Simethicone

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  • Identifiers

    CAS number
    8050-81-5

    Molecular formula
    C6H18O4Si3

    SMILES
    CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O

    Safety labels

  • Odor profile

    Fragrance
    Ethereal 35.45%
    Mint 33.14%
    Alcoholic 33.03%
    Green 30.98%
    Fruity 30.55%
    Fresh 28.93%
    Fermented 28.87%
    Odorless 28.36%
    Camphoreous 25.33%
    Earthy 21.64%

     

    Flavor
    Green 41.21%
    Pungent 29.75%
    Earthy 28.29%
    Sweet 27.25%
    Fruity 23.58%
    Citrus 22.8%
    Tropical 21.91%
    Oily 21.61%
    Ethereal 21.53%
    Black currant 21.16%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    9.21 (weak base)

    Molecular weight
    238.46 g/mol

    Flash point

    • 12.88 ˚C est.

    Solubility expt.

    • Insoluble in water
    • Insoluble in alcohol

  • Synonyms

    • Simethicone
    • 8050-81-5
    • Sentry Simethicone
    • Mylanta Gas Relief
    • Mylicon Infant's Drops
    • Sentry Simethicone Emulsion
    • DTXSID00904918
    • RefChem:886342
    • 3,3,5,5-tetramethyl-2,4-dioxa-3,5-disilahexane; silanedione
    • 617-098-1
    • dioxosilane;methoxy-dimethyl-trimethylsilyloxysilane
    • Simethicone(200)
    • Simethicone(500)
    • SIMETICONE
    • C6H18O4Si3
    • Simethicone-Viscosity 500cP
    • SCHEMBL339371
    • AMTWCFIAVKBGOD-UHFFFAOYSA-N
    • DB09512
    • FS31693
    • DA-77848
    • Q419415
    • dioxosilane;methoxy-dimethyl-trimethylsilyloxy-silane
    • 8050-81-5

