Thurfylnicotinate hydrochloride

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  • Identifiers

    CAS number
    221363-35-5

    Molecular formula
    C11H14ClNO3

    SMILES
    C1CC(OC1)COC(=O)C2=CN=CC=C2.Cl

    Safety labels

  • Odor profile

    Fragrance
    Sweet 53.06%
    Fruity 44.29%
    Nutty 41.66%
    Herbal 39.96%
    Caramellic 39.71%
    Floral 35.14%
    Green 29.8%
    Woody 29.38%
    Oily 25.98%
    Musty 24.99%

     

    Flavor
    Bitter 41.51%
    Fruity 30.23%
    Oily 25.63%
    Sweet 25.3%
    Herbal 22.26%
    Mushroom 22.25%
    Ethyl benzoate 21.47%
    Fatty 21.09%
    Orange flower 21.05%
    Faint 21.0%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    4.48 (weak acid)

    Molecular weight
    243.68 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    343°C

    Flash point

    • 158.14 ˚C est.

  • Synonyms

    • Thurfylnicotinate HCl
    • Thurfylnicotinate hydrochloride
    • UNII-T7G5Y715HD
    • (+/-)-Thurfylnicotinate hydrochloride
    • Thurfylnicotinate HCl [INCI]
    • T7G5Y715HD
    • Thurfylnicotinate hydrochloride, (+/-)-
    • Tetrahydrofurfuryl nicotinate hydrochloride
    • 221363-35-5
    • 3-Pyridinecarboxylic acid, (tetrahydro-2-furanyl)methyl ester, hydrochloride (1:1)
    • SCHEMBL19580243
    • DTXSID70944785
    • THURFYL NICOTINATE HYDROCHLORIDE
    • Q27289767
    • (Oxolan-2-yl)methyl pyridine-3-carboxylate--hydrogen chloride (1/1)
    • 221363-35-5

