Guaiacin

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  • Identifiers

    CAS number
    36531-08-5

    Molecular formula
    C20H24O4

    SMILES
    C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O)OC)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 67.92%
    Spicy 67.63%
    Smoky 50.71%
    Sweet 48.14%
    Vanilla 48.07%
    Woody 47.4%
    Balsamic 42.19%
    Clove 36.82%
    Powdery 34.76%
    Medicinal 33.8%

     

    Flavor
    Bitter 70.99%
    Woody 31.5%
    Spice 28.57%
    Phenolic 28.14%
    Spicy 25.76%
    Medicinal 25.09%
    Smoky 24.3%
    Eugenol 23.75%
    Camphor 23.36%
    Vanilla 22.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    9.2 (weak base)

    Molecular weight
    328.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    560°C

    Flash point

    • 191.46 ˚C est.

  • Synonyms

    • Guaiacin
    • (+)-guaiacin
    • 36531-08-5
    • Guaiacin-
    • O8S88V2539
    • UNII-O8S88V2539
    • (6R,7S,8S)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
    • 2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R,7S,8S)-
    • 4,4'-Dihydroxy-3',5-dimethoxy-2,7'-cyclolignan
    • RefChem:144593
    • 2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, [6R-(6.alpha.,7.beta.,8.alpha.)]-
    • 5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol, 9CI
    • 2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R-(6alpha,7beta,8alpha))-
    • TZAAYUCUPIYQBR-UHFFFAOYSA-N
    • 88547-66-4
    • (6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
    • orb1707938
    • CHEMBL1080351
    • SCHEMBL25046257
    • SCHEMBL29484561
    • CHEBI:68173
    • DTXSID201319141
    • HY-N2247
    • LBA53108
    • s9491
    • AKOS037515111
    • DA-48576
    • DA-53772
    • MS-24926
    • CS-0019570
    • Q27136665
    • (2R,3S,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethyl-tetralin-6-ol
    • Rel-(6R,7S,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
    • 36531-08-5

