Methyl 3-(phenylthio)isobutyrate

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  • Identifiers

    CAS number
    777-80-0

    Molecular formula
    C11H14O2S

    SMILES
    CC(CSC1=CC=CC=C1)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 85.58%
    Sulfurous 60.77%
    Tropical 58.54%
    Floral 41.47%
    Sweet 41.11%
    Roasted 34.1%
    Green 34.09%
    Berry 33.61%
    Grape 31.26%
    Coffee 31.23%

     

    Flavor
    Fruity 53.43%
    Tropical 39.79%
    Floral 39.75%
    Green 31.45%
    Mushroom 23.31%
    Sulfurous 23.19%
    Metallic 22.49%
    Sulfury 21.68%
    Berry 21.16%
    Roasted 20.85%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.42 (neutral)

    Molecular weight
    210.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    287°C

    Flash point

    • 134.03 ˚C est.

  • Synonyms

    • 777-80-0
    • Methyl 3-(phenylthio)isobutyrate
    • methyl 2-methyl-3-(phenylsulfanyl)propanoate
    • MFCD00025873
    • Methyl 2-methyl-3-(phenylthio)propanoate
    • methyl 2-methyl-3-phenylsulfanylpropanoate
    • EINECS 212-290-8
    • methyl 2-methyl-3-(phenylthio)propionate
    • NSC2273
    • GLYXACFPCLUSBA-UHFFFAOYSA-N
    • DTXSID901002581
    • NSC 2273
    • NSC-2273
    • AKOS009029896
    • methyl 2-methyl-3-phenylsulfanyl-propanoate
    • NS00042215
    • Methyl 2-methyl-3-(phenylthio)propanoate, 98%
    • 2-METHYL-3-(PHENYLTHIO)PROPIONIC ACID, METHYL ESTER
    • 777-80-0

