Guaiacol isobutyrate

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  • Identifiers

    CAS number
    723759-62-4

    Molecular formula
    C11H14O3

    SMILES
    CC(C)C(=O)OC1=CC=CC=C1OC

  • Odor profile

    Fragrance
    Fruity 94.39%
    Sweet 55.38%
    Berry 50.84%
    Caramellic 44.33%
    Tropical 35.63%
    Vanilla 35.47%
    Strawberry 35.28%
    Nutty 33.32%
    Creamy 30.13%
    Spicy 28.86%

     

    Flavor
    Fruity 63.15%
    Sweet 49.69%
    Woody 30.58%
    Floral 29.08%
    Berry 27.63%
    Tropical 26.2%
    Herbal 26.09%
    Grape 25.7%
    Musty 25.52%
    Powdery 25.08%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.31 (neutral)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point

    • 98.04 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Guaiacol isobutyrate
    • 2-Methoxyphenyl isobutyrate
    • 723759-62-4
    • FEMA No. 4608
    • 2-Methoxyphenyl-2-methyl propanoate
    • UNII-33495443UT
    • (2-methoxyphenyl) 2-methylpropanoate
    • Propanoic acid, 2-methyl-, 2-methoxyphenyl ester
    • 2-methoxyphenyl 2-methylpropanoate
    • 33495443UT
    • GUAIACYL ISOBUTYRATE
    • DTXSID80222682
    • SCHEMBL4090809
    • DTXCID10145173
    • Isobutyric acid 2-methoxyphenyl ester
    • NS00127080
    • G72599
    • AN-652/42191176
    • Q27256220

