Pseudocumenol

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  • Identifiers

    CAS number
    496-78-6

    Molecular formula
    C9H12O

    SMILES
    CC1=CC(=C(C=C1C)O)C

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 81.62%
    Smoky 60.5%
    Spicy 57.87%
    Medicinal 56.44%
    Leathery 53.84%
    Woody 48.46%
    Burnt 42.03%
    Animal 35.59%
    Musty 34.75%
    Dry 33.88%

     

    Flavor
    Phenolic 60.0%
    Medicinal 45.91%
    Smoke 36.54%
    Smoky 33.97%
    Bacon 31.93%
    Sweet 29.49%
    Phenol 28.87%
    Leather 27.73%
    Musty 27.53%
    Woody 27.46%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    10.33 (weak base)

    Molecular weight
    136.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    233°C

    Flash point

    • 100.02 ˚C est.

  • Synonyms

    • 2,4,5-TRIMETHYLPHENOL
    • 496-78-6
    • Pseudocumenol
    • Phenol, 2,4,5-trimethyl-
    • 5-Hydroxypseudocumene
    • 1-Hydroxy-2,4,5-trimethylbenzene
    • EINECS 207-832-5
    • NSC 38776
    • BRN 2040904
    • 3PCA9E425C
    • NSC-38776
    • DTXSID2060094
    • 4-06-00-03247 (Beilstein Handbook Reference)
    • UNII-3PCA9E425C
    • MFCD00020050
    • SCHEMBL395019
    • DTXCID5040706
    • NSC38776
    • AKOS000275084
    • AS-76094
    • CS-0358957
    • NS00031939
    • F87364
    • 2,4,5-Trimethylphenol 100 microg/mL in Acetonitrile
    • Q27257859
    • 207-832-5

