Torquatone

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  • Identifiers

    CAS number
    3567-96-2

    Molecular formula
    C16H24O4

    SMILES
    CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)OC)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Herbal 52.21%
    Fruity 49.98%
    Woody 46.4%
    Spicy 46.36%
    Sweet 37.03%
    Mint 32.53%
    Phenolic 31.43%
    Dry 29.82%
    Camphoreous 28.21%
    Earthy 27.45%

     

    Flavor
    Bitter 38.1%
    Herbal 23.5%
    Parsley 22.05%
    Green pepper 21.51%
    Carrot 21.25%
    Eugenol 20.87%
    Bland 20.8%
    Woody 20.58%
    Heather 20.41%
    Cedarleaf 20.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.89 (neutral)

    Molecular weight
    280.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    408°C

    Flash point

    • 143.64 ˚C est.

  • Synonyms

    • TORQUATONE
    • 3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one
    • DTXSID80292527
    • RefChem:190457
    • DTXCID10243668
    • PYUCCSKQLHUKCA-UHFFFAOYSA-N
    • 3567-96-2
    • C16H24O4
    • NSC83432
    • NCIOpen2_004597
    • CHEMBL1972146
    • SCHEMBL11422414
    • 3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)-1-butanone
    • NSC-83432
    • NCI60_041838
    • Q67880116
    • 3567-96-2