  • Applications

    Guaiacol isobutyrate (CAS 723759-62-4) is an aromatic ester that merges the gentle smoky nuance of guaiacol with the buttery-fruity facet of isobutyrate, giving it wide utility in flavor and fragrance sectors to build roasted meat, coffee, vanilla, cocoa and spice notes in beverages, confectionery and baked goods, while deepening umami in processed meat, seafood and instant noodles; in perfumery it serves as a warm, sweet-woody base note that fixes volatile oils and prolongs longevity; additionally it is exploited as a pharmaceutical intermediate whose methoxy-phenolic scaffold offers antioxidant, antimicrobial and expectorant potential for cough syrups, antiseptics and cosmetic antioxidants, and is explored as a specialty solvent in polymerization reactions and as a flavor-masking agent in oral-care formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1234.25
    methanol 1474.34
    isopropanol 960.27
    water 4.43
    ethyl acetate 2550.19
    n-propanol 971.91
    acetone 2985.71
    n-butanol 981.42
    acetonitrile 2768.66
    DMF 2069.86
    toluene 1145.16
    isobutanol 842.99
    1,4-dioxane 2171.44
    methyl acetate 2273.98
    THF 2031.76
    2-butanone 2116.03
    n-pentanol 676.81
    sec-butanol 1020.96
    n-hexane 122.51
    ethylene glycol 196.15
    NMP 1453.7
    cyclohexane 376.24
    DMSO 1220.86
    n-butyl acetate 1302.11
    n-octanol 386.39
    chloroform 5794.83
    n-propyl acetate 1326.99
    acetic acid 2177.05
    dichloromethane 5623.11
    cyclohexanone 2275.41
    propylene glycol 197.04
    isopropyl acetate 1125.66
    DMAc 1808.6
    2-ethoxyethanol 1064.22
    isopentanol 931.91
    n-heptane 76.17
    ethyl formate 1656.76
    1,2-dichloroethane 3211.65
    n-hexanol 604.24
    2-methoxyethanol 1454.54
    isobutyl acetate 657.07
    tetrachloromethane 806.18
    n-pentyl acetate 644.06
    transcutol 2048.25
    n-heptanol 340.55
    ethylbenzene 629.86
    MIBK 760.49
    2-propoxyethanol 802.75
    tert-butanol 1464.2
    MTBE 1558.18
    2-butoxyethanol 587.09
    propionic acid 1096.41
    o-xylene 667.44
    formic acid 684.51
    diethyl ether 1576.97
    m-xylene 622.65
    p-xylene 925.15
    chlorobenzene 1480.67
    dimethyl carbonate 729.33
    n-octane 53.6
    formamide 1476.94
    cyclopentanone 2158.69
    2-pentanone 1598.25
    anisole 1107.25
    cyclopentyl methyl ether 1050.94
    gamma-butyrolactone 2437.26
    1-methoxy-2-propanol 858.27
    pyridine 2642.84
    3-pentanone 1324.13
    furfural 2081.82
    n-dodecane 43.71
    diethylene glycol 558.13
    diisopropyl ether 392.64
    tert-amyl alcohol 1314.1
    acetylacetone 1784.32
    n-hexadecane 50.93
    acetophenone 1025.15
    methyl propionate 1469.25
    isopentyl acetate 992.75
    trichloroethylene 6419.68
    n-nonanol 328.48
    cyclohexanol 1079.21
    benzyl alcohol 801.75
    2-ethylhexanol 419.72
    isooctanol 281.88
    dipropyl ether 450.49
    1,2-dichlorobenzene 1167.87
    ethyl lactate 385.5
    propylene carbonate 1478.16
    n-methylformamide 1381.08
    2-pentanol 726.63
    n-pentane 122.9
    1-propoxy-2-propanol 528.08
    1-methoxy-2-propyl acetate 699.62
    2-(2-methoxypropoxy) propanol 447.95
    mesitylene 354.2
    ε-caprolactone 1736.02
    p-cymene 263.46
    epichlorohydrin 2759.6
    1,1,1-trichloroethane 2989.91
    2-aminoethanol 387.54
    morpholine-4-carbaldehyde 1511.5
    sulfolane 1804.31
    2,2,4-trimethylpentane 92.32
    2-methyltetrahydrofuran 1781.75
    n-hexyl acetate 867.2
    isooctane 54.08
    2-(2-butoxyethoxy)ethanol 630.21
    sec-butyl acetate 743.57
    tert-butyl acetate 950.3
    decalin 144.79
    glycerin 277.96
    diglyme 1428.91
    acrylic acid 1043.5
    isopropyl myristate 278.04
    n-butyric acid 1666.85
    acetyl acetate 1549.91
    di(2-ethylhexyl) phthalate 230.9
    ethyl propionate 1021.23
    nitromethane 4063.77
    1,2-diethoxyethane 944.58
    benzonitrile 1307.91
    trioctyl phosphate 180.87
    1-bromopropane 1438.85
    gamma-valerolactone 2201.38
    n-decanol 231.35
    triethyl phosphate 317.83
    4-methyl-2-pentanol 367.0
    propionitrile 1636.72
    vinylene carbonate 1469.62
    1,1,2-trichlorotrifluoroethane 1563.23
    DMS 685.26
    cumene 351.26
    2-octanol 275.16
    2-hexanone 1017.73
    octyl acetate 382.32
    limonene 351.48
    1,2-dimethoxyethane 1797.24
    ethyl orthosilicate 304.14
    tributyl phosphate 239.76
    diacetone alcohol 819.3
    N,N-dimethylaniline 597.6
    acrylonitrile 2025.8
    aniline 1051.73
    1,3-propanediol 775.53
    bromobenzene 1749.56
    dibromomethane 3358.6
    1,1,2,2-tetrachloroethane 4342.14
    2-methyl-cyclohexyl acetate 494.94
    tetrabutyl urea 276.45
    diisobutyl methanol 237.49
    2-phenylethanol 611.0
    styrene 842.22
    dioctyl adipate 377.49
    dimethyl sulfate 763.81
    ethyl butyrate 816.06
    methyl lactate 421.22
    butyl lactate 365.81
    diethyl carbonate 613.44
    propanediol butyl ether 424.04
    triethyl orthoformate 451.65
    p-tert-butyltoluene 239.82
    methyl 4-tert-butylbenzoate 521.33
    morpholine 2157.33
    tert-butylamine 913.31
    n-dodecanol 171.04
    dimethoxymethane 1353.51
    ethylene carbonate 1261.88
    cyrene 466.76
    2-ethoxyethyl acetate 799.28
    2-ethylhexyl acetate 752.86
    1,2,4-trichlorobenzene 1324.72
    4-methylpyridine 2400.21
    dibutyl ether 530.16
    2,6-dimethyl-4-heptanol 237.49
    DEF 1660.87
    dimethyl isosorbide 720.92
    tetrachloroethylene 2934.39
    eugenol 501.67
    triacetin 665.0
    span 80 361.89
    1,4-butanediol 304.51
    1,1-dichloroethane 3196.06
    2-methyl-1-pentanol 703.79
    methyl formate 1384.82
    2-methyl-1-butanol 893.19
    n-decane 75.55
    butyronitrile 1666.81
    3,7-dimethyl-1-octanol 334.36
    1-chlorooctane 324.79
    1-chlorotetradecane 118.75
    n-nonane 74.51
    undecane 54.94
    tert-butylcyclohexane 115.26
    cyclooctane 96.95
    cyclopentanol 893.83
    tetrahydropyran 2053.68
    tert-amyl methyl ether 999.12
    2,5,8-trioxanonane 791.92
    1-hexene 454.37
    2-isopropoxyethanol 714.37
    2,2,2-trifluoroethanol 789.87
    methyl butyrate 1503.65

    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