Thimerosal

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  • Identifiers

    CAS number
    54-64-8

    Molecular formula
    C9H9HgNaO2S

    SMILES
    CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Meaty 57.52%
    Sulfurous 52.92%
    Roasted 50.29%
    Savory 38.71%
    Fruity 36.11%
    Cooked 33.41%
    Burnt 30.47%
    Sweet 30.34%
    Grape 27.65%
    Coffee 26.33%

     

    Flavor
    Roasted 37.78%
    Meaty 35.64%
    Cooked 31.86%
    Sulfury 31.82%
    Mild 30.5%
    Onion 28.59%
    Sulfurous 26.24%
    Odorless 26.0%
    Nutty 22.75%
    Scallion 22.71%

     

  • Properties

    pKa est.
    -13.95 (strong acid)

    Molecular weight
    404.82 g/mol

    Melting point expt.

    • 450 to 451 °F (decomposes) (NTP, 1992)
    • -38.87

    Boiling point

    • 357.3

    Flash point

    • 148.88 ˚C est.

    Solubility expt.

    • greater than or equal to 100 mg/mL at 66 °F (NTP, 1992)
    • 1 g/mL
    • 1 gram dissolves in about 8 ml of alcohol; practically insoluble in benzene and ether
    • 1 gram dissolves in about 1 ml of water

  • Synonyms

    • thimerosal
    • 54-64-8
    • Thiomersal
    • Thiomersalate
    • Mercurothiolate
    • MERTHIOLATE
    • Sodium merthiolate
    • Sodium ethylmercurithiosalicylate
    • Thimerosalate
    • Thimerosalum
    • Thimerosol
    • Thimersalate
    • Thiomersalat
    • Ethylmercurithiosalicylate sodium
    • Ethylmercurithiosalicylic acid sodium salt
    • Thiomersalum
    • Merfamin
    • Mertorgan
    • Merzonin
    • Tiomersal
    • Tiomersale
    • Estivin
    • Merphol
    • Mercurothiolatum
    • Aeroaid spray
    • Merzonin sodium
    • Merthiolate salt
    • Merthiolate sodium
    • Vitaseptol Loesung
    • Elcide 73
    • Ethyl(2-mercaptobenzoato-S)mercury sodium salt
    • o-(Ethylmercurithio)benzoic acid sodium salt
    • Sodium ethylmercuric thiosalicylate
    • Ethylmerkurithiosalicilan sodny
    • Ethylmercurithiosalicylate sodium salt
    • DTXSID3025540
    • Ethyl (sodium o-mercaptobenzoato)mercury
    • ((o-Carboxyphenyl)thio)ethylmercury sodium salt
    • 2225PI3MOV
    • CHEBI:9546
    • Ethylmercurithiosalicyclic acid, sodium salt
    • [(o-Carboxyphenyl)thio]ethylmercury sodium salt
    • Mercurate(1-), ethyl(2-mercaptobenzoato(2-)-O,S)-, sodium
    • Mercurate(1-), ethyl(o-mercaptobenzoato(2-))-, sodium
    • DTXCID705540
    • Ethyl(2-mercaptobenzoato-S)mercury, sodium salt
    • NSC-4794
    • Thiomerosal
    • Mercurate(1-), ethyl(2-(mercapto-kappaS)benzoato(2-)-kappaO)-, sodium
    • Ethylmercurithiosalicylate, Sodium
    • mercurothiolate sodique
    • Merzonin, sodium salt
    • RefChem:897748
    • sodio etilmercuriotiosalicilato
    • D08AK06
    • NSC4794
    • sodium;ethylmercury(1+);2-sulfidobenzoate
    • ((o-Carboxyphenyl)thio)ethylmercury, Sodium Salt
    • ethyl((2-((sodiooxy)carbonyl)phenyl)sulfanyl)mercury
    • 200-210-4
    • Thiomersal [INN]
    • sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury
    • Thiomersal (INN)
    • NCGC00094791-01
    • Elicide
    • Nosemack
    • Vitaseptol
    • Mercury((o-carboxyphenyl)thio)ethyl sodium salt
    • Merseptyl (VAN)
    • Elcide 75
    • Tiomersale [DCIT]
    • Caswell No. 766
    • MLS001336050
    • Tiomersal [INN-Spanish]
    • Thiomersalum [INN-Latin]
    • Sodium o-(ethylmercurithio)benzoate
    • Sodium 2-(ethylmercurithio)benzoate
    • CAS-54-64-8
    • CCRIS 4839
    • HSDB 7151
    • Thimerosal [USP:JAN]
    • NSC 4794
    • SMR000875330
    • EINECS 200-210-4
    • EPA Pesticide Chemical Code 078901
    • Ethylmerkurithiosalicilan sodny [Czech]
    • UNII-2225PI3MOV
    • Thime-rosal
    • Thiomersal; Sodium ethyl[2-sulfanylbenzoato(2-)-O,S]mercurate(1-)
    • Thiomersal CRS
    • Thiomersal - EP
    • Merthiolate (TN)
    • Mercury, ethyl(2-mercaptobenzoate-S)-, sodium salt
    • Mercury, ethyl(2-mercaptobenzoato-S)-, sodium salt
    • Mercury, ((o-carboxyphenyl)thio)ethyl-, sodium salt
    • MFCD00013062
    • Prestwick_1021
    • THIMEROSAL [II]
    • THIMEROSAL [MI]
    • Thimerosal (JAN/USP)
    • THIMEROSAL [JAN]
    • Mercurate(1-), ethyl(2-mercaptobenzoate(2-)-O,S)-, sodium salt
    • THIMEROSAL [HSDB]
    • THIMEROSAL [VANDF]
    • Epitope ID:119682
    • SCHEMBL3525
    • THIOMERSAL [MART.]
    • THIMEROSAL [USP-RS]
    • THIOMERSAL [WHO-DD]
    • sodium (2-carboxylatophenyl)sulfanyl-ethyl-mercury
    • ethylmercury(1+) sodium 2-sulfidobenzoate(1:1:1)
    • MLS001336049
    • SPECTRUM1500572
    • Mercury, ethyl (2-mercaptobenzoato-S)-, sodium salt
    • Thimerosal, analytical standard
    • orb2944181
    • SCHEMBL29357453
    • Thimerosal, >=97% (HPLC)
    • HMS501O19
    • Mercury, ethyl(hydrogen o-mercaptobenzoato)-, sodium salt
    • Thimerosal, >=95.0% (Hg)
    • THIOMERSAL [EP MONOGRAPH]
    • BDBM512713
    • HMS1921E07
    • HMS2092M09
    • HMS2230I04
    • HMS3371N19
    • 54-64-8

