Guaiacol nicotinate

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  • Identifiers

    CAS number
    15057-98-4

    Molecular formula
    C13H11NO3

    SMILES
    COC1=CC=CC=C1OC(=O)C2=CN=CC=C2

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 64.18%
    Balsamic 51.61%
    Vanilla 49.23%
    Floral 43.41%
    Phenolic 42.05%
    Herbal 41.42%
    Spicy 40.1%
    Powdery 39.0%
    Aromatic 37.39%
    Woody 34.72%

     

    Flavor
    Bitter 53.3%
    Herbal 42.89%
    Sweet 39.31%
    Balsam 36.91%
    Faint 28.86%
    Tobacco 28.35%
    Powdery 28.28%
    Woody 26.88%
    Balsamic 26.71%
    Wintergreen 24.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    5.7 (weak acid)

    Molecular weight
    229.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    370°C

    Flash point

    • 157.23 ˚C est.

  • Synonyms

    • Guaiacol nicotinate
    • 15057-98-4
    • 2-Methoxyphenyl nicotinate
    • 0NL78157RR
    • EINECS 239-123-1
    • Nicotinic acid, 2-methoxyphenyl ester
    • DTXSID00164575
    • 3-Pyridinecarboxylic acid, 2-methoxyphenyl ester
    • RefChem:782756
    • DTXCID6087066
    • GUAIACYL NICOTINATE
    • (2-methoxyphenyl) pyridine-3-carboxylate
    • 2-methoxyphenyl pyridine-3-carboxylate
    • UNII-0NL78157RR
    • SCHEMBL29855615
    • SCHEMBL30304968
    • KVPUDAXRVGUATI-UHFFFAOYSA-N
    • AKOS024334823
    • DB-043060
    • NS00024919
    • Q27237006
    • 15057-98-4