  • Applications

    Pseudocumenol (CAS 496-78-6) is used as an odorant and fragrance ingredient in perfumery and cosmetics, contributing to aroma profiles; it is commonly evaluated as an intermediate in the synthesis of other fragrance compounds and related aroma chemicals; in household products and cleaners, coatings, and inks, it may be added as a fragrance component; in polymer and plastics applications, it may act as a scent modifier or processing aid within permissible concentration limits; its use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1564.26
    methanol 1566.53
    isopropanol 1220.52
    water 5.26
    ethyl acetate 1286.28
    n-propanol 1339.59
    acetone 1432.78
    n-butanol 1012.57
    acetonitrile 1903.23
    DMF 1254.72
    toluene 311.13
    isobutanol 794.61
    1,4-dioxane 3034.5
    methyl acetate 1267.91
    THF 3030.44
    2-butanone 1378.15
    n-pentanol 688.29
    sec-butanol 947.19
    n-hexane 286.69
    ethylene glycol 176.15
    NMP 564.34
    cyclohexane 162.35
    DMSO 982.99
    n-butyl acetate 775.03
    n-octanol 436.65
    chloroform 1693.45
    n-propyl acetate 647.45
    acetic acid 453.3
    dichloromethane 1485.02
    cyclohexanone 1052.01
    propylene glycol 229.69
    isopropyl acetate 606.14
    DMAc 564.57
    2-ethoxyethanol 864.37
    isopentanol 651.3
    n-heptane 161.45
    ethyl formate 756.58
    1,2-dichloroethane 1224.66
    n-hexanol 1016.97
    2-methoxyethanol 1243.15
    isobutyl acetate 360.62
    tetrachloromethane 417.74
    n-pentyl acetate 422.67
    transcutol 1096.77
    n-heptanol 479.58
    ethylbenzene 273.19
    MIBK 526.55
    2-propoxyethanol 1280.01
    tert-butanol 1282.07
    MTBE 1485.08
    2-butoxyethanol 649.35
    propionic acid 635.36
    o-xylene 220.9
    formic acid 191.35
    diethyl ether 1811.18
    m-xylene 244.97
    p-xylene 308.35
    chlorobenzene 406.1
    dimethyl carbonate 311.09
    n-octane 90.93
    formamide 448.49
    cyclopentanone 1397.45
    2-pentanone 999.13
    anisole 529.77
    cyclopentyl methyl ether 1038.57
    gamma-butyrolactone 1419.61
    1-methoxy-2-propanol 984.0
    pyridine 933.71
    3-pentanone 738.03
    furfural 714.76
    n-dodecane 56.82
    diethylene glycol 596.71
    diisopropyl ether 417.43
    tert-amyl alcohol 937.96
    acetylacetone 696.15
    n-hexadecane 62.87
    acetophenone 325.63
    methyl propionate 850.35
    isopentyl acetate 587.44
    trichloroethylene 1396.77
    n-nonanol 365.35
    cyclohexanol 531.31
    benzyl alcohol 317.67
    2-ethylhexanol 468.58
    isooctanol 353.15
    dipropyl ether 684.08
    1,2-dichlorobenzene 322.78
    ethyl lactate 192.08
    propylene carbonate 554.57
    n-methylformamide 1009.65
    2-pentanol 716.47
    n-pentane 187.51
    1-propoxy-2-propanol 754.2
    1-methoxy-2-propyl acetate 554.46
    2-(2-methoxypropoxy) propanol 314.32
    mesitylene 171.84
    ε-caprolactone 812.47
    p-cymene 146.99
    epichlorohydrin 1780.48
    1,1,1-trichloroethane 1119.94
    2-aminoethanol 437.92
    morpholine-4-carbaldehyde 926.12
    sulfolane 955.39
    2,2,4-trimethylpentane 82.12
    2-methyltetrahydrofuran 1762.23
    n-hexyl acetate 605.93
    isooctane 87.75
    2-(2-butoxyethoxy)ethanol 551.9
    sec-butyl acetate 375.06
    tert-butyl acetate 616.02
    decalin 102.62
    glycerin 243.16
    diglyme 992.72
    acrylic acid 361.51
    isopropyl myristate 226.35
    n-butyric acid 800.64
    acetyl acetate 408.44
    di(2-ethylhexyl) phthalate 136.02
    ethyl propionate 533.62
    nitromethane 1315.08
    1,2-diethoxyethane 814.44
    benzonitrile 367.68
    trioctyl phosphate 136.22
    1-bromopropane 879.87
    gamma-valerolactone 1517.95
    n-decanol 277.39
    triethyl phosphate 170.3
    4-methyl-2-pentanol 363.39
    propionitrile 1343.97
    vinylene carbonate 482.02
    1,1,2-trichlorotrifluoroethane 503.94
    DMS 316.03
    cumene 202.08
    2-octanol 347.62
    2-hexanone 723.75
    octyl acetate 299.11
    limonene 223.9
    1,2-dimethoxyethane 1539.04
    ethyl orthosilicate 179.23
    tributyl phosphate 147.51
    diacetone alcohol 591.35
    N,N-dimethylaniline 329.57
    acrylonitrile 1163.2
    aniline 399.99
    1,3-propanediol 679.24
    bromobenzene 388.19
    dibromomethane 1099.23
    1,1,2,2-tetrachloroethane 1073.34
    2-methyl-cyclohexyl acetate 289.36
    tetrabutyl urea 173.4
    diisobutyl methanol 255.45
    2-phenylethanol 435.88
    styrene 284.83
    dioctyl adipate 212.86
    dimethyl sulfate 338.4
    ethyl butyrate 444.4
    methyl lactate 260.72
    butyl lactate 234.61
    diethyl carbonate 259.69
    propanediol butyl ether 350.02
    triethyl orthoformate 283.14
    p-tert-butyltoluene 162.86
    methyl 4-tert-butylbenzoate 301.59
    morpholine 2640.17
    tert-butylamine 838.26
    n-dodecanol 209.09
    dimethoxymethane 1185.75
    ethylene carbonate 492.8
    cyrene 277.39
    2-ethoxyethyl acetate 493.93
    2-ethylhexyl acetate 446.69
    1,2,4-trichlorobenzene 318.05
    4-methylpyridine 803.55
    dibutyl ether 519.36
    2,6-dimethyl-4-heptanol 255.45
    DEF 757.56
    dimethyl isosorbide 521.98
    tetrachloroethylene 717.62
    eugenol 300.93
    triacetin 269.75
    span 80 307.43
    1,4-butanediol 261.77
    1,1-dichloroethane 1330.58
    2-methyl-1-pentanol 464.05
    methyl formate 699.13
    2-methyl-1-butanol 639.41
    n-decane 103.44
    butyronitrile 1142.71
    3,7-dimethyl-1-octanol 325.69
    1-chlorooctane 318.56
    1-chlorotetradecane 117.13
    n-nonane 108.43
    undecane 73.66
    tert-butylcyclohexane 126.94
    cyclooctane 72.23
    cyclopentanol 694.64
    tetrahydropyran 2240.97
    tert-amyl methyl ether 759.24
    2,5,8-trioxanonane 552.0
    1-hexene 692.05
    2-isopropoxyethanol 629.09
    2,2,2-trifluoroethanol 214.65
    methyl butyrate 645.97

    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