  • Applications

    Methyl 3-(phenylthio)isobutyrate (CAS 777-80-0) is typically used as an intermediate and building block in fragrance and flavor chemistry, particularly for sulfur-containing aroma compounds. In practice, it may serve as a synthesis precursor for fragrance formulations and can be used in cosmetics and personal care as an intermediate to develop fragrance ingredients. It may also be used in household products (air fresheners, cleaners) as a component of fragrance blends, and in coatings and inks as a precursor or functional building block for sulfur-containing esters used in specialty fragrance applications. In polymers and plastics, it can be used as a chemical building block to introduce sulfur-containing aroma functionalities into specialty monomers or additives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 606.15
    methanol 729.75
    isopropanol 355.22
    water 0.96
    ethyl acetate 1990.42
    n-propanol 410.76
    acetone 2245.65
    n-butanol 351.03
    acetonitrile 1871.78
    DMF 3418.68
    toluene 632.22
    isobutanol 261.88
    1,4-dioxane 2314.58
    methyl acetate 1670.03
    THF 1571.17
    2-butanone 1505.05
    n-pentanol 325.02
    sec-butanol 350.38
    n-hexane 13.7
    ethylene glycol 150.37
    NMP 1864.31
    cyclohexane 42.52
    DMSO 2792.45
    n-butyl acetate 902.15
    n-octanol 110.23
    chloroform 3883.58
    n-propyl acetate 1047.23
    acetic acid 1354.58
    dichloromethane 4040.82
    cyclohexanone 1970.76
    propylene glycol 173.21
    isopropyl acetate 848.15
    DMAc 2378.97
    2-ethoxyethanol 1128.69
    isopentanol 349.5
    n-heptane 10.54
    ethyl formate 1019.98
    1,2-dichloroethane 2623.58
    n-hexanol 223.64
    2-methoxyethanol 1464.26
    isobutyl acetate 486.28
    tetrachloromethane 322.57
    n-pentyl acetate 414.83
    transcutol 4821.99
    n-heptanol 116.9
    ethylbenzene 273.68
    MIBK 555.0
    2-propoxyethanol 655.0
    tert-butanol 583.22
    MTBE 761.49
    2-butoxyethanol 387.43
    propionic acid 721.13
    o-xylene 341.71
    formic acid 609.17
    diethyl ether 883.18
    m-xylene 325.43
    p-xylene 306.47
    chlorobenzene 988.2
    dimethyl carbonate 661.14
    n-octane 5.73
    formamide 1752.47
    cyclopentanone 2006.83
    2-pentanone 1129.83
    anisole 958.71
    cyclopentyl methyl ether 714.68
    gamma-butyrolactone 2393.14
    1-methoxy-2-propanol 830.63
    pyridine 1957.81
    3-pentanone 928.89
    furfural 2353.14
    n-dodecane 5.86
    diethylene glycol 578.54
    diisopropyl ether 175.01
    tert-amyl alcohol 529.96
    acetylacetone 1784.41
    n-hexadecane 7.23
    acetophenone 869.65
    methyl propionate 1266.7
    isopentyl acetate 666.74
    trichloroethylene 5933.43
    n-nonanol 103.84
    cyclohexanol 414.04
    benzyl alcohol 598.14
    2-ethylhexanol 171.21
    isooctanol 112.52
    dipropyl ether 239.97
    1,2-dichlorobenzene 1005.98
    ethyl lactate 334.59
    propylene carbonate 1211.3
    n-methylformamide 1620.41
    2-pentanol 244.33
    n-pentane 12.43
    1-propoxy-2-propanol 452.51
    1-methoxy-2-propyl acetate 900.38
    2-(2-methoxypropoxy) propanol 497.72
    mesitylene 175.71
    ε-caprolactone 1524.16
    p-cymene 122.29
    epichlorohydrin 3203.06
    1,1,1-trichloroethane 1918.12
    2-aminoethanol 322.45
    morpholine-4-carbaldehyde 2679.65
    sulfolane 2395.8
    2,2,4-trimethylpentane 19.66
    2-methyltetrahydrofuran 1206.32
    n-hexyl acetate 513.73
    isooctane 13.49
    2-(2-butoxyethoxy)ethanol 765.81
    sec-butyl acetate 624.77
    tert-butyl acetate 869.92
    decalin 33.78
    glycerin 316.68
    diglyme 1836.29
    acrylic acid 763.68
    isopropyl myristate 165.54
    n-butyric acid 999.87
    acetyl acetate 1167.98
    di(2-ethylhexyl) phthalate 179.25
    ethyl propionate 795.01
    nitromethane 4400.43
    1,2-diethoxyethane 1170.23
    benzonitrile 885.58
    trioctyl phosphate 111.16
    1-bromopropane 701.23
    gamma-valerolactone 3161.35
    n-decanol 73.87
    triethyl phosphate 257.63
    4-methyl-2-pentanol 150.84
    propionitrile 832.38
    vinylene carbonate 1316.06
    1,1,2-trichlorotrifluoroethane 1810.46
    DMS 676.49
    cumene 160.19
    2-octanol 86.87
    2-hexanone 740.44
    octyl acetate 215.16
    limonene 175.42
    1,2-dimethoxyethane 1783.82
    ethyl orthosilicate 244.34
    tributyl phosphate 183.61
    diacetone alcohol 812.86
    N,N-dimethylaniline 496.61
    acrylonitrile 1381.39
    aniline 794.21
    1,3-propanediol 510.72
    bromobenzene 1055.03
    dibromomethane 1939.58
    1,1,2,2-tetrachloroethane 3782.11
    2-methyl-cyclohexyl acetate 398.26
    tetrabutyl urea 230.32
    diisobutyl methanol 110.97
    2-phenylethanol 415.81
    styrene 449.94
    dioctyl adipate 297.64
    dimethyl sulfate 1089.15
    ethyl butyrate 634.78
    methyl lactate 442.61
    butyl lactate 336.5
    diethyl carbonate 456.63
    propanediol butyl ether 437.38
    triethyl orthoformate 372.89
    p-tert-butyltoluene 115.29
    methyl 4-tert-butylbenzoate 452.26
    morpholine 2176.14
    tert-butylamine 289.0
    n-dodecanol 55.0
    dimethoxymethane 1406.06
    ethylene carbonate 1111.16
    cyrene 555.15
    2-ethoxyethyl acetate 912.09
    2-ethylhexyl acetate 532.15
    1,2,4-trichlorobenzene 1138.06
    4-methylpyridine 1819.86
    dibutyl ether 239.0
    2,6-dimethyl-4-heptanol 110.97
    DEF 1604.35
    dimethyl isosorbide 894.99
    tetrachloroethylene 2230.6
    eugenol 479.12
    triacetin 689.49
    span 80 370.59
    1,4-butanediol 244.84
    1,1-dichloroethane 2031.57
    2-methyl-1-pentanol 338.91
    methyl formate 1322.94
    2-methyl-1-butanol 311.37
    n-decane 9.88
    butyronitrile 764.74
    3,7-dimethyl-1-octanol 143.45
    1-chlorooctane 86.73
    1-chlorotetradecane 33.2
    n-nonane 8.75
    undecane 7.26
    tert-butylcyclohexane 29.48
    cyclooctane 13.07
    cyclopentanol 362.26
    tetrahydropyran 1273.72
    tert-amyl methyl ether 524.02
    2,5,8-trioxanonane 1031.86
    1-hexene 119.73
    2-isopropoxyethanol 701.58
    2,2,2-trifluoroethanol 552.05
    methyl butyrate 1119.65

    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