  • Applications

    Guaiacol nicotinate (CAS 15057-98-4) is primarily used as an aroma-related compound; in perfumery it serves as an odorant and fragrance ingredient with smoky, warm notes, and in cosmetics/personal care it may be included as a fragrance additive or fixative to enhance scent longevity. It also acts as an intermediate in industrial manufacturing for the synthesis of specialty chemicals and derivative esters. In coatings/inks and in some household products, it is used to contribute fragrance and sensory attributes. Its use is subject to formulation requirements and local regulations, with specific applications depending on purity and regulatory status.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.16
    methanol 52.12
    isopropanol 21.27
    water 0.17
    ethyl acetate 286.39
    n-propanol 29.6
    acetone 198.08
    n-butanol 33.28
    acetonitrile 248.75
    DMF 155.81
    toluene 222.8
    isobutanol 24.01
    1,4-dioxane 186.97
    methyl acetate 213.49
    THF 282.89
    2-butanone 164.98
    n-pentanol 28.93
    sec-butanol 29.66
    n-hexane 2.87
    ethylene glycol 19.97
    NMP 115.68
    cyclohexane 12.0
    DMSO 235.22
    n-butyl acetate 88.23
    n-octanol 12.2
    chloroform 575.11
    n-propyl acetate 110.22
    acetic acid 206.09
    dichloromethane 729.06
    cyclohexanone 201.68
    propylene glycol 15.4
    isopropyl acetate 108.12
    DMAc 251.47
    2-ethoxyethanol 96.05
    isopentanol 42.84
    n-heptane 3.77
    ethyl formate 110.59
    1,2-dichloroethane 560.96
    n-hexanol 31.59
    2-methoxyethanol 173.67
    isobutyl acetate 55.31
    tetrachloromethane 31.28
    n-pentyl acetate 38.86
    transcutol 376.11
    n-heptanol 16.94
    ethylbenzene 60.11
    MIBK 74.39
    2-propoxyethanol 79.28
    tert-butanol 57.04
    MTBE 72.89
    2-butoxyethanol 49.9
    propionic acid 83.51
    o-xylene 80.24
    formic acid 85.87
    diethyl ether 128.31
    m-xylene 80.26
    p-xylene 68.77
    chlorobenzene 185.11
    dimethyl carbonate 115.32
    n-octane 1.78
    formamide 242.42
    cyclopentanone 218.68
    2-pentanone 131.11
    anisole 110.46
    cyclopentyl methyl ether 119.01
    gamma-butyrolactone 285.91
    1-methoxy-2-propanol 91.0
    pyridine 380.62
    3-pentanone 131.97
    furfural 320.54
    n-dodecane 1.96
    diethylene glycol 86.56
    diisopropyl ether 25.55
    tert-amyl alcohol 59.17
    acetylacetone 210.17
    n-hexadecane 2.32
    acetophenone 120.06
    methyl propionate 193.31
    isopentyl acetate 77.41
    trichloroethylene 962.0
    n-nonanol 13.2
    cyclohexanol 60.63
    benzyl alcohol 89.63
    2-ethylhexanol 27.08
    isooctanol 16.84
    dipropyl ether 38.55
    1,2-dichlorobenzene 140.71
    ethyl lactate 45.65
    propylene carbonate 149.68
    n-methylformamide 113.03
    2-pentanol 26.47
    n-pentane 3.25
    1-propoxy-2-propanol 51.04
    1-methoxy-2-propyl acetate 91.24
    2-(2-methoxypropoxy) propanol 66.79
    mesitylene 35.89
    ε-caprolactone 164.73
    p-cymene 25.92
    epichlorohydrin 493.91
    1,1,1-trichloroethane 258.65
    2-aminoethanol 31.06
    morpholine-4-carbaldehyde 174.3
    sulfolane 252.34
    2,2,4-trimethylpentane 4.3
    2-methyltetrahydrofuran 158.67
    n-hexyl acetate 48.04
    isooctane 2.41
    2-(2-butoxyethoxy)ethanol 83.27
    sec-butyl acetate 71.37
    tert-butyl acetate 92.0
    decalin 7.0
    glycerin 43.92
    diglyme 216.61
    acrylic acid 109.94
    isopropyl myristate 22.96
    n-butyric acid 114.63
    acetyl acetate 196.99
    di(2-ethylhexyl) phthalate 27.4
    ethyl propionate 109.74
    nitromethane 522.43
    1,2-diethoxyethane 96.97
    benzonitrile 137.86
    trioctyl phosphate 16.7
    1-bromopropane 153.39
    gamma-valerolactone 246.51
    n-decanol 10.9
    triethyl phosphate 43.81
    4-methyl-2-pentanol 21.29
    propionitrile 148.46
    vinylene carbonate 165.72
    1,1,2-trichlorotrifluoroethane 248.24
    DMS 87.98
    cumene 30.23
    2-octanol 10.6
    2-hexanone 81.45
    octyl acetate 26.96
    limonene 33.85
    1,2-dimethoxyethane 194.98
    ethyl orthosilicate 38.92
    tributyl phosphate 24.35
    diacetone alcohol 96.79
    N,N-dimethylaniline 60.76
    acrylonitrile 241.03
    aniline 172.96
    1,3-propanediol 54.97
    bromobenzene 204.65
    dibromomethane 394.95
    1,1,2,2-tetrachloroethane 549.58
    2-methyl-cyclohexyl acetate 54.8
    tetrabutyl urea 32.41
    diisobutyl methanol 19.99
    2-phenylethanol 69.16
    styrene 87.97
    dioctyl adipate 42.31
    dimethyl sulfate 158.66
    ethyl butyrate 81.95
    methyl lactate 69.4
    butyl lactate 32.77
    diethyl carbonate 68.29
    propanediol butyl ether 35.18
    triethyl orthoformate 53.49
    p-tert-butyltoluene 23.31
    methyl 4-tert-butylbenzoate 64.69
    morpholine 191.75
    tert-butylamine 30.62
    n-dodecanol 9.58
    dimethoxymethane 188.8
    ethylene carbonate 128.91
    cyrene 73.04
    2-ethoxyethyl acetate 74.72
    2-ethylhexyl acetate 60.7
    1,2,4-trichlorobenzene 156.94
    4-methylpyridine 268.38
    dibutyl ether 28.27
    2,6-dimethyl-4-heptanol 19.99
    DEF 143.47
    dimethyl isosorbide 120.47
    tetrachloroethylene 335.31
    eugenol 63.24
    triacetin 71.79
    span 80 40.53
    1,4-butanediol 18.46
    1,1-dichloroethane 312.2
    2-methyl-1-pentanol 40.06
    methyl formate 124.45
    2-methyl-1-butanol 38.29
    n-decane 2.63
    butyronitrile 110.19
    3,7-dimethyl-1-octanol 19.24
    1-chlorooctane 13.37
    1-chlorotetradecane 7.11
    n-nonane 2.14
    undecane 2.22
    tert-butylcyclohexane 5.14
    cyclooctane 3.86
    cyclopentanol 43.01
    tetrahydropyran 164.68
    tert-amyl methyl ether 63.9
    2,5,8-trioxanonane 141.22
    1-hexene 18.44
    2-isopropoxyethanol 61.95
    2,2,2-trifluoroethanol 96.77
    methyl butyrate 117.8

    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