate 73.62
    ethyl butyrate 81.2
    methyl lactate 159.97
    butyl lactate 73.43
    diethyl carbonate 60.99
    propanediol butyl ether 167.27
    triethyl orthoformate 70.35
    p-tert-butyltoluene 33.16
    methyl 4-tert-butylbenzoate 87.56
    morpholine 362.73
    tert-butylamine 151.98
    n-dodecanol 35.82
    dimethoxymethane 137.57
    ethylene carbonate 118.01
    cyrene 118.4
    2-ethoxyethyl acetate 82.68
    2-ethylhexyl acetate 68.32
    1,2,4-trichlorobenzene 85.32
    4-methylpyridine 116.04
    dibutyl ether 39.62
    2,6-dimethyl-4-heptanol 48.75
    DEF 95.08
    dimethyl isosorbide 175.96
    tetrachloroethylene 169.29
    eugenol 104.75
    triacetin 92.41
    span 80 130.86
    1,4-butanediol 160.23
    1,1-dichloroethane 119.78
    2-methyl-1-pentanol 93.49
    methyl formate 131.72
    2-methyl-1-butanol 145.34
    n-decane 7.08
    butyronitrile 115.61
    3,7-dimethyl-1-octanol 60.52
    1-chlorooctane 27.93
    1-chlorotetradecane 12.43
    n-nonane 6.55
    undecane 5.66
    tert-butylcyclohexane 11.28
    cyclooctane 6.02
    cyclopentanol 155.26
    tetrahydropyran 179.57
    tert-amyl methyl ether 83.3
    2,5,8-trioxanonane 199.28
    1-hexene 31.25
    2-isopropoxyethanol 183.83
    2,2,2-trifluoroethanol 130.32
    methyl butyrate 97.55

    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