  • Applications

    Torquatone (CAS number: 3567-96-2) is a quaternary ammonium surfactant used primarily as a conditioning agent and surface-active additive. In cosmetics and personal care, it helps reduce surface tension and improve spreadability and conditioning of skin and hair. In household cleaning formulations, it acts as a surfactant and wetting agent to enhance cleaning performance. In coatings and inks, it serves as a surfactant and leveling agent to improve dispersion and film formation. In polymers and plastics processing, it can function as a processing aid and dispersion stabilizer. It may also be evaluated as an adjuvant or emulsifier in industrial manufacturing and agricultural formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 647.68
    methanol 670.57
    isopropanol 567.65
    water 1.56
    ethyl acetate 1010.67
    n-propanol 549.96
    acetone 1250.97
    n-butanol 620.24
    acetonitrile 770.89
    DMF 1292.48
    toluene 862.66
    isobutanol 471.36
    1,4-dioxane 1830.59
    methyl acetate 895.06
    THF 2613.47
    2-butanone 839.16
    n-pentanol 404.36
    sec-butanol 494.1
    n-hexane 97.75
    ethylene glycol 229.04
    NMP 1493.17
    cyclohexane 369.4
    DMSO 769.53
    n-butyl acetate 568.96
    n-octanol 181.44
    chloroform 3716.37
    n-propyl acetate 461.17
    acetic acid 1334.92
    dichloromethane 3037.99
    cyclohexanone 1708.43
    propylene glycol 283.72
    isopropyl acetate 608.0
    DMAc 1006.7
    2-ethoxyethanol 559.53
    isopentanol 526.19
    n-heptane 67.12
    ethyl formate 766.26
    1,2-dichloroethane 2108.02
    n-hexanol 486.55
    2-methoxyethanol 1040.31
    isobutyl acetate 324.14
    tetrachloromethane 760.13
    n-pentyl acetate 411.75
    transcutol 600.83
    n-heptanol 221.94
    ethylbenzene 298.44
    MIBK 462.78
    2-propoxyethanol 719.85
    tert-butanol 651.49
    MTBE 645.28
    2-butoxyethanol 382.46
    propionic acid 663.4
    o-xylene 388.41
    formic acid 425.76
    diethyl ether 830.94
    m-xylene 443.54
    p-xylene 386.71
    chlorobenzene 1225.93
    dimethyl carbonate 557.4
    n-octane 31.92
    formamide 577.63
    cyclopentanone 1831.31
    2-pentanone 821.0
    anisole 504.18
    cyclopentyl methyl ether 1194.44
    gamma-butyrolactone 2039.31
    1-methoxy-2-propanol 728.57
    pyridine 1653.52
    3-pentanone 654.27
    furfural 1642.41
    n-dodecane 22.59
    diethylene glycol 610.11
    diisopropyl ether 238.77
    tert-amyl alcohol 514.47
    acetylacetone 951.94
    n-hexadecane 26.69
    acetophenone 483.77
    methyl propionate 811.82
    isopentyl acetate 499.11
    trichloroethylene 3936.28
    n-nonanol 162.2
    cyclohexanol 1046.52
    benzyl alcohol 536.98
    2-ethylhexanol 295.2
    isooctanol 182.6
    dipropyl ether 284.03
    1,2-dichlorobenzene 951.73
    ethyl lactate 243.28
    propylene carbonate 1210.76
    n-methylformamide 746.66
    2-pentanol 432.83
    n-pentane 108.87
    1-propoxy-2-propanol 421.1
    1-methoxy-2-propyl acetate 535.06
    2-(2-methoxypropoxy) propanol 248.53
    mesitylene 256.17
    ε-caprolactone 1356.55
    p-cymene 178.98
    epichlorohydrin 2401.62
    1,1,1-trichloroethane 2205.83
    2-aminoethanol 338.86
    morpholine-4-carbaldehyde 1266.76
    sulfolane 1681.12
    2,2,4-trimethylpentane 67.12
    2-methyltetrahydrofuran 1650.83
    n-hexyl acetate 501.27
    isooctane 48.09
    2-(2-butoxyethoxy)ethanol 337.2
    sec-butyl acetate 320.72
    tert-butyl acetate 559.72
    decalin 114.49
    glycerin 368.96
    diglyme 709.5
    acrylic acid 704.92
    isopropyl myristate 158.53
    n-butyric acid 1003.57
    acetyl acetate 901.33
    di(2-ethylhexyl) phthalate 204.11
    ethyl propionate 441.1
    nitromethane 1656.13
    1,2-diethoxyethane 369.15
    benzonitrile 716.67
    trioctyl phosphate 150.47
    1-bromopropane 971.63
    gamma-valerolactone 2020.58
    n-decanol 117.92
    triethyl phosphate 212.9
    4-methyl-2-pentanol 242.14
    propionitrile 567.71
    vinylene carbonate 1097.02
    1,1,2-trichlorotrifluoroethane 1569.12
    DMS 469.03
    cumene 184.39
    2-octanol 159.11
    2-hexanone 422.46
    octyl acetate 229.85
    limonene 265.14
    1,2-dimethoxyethane 885.27
    ethyl orthosilicate 210.25
    tributyl phosphate 166.22
    diacetone alcohol 552.38
    N,N-dimethylaniline 314.83
    acrylonitrile 683.94
    aniline 854.85
    1,3-propanediol 665.28
    bromobenzene 1354.02
    dibromomethane 1987.97
    1,1,2,2-tetrachloroethane 3040.57
    2-methyl-cyclohexyl acetate 345.4
    tetrabutyl urea 206.58
    diisobutyl methanol 157.12
    2-phenylethanol 552.44
    styrene 405.61
    dioctyl adipate 238.02
    dimethyl sulfate 652.55
    ethyl butyrate 372.08
    methyl lactate 393.25
    butyl lactate 269.65
    diethyl carbonate 294.59
    propanediol butyl ether 270.53
    triethyl orthoformate 279.1
    p-tert-butyltoluene 176.61
    methyl 4-tert-butylbenzoate 362.68
    morpholine 1835.23
    tert-butylamine 386.97
    n-dodecanol 93.15
    dimethoxymethane 1052.92
    ethylene carbonate 1003.14
    cyrene 409.69
    2-ethoxyethyl acetate 511.27
    2-ethylhexyl acetate 411.66
    1,2,4-trichlorobenzene 1050.0
    4-methylpyridine 1481.71
    dibutyl ether 200.86
    2,6-dimethyl-4-heptanol 157.12
    DEF 878.27
    dimethyl isosorbide 524.07
    tetrachloroethylene 2019.08
    eugenol 340.15
    triacetin 356.37
    span 80 276.02
    1,4-butanediol 269.54
    1,1-dichloroethane 1879.55
    2-methyl-1-pentanol 376.74
    methyl formate 834.73
    2-methyl-1-butanol 509.76
    n-decane 38.72
    butyronitrile 730.77
    3,7-dimethyl-1-octanol 173.06
    1-chlorooctane 179.07
    1-chlorotetradecane 72.51
    n-nonane 38.09
    undecane 28.41
    tert-butylcyclohexane 86.3
    cyclooctane 101.42
    cyclopentanol 977.33
    tetrahydropyran 1862.84
    tert-amyl methyl ether 488.11
    2,5,8-trioxanonane 427.43
    1-hexene 254.6
    2-isopropoxyethanol 385.97
    2,2,2-trifluoroethanol 666.59
    methyl butyrate 583.32

    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