  • Applications

    Thimerosal (CAS 54-64-8) is an organomercury compound used primarily as a preservative and antiseptic in pharmaceutical and biologic products, most notably as a preservative in vaccines and injectable solutions; it is also used in ophthalmic preparations (eye drops) and in some cosmetics and personal-care products as a preservative; in addition, it has antiseptic and preservative roles in certain medical reagents or diagnostic applications, though use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 97.94
    methanol 76.05
    isopropanol 82.85
    water 0.51
    ethyl acetate 220.02
    n-propanol 88.66
    acetone 327.71
    n-butanol 93.13
    acetonitrile 119.49
    DMF 951.68
    toluene 298.42
    isobutanol 73.49
    1,4-dioxane 407.26
    methyl acetate 206.02
    THF 727.12
    2-butanone 291.64
    n-pentanol 98.36
    sec-butanol 93.18
    n-hexane 15.48
    ethylene glycol 51.93
    NMP 1054.39
    cyclohexane 38.77
    DMSO 841.04
    n-butyl acetate 246.85
    n-octanol 101.41
    chloroform 506.91
    n-propyl acetate 201.03
    acetic acid 131.27
    dichloromethane 502.93
    cyclohexanone 646.25
    propylene glycol 60.78
    isopropyl acetate 199.19
    DMAc 599.16
    2-ethoxyethanol 196.55
    isopentanol 90.95
    n-heptane 28.03
    ethyl formate 160.49
    1,2-dichloroethane 419.52
    n-hexanol 126.74
    2-methoxyethanol 269.3
    isobutyl acetate 141.32
    tetrachloromethane 86.18
    n-pentyl acetate 225.28
    transcutol 528.54
    n-heptanol 97.69
    ethylbenzene 137.73
    MIBK 227.84
    2-propoxyethanol 265.23
    tert-butanol 114.44
    MTBE 138.6
    2-butoxyethanol 179.11
    propionic acid 115.37
    o-xylene 196.39
    formic acid 67.0
    diethyl ether 146.44
    m-xylene 229.41
    p-xylene 143.44
    chlorobenzene 338.38
    dimethyl carbonate 198.91
    n-octane 18.85
    formamide 149.34
    cyclopentanone 778.54
    2-pentanone 290.41
    anisole 295.05
    cyclopentyl methyl ether 364.14
    gamma-butyrolactone 685.71
    1-methoxy-2-propanol 247.62
    pyridine 519.33
    3-pentanone 244.98
    furfural 814.57
    n-dodecane 17.17
    diethylene glycol 223.97
    diisopropyl ether 87.25
    tert-amyl alcohol 119.77
    acetylacetone 526.07
    n-hexadecane 20.06
    acetophenone 362.43
    methyl propionate 243.95
    isopentyl acetate 219.82
    trichloroethylene 854.4
    n-nonanol 97.08
    cyclohexanol 176.4
    benzyl alcohol 245.75
    2-ethylhexanol 112.32
    isooctanol 85.86
    dipropyl ether 133.42
    1,2-dichlorobenzene 360.08
    ethyl lactate 133.2
    propylene carbonate 404.48
    n-methylformamide 278.43
    2-pentanol 90.45
    n-pentane 19.8
    1-propoxy-2-propanol 225.27
    1-methoxy-2-propyl acetate 355.05
    2-(2-methoxypropoxy) propanol 190.23
    mesitylene 162.19
    ε-caprolactone 463.82
    p-cymene 126.72
    epichlorohydrin 753.49
