Arecaidine

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  • Identifiers

    CAS number
    499-04-7

    Molecular formula
    C7H11NO2

    SMILES
    CN1CCC=C(C1)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 59.75%
    Roasted 28.11%
    Nutty 25.45%
    Popcorn 23.0%
    Savory 20.75%
    Burnt 20.35%
    Caramellic 19.63%
    Animal 17.99%
    Cooked 17.94%
    Meaty 17.81%

     

    Flavor
    Bitter 34.76%
    Odorless 33.28%
    Nutty 23.18%
    Very mild 22.03%
    Taco 21.2%
    Maple syrup 20.68%
    Cotton candy 20.49%
    Bread crust 20.38%
    Extremely sweet 20.31%
    Fenugreek 20.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.3

    pKa est.
    7.54 (neutral)

    Molecular weight
    141.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    255°C

    Melting point expt.

    • 223 - 224 °C

    Flash point

    • 132.2 ˚C est.

  • Synonyms

    • Arecaidine
    • 499-04-7
    • Arecaine
    • Methylguvacine
    • N-Methylguvacine
    • 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
    • 1,2,5,6-Tetrahydro-1-methylnicotinic acid
    • 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid
    • 0S8YEV0D4O
    • NSC-76017
    • DTXSID60198139
    • NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-
    • 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylic acid
    • RefChem:113798
    • DTXCID40120630
    • 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
    • 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid
    • NSC 76017
    • NSC76017
    • CHEMBL432561
    • 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-
    • UNII-0S8YEV0D4O
    • BRN 0112366
    • Methylguvacin
    • ARECAIDINE [MI]
    • orb104618
    • SCHEMBL336164
    • CHEBI:2813
    • GTPL9487
    • WLZ4681
    • ALBB-031706
    • HY-N2368
    • BDBM50000107
    • MFCD00985225
    • MSK169080
    • STL565165
    • AKOS004912635
    • EBC-618591
    • DA-42310
    • MS-22815
    • CS-0022549
    • Nicotinic acid,2,5,6-tetrahydro-1-methyl-
    • 1,2,5,6-Tetrahydro-1-methyl-Nicotinic acid
    • C15864
    • Q9159393
    • 3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-
    • 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid
    • 1-Methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid #
    • 499-04-7