  • Applications

    Guaiacin, CAS 36531-08-5, is a compound that is considered for use as an intermediate and/or fragrance ingredient in various industrial applications. In practice, it may serve as an odorant or fixative in perfumery and cosmetics; it may be evaluated as a fragrance additive in personal care products. In household and cleaning formulations, it can function as a fragrance ingredient or processing solvent. At the industrial scale, guaiacin is used as a chemical intermediate for organic synthesis. In polymers/plastics, it may be employed as an additive or stabilizer; in coatings, inks, and adhesives, it can act as an additive or fragrance component in formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 31.89
    methanol 36.08
    isopropanol 24.72
    water 0.07
    ethyl acetate 98.17
    n-propanol 38.85
    acetone 83.13
    n-butanol 31.54
    acetonitrile 27.69
    DMF 131.59
    toluene 24.34
    isobutanol 22.92
    1,4-dioxane 112.63
    methyl acetate 74.89
    THF 207.03
    2-butanone 70.58
    n-pentanol 18.88
    sec-butanol 21.54
    n-hexane 1.09
    ethylene glycol 12.79
    NMP 65.41
    cyclohexane 2.77
    DMSO 194.89
    n-butyl acetate 49.91
    n-octanol 10.87
    chloroform 195.79
    n-propyl acetate 44.84
    acetic acid 70.88
    dichloromethane 188.89
    cyclohexanone 92.23
    propylene glycol 15.92
    isopropyl acetate 68.48
    DMAc 135.08
    2-ethoxyethanol 81.07
    isopentanol 29.62
    n-heptane 1.48
    ethyl formate 31.16
    1,2-dichloroethane 146.18
    n-hexanol 27.76
    2-methoxyethanol 133.02
    isobutyl acetate 32.44
    tetrachloromethane 21.4
    n-pentyl acetate 38.65
    transcutol 252.74
    n-heptanol 18.47
    ethylbenzene 12.39
    MIBK 50.28
    2-propoxyethanol 98.88
    tert-butanol 48.8
    MTBE 60.77
    2-butoxyethanol 56.9
    propionic acid 42.5
    o-xylene 17.14
    formic acid 25.58
    diethyl ether 74.55
    m-xylene 18.61
    p-xylene 13.81
    chlorobenzene 39.0
    dimethyl carbonate 76.1
    n-octane 1.04
    formamide 72.18
    cyclopentanone 124.11
    2-pentanone 67.67
    anisole 38.36
    cyclopentyl methyl ether 66.8
    gamma-butyrolactone 137.91
    1-methoxy-2-propanol 103.22
    pyridine 66.98
    3-pentanone 57.92
    furfural 109.79
    n-dodecane 0.77
    diethylene glycol 86.24
    diisopropyl ether 20.7
    tert-amyl alcohol 36.59
    acetylacetone 115.89
    n-hexadecane 0.92
    acetophenone 43.7
    methyl propionate 91.81
    isopentyl acetate 54.69
    trichloroethylene 251.98
    n-nonanol 12.43
    cyclohexanol 29.3
    benzyl alcohol 34.11
    2-ethylhexanol 17.59
    isooctanol 17.87
    dipropyl ether 25.83
    1,2-dichlorobenzene 44.47
    ethyl lactate 33.16
    propylene carbonate 64.9
    n-methylformamide 59.3
    2-pentanol 21.25
    n-pentane 1.24
    1-propoxy-2-propanol 62.67
    1-methoxy-2-propyl acetate 101.87
    2-(2-methoxypropoxy) propanol 54.9
    mesitylene 12.37
    ε-caprolactone 76.85
    p-cymene 12.89
    epichlorohydrin 207.42
    1,1,1-trichloroethane 87.85
    2-aminoethanol 24.97
    morpholine-4-carbaldehyde 134.56
    sulfolane 175.07
    2,2,4-trimethylpentane 1.87
    2-methyltetrahydrofuran 68.04
    n-hexyl acetate 36.74
    isooctane 1.57
    2-(2-butoxyethoxy)ethanol 75.44
    sec-butyl acetate 35.01
    tert-butyl acetate 88.12
    decalin 2.22
    glycerin 38.98
    diglyme 167.12
    acrylic acid 45.59
    isopropyl myristate 16.03
    n-butyric acid 56.32
    acetyl acetate 73.6
    di(2-ethylhexyl) phthalate 19.91
    ethyl propionate 44.74
    nitromethane 167.6
    1,2-diethoxyethane 76.0
    benzonitrile 29.12
    trioctyl phosphate 14.84
    1-bromopropane 39.99
    gamma-valerolactone 169.7
    n-decanol 9.35
    triethyl phosphate 29.36
    4-methyl-2-pentanol 18.84
    propionitrile 31.82
    vinylene carbonate 62.6
    1,1,2-trichlorotrifluoroethane 171.65
    DMS 64.05
    cumene 10.09
    2-octanol 11.5
    2-hexanone 32.73
    octyl acetate 19.6
    limonene 15.51
    1,2-dimethoxyethane 123.75
    ethyl orthosilicate 28.47
    tributyl phosphate 17.89
    diacetone alcohol 88.39
    N,N-dimethylaniline 27.02
    acrylonitrile 48.49
    aniline 40.03
    1,3-propanediol 50.36
    bromobenzene 39.9
    dibromomethane 93.68
    1,1,2,2-tetrachloroethane 188.59
    2-methyl-cyclohexyl acetate 37.58
    tetrabutyl urea 21.92
    diisobutyl methanol 15.29
    2-phenylethanol 43.92
    styrene 14.17
    dioctyl adipate 28.59
    dimethyl sulfate 115.72
    ethyl butyrate 39.61
    methyl lactate 54.88
    butyl lactate 34.69
    diethyl carbonate 34.17
    propanediol butyl ether 38.8
    triethyl orthoformate 35.63
    p-tert-butyltoluene 13.49
    methyl 4-tert-butylbenzoate 51.24
    morpholine 128.48
    tert-butylamine 20.57
    n-dodecanol 7.03
    dimethoxymethane 175.94
    ethylene carbonate 56.84
    cyrene 59.36
    2-ethoxyethyl acetate 81.7
    2-ethylhexyl acetate 39.11
    1,2,4-trichlorobenzene 56.27
    4-methylpyridine 52.62
    dibutyl ether 16.23
    2,6-dimethyl-4-heptanol 15.29
    DEF 71.42
    dimethyl isosorbide 110.03
    tetrachloroethylene 121.57
    eugenol 49.46
    triacetin 58.75
    span 80 39.13
    1,4-butanediol 16.77
    1,1-dichloroethane 78.11
    2-methyl-1-pentanol 21.4
    methyl formate 51.21
    2-methyl-1-butanol 24.31
    n-decane 1.41
    butyronitrile 21.4
    3,7-dimethyl-1-octanol 15.12
    1-chlorooctane 7.76
    1-chlorotetradecane 3.28
    n-nonane 1.18
    undecane 0.99
    tert-butylcyclohexane 2.18
    cyclooctane 1.34
    cyclopentanol 27.27
    tetrahydropyran 80.15
    tert-amyl methyl ether 40.68
    2,5,8-trioxanonane 108.18
    1-hexene 5.44
    2-isopropoxyethanol 59.2
    2,2,2-trifluoroethanol 41.53
    methyl butyrate 45.78

    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