  • Applications

    Simethicone (CAS 8050-81-5) is a silicone-based anti-foaming agent used across multiple industries to control foaming and stabilize formulations. In pharmaceuticals, it is used in oral suspensions and gastrointestinal gas-relief products as an inert antifoaming excipient. In cosmetics and personal care, it is employed as an emollient and anti-foaming additive in lotions, creams, shampoos, and foams. In household products, it serves as an antifoaming agent in cleaners and dishwashing liquids. In industrial manufacturing, it functions as a defoamer in fermentation processes, polymer processing, and in coatings/inks to reduce foam. In food processing, it may be used as an anti-foaming agent in certain products under regulatory approvals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 981.58
    methanol 1386.48
    isopropanol 767.0
    water 48.15
    ethyl acetate 524.12
    n-propanol 831.84
    acetone 667.76
    n-butanol 665.92
    acetonitrile 415.47
    DMF 845.52
    toluene 473.67
    isobutanol 508.85
    1,4-dioxane 1007.72
    methyl acetate 464.45
    THF 1984.69
    2-butanone 560.99
    n-pentanol 405.62
    sec-butanol 621.22
    n-hexane 281.6
    ethylene glycol 363.48
    NMP 954.6
    cyclohexane 406.44
    DMSO 811.76
    n-butyl acetate 363.14
    n-octanol 362.93
    chloroform 999.22
    n-propyl acetate 300.89
    acetic acid 475.43
    dichloromethane 819.78
    cyclohexanone 938.49
    propylene glycol 475.74
    isopropyl acetate 358.21
    DMAc 644.1
    2-ethoxyethanol 555.91
    isopentanol 384.24
    n-heptane 254.11
    ethyl formate 356.91
    1,2-dichloroethane 524.07
    n-hexanol 700.12
    2-methoxyethanol 1098.15
    isobutyl acetate 203.95
    tetrachloromethane 344.63
    n-pentyl acetate 319.72
    transcutol 724.05
    n-heptanol 367.62
    ethylbenzene 180.79
    MIBK 329.41
    2-propoxyethanol 976.63
    tert-butanol 630.41
    MTBE 481.43
    2-butoxyethanol 464.19
    propionic acid 505.5
    o-xylene 271.66
    formic acid 299.15
    diethyl ether 858.36
    m-xylene 341.49
    p-xylene 194.79
    chlorobenzene 335.01
    dimethyl carbonate 248.48
    n-octane 106.94
    formamide 334.0
    cyclopentanone 1136.01
    2-pentanone 564.17
    anisole 312.38
    cyclopentyl methyl ether 1053.74
    gamma-butyrolactone 975.55
    1-methoxy-2-propanol 893.06
    pyridine 553.35
    3-pentanone 485.05
    furfural 670.11
    n-dodecane 65.45
    diethylene glycol 686.76
    diisopropyl ether 290.38
    tert-amyl alcohol 487.4
    acetylacetone 485.9
    n-hexadecane 70.29
    acetophenone 251.93
    methyl propionate 512.26
    isopentyl acetate 288.8
    trichloroethylene 657.79
    n-nonanol 301.1
    cyclohexanol 689.96
    benzyl alcohol 247.55
    2-ethylhexanol 338.28
    isooctanol 257.98
    dipropyl ether 533.99
    1,2-dichlorobenzene 281.26
    ethyl lactate 205.12
    propylene carbonate 486.51
    n-methylformamide 590.38
    2-pentanol 504.03
    n-pentane 329.33
    1-propoxy-2-propanol 643.01
    1-methoxy-2-propyl acetate 419.16
    2-(2-methoxypropoxy) propanol 264.77
    mesitylene 228.33
    ε-caprolactone 692.49
    p-cymene 161.12
    epichlorohydrin 756.28
    1,1,1-trichloroethane 500.66
    2-aminoethanol 599.75
    morpholine-4-carbaldehyde 798.7
    sulfolane 989.3
    2,2,4-trimethylpentane 97.97
    2-methyltetrahydrofuran 1122.41
    n-hexyl acetate 422.13
    isooctane 85.6
    2-(2-butoxyethoxy)ethanol 399.94
    sec-butyl acetate 215.76
    tert-butyl acetate 357.51
    decalin 124.12
    glycerin 589.0
    diglyme 661.05
    acrylic acid 394.61
    isopropyl myristate 182.58
    n-butyric acid 582.7
    acetyl acetate 320.7
    di(2-ethylhexyl) phthalate 140.79
    ethyl propionate 315.34
    nitromethane 600.79
    1,2-diethoxyethane 376.17
    benzonitrile 265.36
    trioctyl phosphate 138.44
    1-bromopropane 523.21
    gamma-valerolactone 1042.31
    n-decanol 220.02
    triethyl phosphate 146.11
    4-methyl-2-pentanol 257.49
    propionitrile 437.41
    vinylene carbonate 410.95
    1,1,2-trichlorotrifluoroethane 550.56
    DMS 242.95
    cumene 136.11
    2-octanol 290.14
    2-hexanone 328.02
    octyl acetate 234.7
    limonene 261.18
    1,2-dimethoxyethane 712.21
    ethyl orthosilicate 157.57
    tributyl phosphate 140.79
    diacetone alcohol 402.56
    N,N-dimethylaniline 245.94
    acrylonitrile 412.66
    aniline 435.63
    1,3-propanediol 596.11
    bromobenzene 326.77
    dibromomethane 683.58
    1,1,2,2-tetrachloroethane 654.52
    2-methyl-cyclohexyl acetate 237.87
    tetrabutyl urea 194.59
    diisobutyl methanol 199.02
    2-phenylethanol 332.42
    styrene 204.81
    dioctyl adipate 189.24
    dimethyl sulfate 327.15
    ethyl butyrate 271.13
    methyl lactate 340.85
    butyl lactate 261.51
    diethyl carbonate 164.15
    propanediol butyl ether 413.98
    triethyl orthoformate 221.53
    p-tert-butyltoluene 184.79
    methyl 4-tert-butylbenzoate 286.62
    morpholine 1109.06
    tert-butylamine 497.34
    n-dodecanol 168.98
    dimethoxymethane 860.71
    ethylene carbonate 389.85
    cyrene 274.56
    2-ethoxyethyl acetate 330.0
    2-ethylhexyl acetate 260.63
    1,2,4-trichlorobenzene 324.07
    4-methylpyridine 575.55
    dibutyl ether 314.99
    2,6-dimethyl-4-heptanol 199.02
    DEF 546.69
    dimethyl isosorbide 447.22
    tetrachloroethylene 491.75
    eugenol 273.49
    triacetin 273.54
    span 80 310.76
    1,4-butanediol 274.93
    1,1-dichloroethane 548.09
    2-methyl-1-pentanol 262.27
    methyl formate 435.58
    2-methyl-1-butanol 418.59
    n-decane 117.44
    butyronitrile 431.34
    3,7-dimethyl-1-octanol 266.26
    1-chlorooctane 263.36
    1-chlorotetradecane 105.13
    n-nonane 129.87
    undecane 82.57
    tert-butylcyclohexane 120.79
    cyclooctane 193.95
    cyclopentanol 838.18
    tetrahydropyran 1185.42
    tert-amyl methyl ether 432.27
    2,5,8-trioxanonane 426.39
    1-hexene 398.05
    2-isopropoxyethanol 373.61
    2,2,2-trifluoroethanol 236.96
    methyl butyrate 348.72

    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