  • Applications

    Thurfylnicotinate hydrochloride (CAS 221363-35-5) is primarily used as an intermediate in organic synthesis, serving as a building block for nicotinate-derived compounds and for further functionalization. The salt form can improve aqueous solubility and formulation compatibility, making it suitable as a solubility-enhancing reagent in pharmaceutical research and development. In perfumery and cosmetics, it may function as an odorant precursor or fragrance intermediate within formulation workflows. It can also be encountered as a specialty reagent or analytical standard in chemical research and development. Additionally, it may be evaluated as a precursor for agrochemical or other industrial nicotinate derivatives, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 155.73
    methanol 345.77
    isopropanol 61.18
    water 3.95
    ethyl acetate 157.48
    n-propanol 81.01
    acetone 143.41
    n-butanol 80.45
    acetonitrile 190.85
    DMF 228.84
    toluene 80.23
    isobutanol 61.65
    1,4-dioxane 182.34
    methyl acetate 125.18
    THF 192.21
    2-butanone 113.73
    n-pentanol 60.79
    sec-butanol 51.15
    n-hexane 1.04
    ethylene glycol 90.68
    NMP 135.64
    cyclohexane 4.28
    DMSO 328.28
    n-butyl acetate 63.45
    n-octanol 13.62
    chloroform 517.1
    n-propyl acetate 73.9
    acetic acid 477.43
    dichloromethane 599.59
    cyclohexanone 167.79
    propylene glycol 68.43
    isopropyl acetate 73.82
    DMAc 309.23
    2-ethoxyethanol 192.12
    isopentanol 89.29
    n-heptane 1.29
    ethyl formate 124.85
    1,2-dichloroethane 331.59
    n-hexanol 39.22
    2-methoxyethanol 355.73
    isobutyl acetate 49.19
    tetrachloromethane 24.78
    n-pentyl acetate 27.36
    transcutol 591.22
    n-heptanol 18.04
    ethylbenzene 28.7
    MIBK 64.12
    2-propoxyethanol 122.58
    tert-butanol 78.2
    MTBE 42.04
    2-butoxyethanol 66.56
    propionic acid 138.28
    o-xylene 46.26
    formic acid 360.55
    diethyl ether 48.9
    m-xylene 50.72
    p-xylene 42.4
    chlorobenzene 122.88
    dimethyl carbonate 69.98
    n-octane 0.63
    formamide 490.03
    cyclopentanone 153.79
    2-pentanone 87.68
    anisole 78.93
    cyclopentyl methyl ether 77.16
    gamma-butyrolactone 221.2
    1-methoxy-2-propanol 181.13
    pyridine 304.43
    3-pentanone 64.62
    furfural 325.12
    n-dodecane 0.93
    diethylene glycol 168.14
    diisopropyl ether 11.89
    tert-amyl alcohol 65.25
    acetylacetone 129.83
    n-hexadecane 1.08
    acetophenone 102.28
    methyl propionate 110.9
    isopentyl acetate 61.46
    trichloroethylene 716.37
    n-nonanol 14.38
    cyclohexanol 80.58
    benzyl alcohol 110.51
    2-ethylhexanol 25.65
    isooctanol 17.39
    dipropyl ether 17.39
    1,2-dichlorobenzene 104.64
    ethyl lactate 56.32
    propylene carbonate 139.53
    n-methylformamide 192.56
    2-pentanol 40.83
    n-pentane 1.38
    1-propoxy-2-propanol 65.93
    1-methoxy-2-propyl acetate 83.56
    2-(2-methoxypropoxy) propanol 91.81
    mesitylene 24.49
    ε-caprolactone 149.25
    p-cymene 16.85
    epichlorohydrin 362.22
    1,1,1-trichloroethane 135.79
    2-aminoethanol 131.27
    morpholine-4-carbaldehyde 211.03
    sulfolane 195.84
    2,2,4-trimethylpentane 2.2
    2-methyltetrahydrofuran 109.59
    n-hexyl acetate 36.11
    isooctane 1.49
    2-(2-butoxyethoxy)ethanol 125.73
    sec-butyl acetate 50.05
    tert-butyl acetate 60.43
    decalin 3.23
    glycerin 147.12
    diglyme 240.25
    acrylic acid 170.96
    isopropyl myristate 17.19
    n-butyric acid 214.51
    acetyl acetate 110.44
    di(2-ethylhexyl) phthalate 31.3
    ethyl propionate 64.49
    nitromethane 552.57
    1,2-diethoxyethane 76.43
    benzonitrile 131.17
    trioctyl phosphate 17.27
    1-bromopropane 78.24
    gamma-valerolactone 245.01
    n-decanol 11.88
    triethyl phosphate 33.44
    4-methyl-2-pentanol 32.92
    propionitrile 122.5
    vinylene carbonate 165.71
    1,1,2-trichlorotrifluoroethane 305.08
    DMS 64.05
    cumene 19.88
    2-octanol 9.07
    2-hexanone 59.15
    octyl acetate 22.25
    limonene 20.87
    1,2-dimethoxyethane 186.55
    ethyl orthosilicate 29.59
    tributyl phosphate 24.06
    diacetone alcohol 100.21
    N,N-dimethylaniline 52.46
    acrylonitrile 204.58
    aniline 149.41
    1,3-propanediol 184.67
    bromobenzene 110.84
    dibromomethane 284.22
    1,1,2,2-tetrachloroethane 406.31
    2-methyl-cyclohexyl acetate 46.59
    tetrabutyl urea 33.26
    diisobutyl methanol 16.97
    2-phenylethanol 74.16
    styrene 42.19
    dioctyl adipate 37.2
    dimethyl sulfate 102.59
    ethyl butyrate 54.15
    methyl lactate 85.19
    butyl lactate 38.0
    diethyl carbonate 46.04
    propanediol butyl ether 66.69
    triethyl orthoformate 38.59
    p-tert-butyltoluene 14.31
    methyl 4-tert-butylbenzoate 61.74
    morpholine 228.95
    tert-butylamine 34.12
    n-dodecanol 10.09
    dimethoxymethane 157.31
    ethylene carbonate 128.13
    cyrene 91.31
    2-ethoxyethyl acetate 61.29
    2-ethylhexyl acetate 43.62
    1,2,4-trichlorobenzene 128.87
    4-methylpyridine 219.54
    dibutyl ether 16.05
    2,6-dimethyl-4-heptanol 16.97
    DEF 130.75
    dimethyl isosorbide 122.8
    tetrachloroethylene 246.22
    eugenol 72.9
    triacetin 66.39
    span 80 59.16
    1,4-butanediol 66.07
    1,1-dichloroethane 202.88
    2-methyl-1-pentanol 69.0
    methyl formate 142.44
    2-methyl-1-butanol 69.48
    n-decane 1.15
    butyronitrile 117.99
    3,7-dimethyl-1-octanol 23.46
    1-chlorooctane 7.51
    1-chlorotetradecane 4.22
    n-nonane 0.86
    undecane 1.02
    tert-butylcyclohexane 2.36
    cyclooctane 1.57
    cyclopentanol 62.56
    tetrahydropyran 106.04
    tert-amyl methyl ether 36.51
    2,5,8-trioxanonane 174.54
    1-hexene 8.18
    2-isopropoxyethanol 105.15
    2,2,2-trifluoroethanol 180.53
    methyl butyrate 92.45

    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