  • Applications

    Arecaidine (CAS 499-04-7) is primarily used as an intermediate in organic synthesis, particularly for nitrogen-containing heterocycles; it is a common research reagent in medicinal chemistry and synthetic chemistry to prepare derivatives and to serve as a building block for drug candidates and related agrochemical research; it may also function as a precursor for specialty polymers or functional monomers used in materials research, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.37
    methanol 53.63
    isopropanol 15.17
    water 43.25
    ethyl acetate 6.68
    n-propanol 19.3
    acetone 8.72
    n-butanol 10.32
    acetonitrile 4.07
    DMF 75.57
    toluene 2.61
    isobutanol 15.26
    1,4-dioxane 15.03
    methyl acetate 8.83
    THF 30.15
    2-butanone 7.92
    n-pentanol 8.06
    sec-butanol 12.17
    n-hexane 0.27
    ethylene glycol 71.29
    NMP 76.91
    cyclohexane 0.29
    DMSO 74.17
    n-butyl acetate 7.92
    n-octanol 7.47
    chloroform 22.5
    n-propyl acetate 3.97
    acetic acid 32.37
    dichloromethane 16.05
    cyclohexanone 18.81
    propylene glycol 53.38
    isopropyl acetate 4.59
    DMAc 67.97
    2-ethoxyethanol 32.21
    isopentanol 11.56
    n-heptane 0.51
    ethyl formate 12.58
    1,2-dichloroethane 9.47
    n-hexanol 19.21
    2-methoxyethanol 70.2
    isobutyl acetate 3.76
    tetrachloromethane 6.59
    n-pentyl acetate 5.69
    transcutol 36.87
    n-heptanol 12.76
    ethylbenzene 2.61
    MIBK 7.16
    2-propoxyethanol 52.46
    tert-butanol 22.6
    MTBE 4.22
    2-butoxyethanol 30.76
    propionic acid 32.79
    o-xylene 4.86
    formic acid 88.12
    diethyl ether 1.64
    m-xylene 5.84
    p-xylene 3.66
    chlorobenzene 5.59
    dimethyl carbonate 8.45
    n-octane 0.31
    formamide 53.96
    cyclopentanone 32.74
    2-pentanone 6.38
    anisole 6.86
    cyclopentyl methyl ether 10.58
    gamma-butyrolactone 46.03
    1-methoxy-2-propanol 45.21
    pyridine 11.1
    3-pentanone 4.67
    furfural 50.55
    n-dodecane 0.29
    diethylene glycol 77.4
    diisopropyl ether 1.3
    tert-amyl alcohol 18.39
    acetylacetone 11.69
    n-hexadecane 0.33
    acetophenone 11.61
    methyl propionate 11.02
    isopentyl acetate 9.01
    trichloroethylene 26.04
    n-nonanol 6.62
    cyclohexanol 11.16
    benzyl alcohol 14.92
    2-ethylhexanol 9.36
    isooctanol 9.95
    dipropyl ether 3.36
    1,2-dichlorobenzene 9.28
    ethyl lactate 12.97
    propylene carbonate 23.53
    n-methylformamide 49.01
    2-pentanol 6.37
    n-pentane 0.24
    1-propoxy-2-propanol 29.16
    1-methoxy-2-propyl acetate 16.28
    2-(2-methoxypropoxy) propanol 26.42
    mesitylene 4.22
    ε-caprolactone 21.02
    p-cymene 4.34
    epichlorohydrin 36.42
    1,1,1-trichloroethane 10.47
    2-aminoethanol 79.7
    morpholine-4-carbaldehyde 64.68
    sulfolane 72.67
    2,2,4-trimethylpentane 0.49
    2-methyltetrahydrofuran 14.04
    n-hexyl acetate 8.27
    isooctane 0.47
    2-(2-butoxyethoxy)ethanol 30.79
    sec-butyl acetate 3.14
    tert-butyl acetate 7.37
    decalin 0.56
    glycerin 100.73
    diglyme 42.98
    acrylic acid 38.53
    isopropyl myristate 3.63
    n-butyric acid 24.47
    acetyl acetate 5.92
    di(2-ethylhexyl) phthalate 10.0
    ethyl propionate 4.87
    nitromethane 32.91
    1,2-diethoxyethane 4.72
    benzonitrile 10.48
    trioctyl phosphate 7.35
    1-bromopropane 3.17
    gamma-valerolactone 51.58
    n-decanol 4.91
    triethyl phosphate 7.26
    4-methyl-2-pentanol 6.87
    propionitrile 5.94
    vinylene carbonate 23.56
    1,1,2-trichlorotrifluoroethane 70.35
    DMS 9.69
    cumene 3.3
    2-octanol 5.93
    2-hexanone 4.57
    octyl acetate 5.63
    limonene 4.75
    1,2-dimethoxyethane 22.24
    ethyl orthosilicate 6.18
    tributyl phosphate 6.82
    diacetone alcohol 23.62
    N,N-dimethylaniline 8.07
    acrylonitrile 12.32
    aniline 9.12
    1,3-propanediol 53.92
    bromobenzene 4.58
    dibromomethane 8.59
    1,1,2,2-tetrachloroethane 26.66
    2-methyl-cyclohexyl acetate 9.08
    tetrabutyl urea 10.2
    diisobutyl methanol 5.9
    2-phenylethanol 20.1
    styrene 2.2
    dioctyl adipate 6.58
    dimethyl sulfate 25.53
    ethyl butyrate 5.91
    methyl lactate 25.37
    butyl lactate 13.18
    diethyl carbonate 5.22
    propanediol butyl ether 30.17
    triethyl orthoformate 5.74
    p-tert-butyltoluene 4.35
    methyl 4-tert-butylbenzoate 18.91
    morpholine 22.17
    tert-butylamine 7.72
    n-dodecanol 3.56
    dimethoxymethane 21.42
    ethylene carbonate 15.81
    cyrene 34.01
    2-ethoxyethyl acetate 9.28
    2-ethylhexyl acetate 6.25
    1,2,4-trichlorobenzene 12.64
    4-methylpyridine 10.02
    dibutyl ether 1.79
    2,6-dimethyl-4-heptanol 5.9
    DEF 13.09
    dimethyl isosorbide 37.7
    tetrachloroethylene 20.82
    eugenol 25.77
    triacetin 10.4
    span 80 23.08
    1,4-butanediol 27.66
    1,1-dichloroethane 8.77
    2-methyl-1-pentanol 8.95
    methyl formate 35.2
    2-methyl-1-butanol 12.05
    n-decane 0.41
    butyronitrile 4.44
    3,7-dimethyl-1-octanol 7.87
    1-chlorooctane 2.26
    1-chlorotetradecane 0.99
    n-nonane 0.36
    undecane 0.34
    tert-butylcyclohexane 0.68
    cyclooctane 0.24
    cyclopentanol 23.29
    tetrahydropyran 5.61
    tert-amyl methyl ether 4.75
    2,5,8-trioxanonane 34.73
    1-hexene 0.95
    2-isopropoxyethanol 18.3
    2,2,2-trifluoroethanol 34.39
    methyl butyrate 7.09

    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