    1,1,1-trichloroethane 329.65
    2-aminoethanol 77.36
    morpholine-4-carbaldehyde 851.61
    sulfolane 1145.33
    2,2,4-trimethylpentane 17.73
    2-methyltetrahydrofuran 412.01
    n-hexyl acetate 239.2
    isooctane 16.18
    2-(2-butoxyethoxy)ethanol 238.41
    sec-butyl acetate 168.74
    tert-butyl acetate 259.38
    decalin 31.81
    glycerin 111.89
    diglyme 446.46
    acrylic acid 141.44
    isopropyl myristate 121.64
    n-butyric acid 159.39
    acetyl acetate 215.37
    di(2-ethylhexyl) phthalate 126.74
    ethyl propionate 182.2
    nitromethane 386.8
    1,2-diethoxyethane 251.23
    benzonitrile 324.16
    trioctyl phosphate 93.83
    1-bromopropane 174.56
    gamma-valerolactone 983.07
    n-decanol 81.13
    triethyl phosphate 121.78
    4-methyl-2-pentanol 73.31
    propionitrile 119.5
    vinylene carbonate 388.23
    1,1,2-trichlorotrifluoroethane 471.42
    DMS 262.03
    cumene 95.68
    2-octanol 92.51
    2-hexanone 232.23
    octyl acetate 138.86
    limonene 164.96
    1,2-dimethoxyethane 356.37
    ethyl orthosilicate 111.76
    tributyl phosphate 108.29
    diacetone alcohol 303.24
    N,N-dimethylaniline 221.41
    acrylonitrile 194.64
    aniline 268.69
    1,3-propanediol 108.31
    bromobenzene 380.32
    dibromomethane 318.39
    1,1,2,2-tetrachloroethane 641.14
    2-methyl-cyclohexyl acetate 210.73
    tetrabutyl urea 176.2
    diisobutyl methanol 92.76
    2-phenylethanol 266.3
    styrene 179.62
    dioctyl adipate 168.8
    dimethyl sulfate 438.61
    ethyl butyrate 200.6
    methyl lactate 187.09
    butyl lactate 183.9
    diethyl carbonate 130.01
    propanediol butyl ether 189.95
    triethyl orthoformate 150.65
    p-tert-butyltoluene 126.2
    methyl 4-tert-butylbenzoate 287.13
    morpholine 420.76
    tert-butylamine 74.54
    n-dodecanol 67.84
    dimethoxymethane 424.97
    ethylene carbonate 281.25
    cyrene 325.61
    2-ethoxyethyl acetate 306.19
    2-ethylhexyl acetate 202.58
    1,2,4-trichlorobenzene 410.77
    4-methylpyridine 501.69
    dibutyl ether 123.99
    2,6-dimethyl-4-heptanol 92.76
    DEF 402.57
    dimethyl isosorbide 484.98
    tetrachloroethylene 395.18
    eugenol 290.59
    triacetin 258.7
    span 80 210.18
    1,4-butanediol 67.6
    1,1-dichloroethane 280.52
    2-methyl-1-pentanol 102.38
    methyl formate 247.62
    2-methyl-1-butanol 87.47
    n-decane 24.6
    butyronitrile 143.11
    3,7-dimethyl-1-octanol 101.9
    1-chlorooctane 92.89
    1-chlorotetradecane 48.97
    n-nonane 23.43
    undecane 20.12
    tert-butylcyclohexane 26.69
    cyclooctane 24.09
    cyclopentanol 186.3
    tetrahydropyran 319.94
    tert-amyl methyl ether 149.96
    2,5,8-trioxanonane 331.86
    1-hexene 58.75
    2-isopropoxyethanol 160.34
    2,2,2-trifluoroethanol 90.49
    methyl butyrate 230.01

    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