Methylthiomethyl hexanoate

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  • Identifiers

    CAS number
    74758-91-1

    Molecular formula
    C8H16O2S

    SMILES
    CCCCCC(=O)OCSC

  • Odor profile

    Fruity 93.15%
    Tropical 71.84%
    Cheesy 65.85%
    Sulfurous 63.55%
    Pineapple 57.37%
    Ripe 38.63%
    Green 37.93%
    Dairy 37.17%
    Vegetable 35.9%
    Sweet 31.81%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    Molecular weight
    176.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 223.00 to 224.00 °C. @ 760.00 mm Hg

    Flash point est.
    87.96 ˚C

    Solubility expt.

    • very slightly
    • very slightly soluble in water; soluble in alcohols and oils

  • Synonyms

    • METHYLTHIOMETHYL HEXANOATE
    • 74758-91-1
    • methylsulfanylmethyl hexanoate
    • (Methylthio)methyl hexanoate
    • (METHYLSULFANYL)METHYL HEXANOATE
    • Hexanoic acid, (methylthio)methyl ester
    • UNII-2VJ58GF47Z
    • 2VJ58GF47Z
    • EINECS 277-988-7
    • Hexanoic acid,(methylthio)methyl ester
    • DTXSID3072795
    • FEMA NO. 3880
    • METHYLTHIOMETHYL HEXANOATE [FHFI]
    • (methyl thio) methyl hexanoate
    • Methylthiomethylhexanoate
    • methylsulfanylmethylhexanoate
    • methylsulanylmethyl hexanoate
    • SCHEMBL3504599
    • DTXCID8047711
    • FEMA 3880
    • CHEBI:168823
    • LMFA07010969
    • AKOS006291298
    • DB-320121
    • NS00061013
    • Q27255651

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3977.45
    methanol 5074.01
    isopropanol 2793.46
    water 1.63
    ethyl acetate 1751.64
    n-propanol 2348.98
    acetone 4522.4
    n-butanol 2016.14
    acetonitrile 2214.04
    DMF 4323.11
    toluene 757.75
    isobutanol 1785.79
    1,4-dioxane 2841.1
    methyl acetate 1606.72
    THF 3378.76
    2-butanone 2190.89
    n-pentanol 1495.29
    sec-butanol 1863.1
    n-hexane 174.11
    ethylene glycol 619.63
    NMP 2472.09
    cyclohexane 416.52
    DMSO 4556.52
    n-butyl acetate 1633.78
    n-octanol 570.4
    chloroform 4411.79
    n-propyl acetate 1353.83
    acetic acid 3669.83
    dichloromethane 3705.55
    cyclohexanone 3551.51
    propylene glycol 837.43
    isopropyl acetate 1028.56
    DMAc 2066.65
    2-ethoxyethanol 1673.04
    isopentanol 1655.48
    n-heptane 100.56
    ethyl formate 1428.93
    1,2-dichloroethane 2502.53
    n-hexanol 1262.85
    2-methoxyethanol 2905.76
    isobutyl acetate 794.51
    tetrachloromethane 518.96
    n-pentyl acetate 915.27
    transcutol 4275.49
    n-heptanol 546.78
    ethylbenzene 407.81
    MIBK 963.94
    2-propoxyethanol 1702.28
    tert-butanol 2505.56
    MTBE 1523.37
    2-butoxyethanol 1021.95
    propionic acid 1734.62
    o-xylene 453.78
    formic acid 1020.55
    diethyl ether 1490.13
    m-xylene 492.49
    p-xylene 591.63
    chlorobenzene 1322.31
    dimethyl carbonate 389.8
    n-octane 47.79
    formamide 1326.29
    cyclopentanone 3099.86
    2-pentanone 1829.18
    anisole 878.37
    cyclopentyl methyl ether 1447.73
    gamma-butyrolactone 2865.73
    1-methoxy-2-propanol 1936.68
    pyridine 2852.35
    3-pentanone 974.86
    furfural 2680.93
    n-dodecane 39.21
    diethylene glycol 1229.9
    diisopropyl ether 350.62
    tert-amyl alcohol 1756.78
    acetylacetone 1718.6
    n-hexadecane 46.18
    acetophenone 922.45
    methyl propionate 1035.34
    isopentyl acetate 1242.36
    trichloroethylene 4837.93
    n-nonanol 456.87
    cyclohexanol 1934.09
    benzyl alcohol 978.44
    2-ethylhexanol 688.4
    isooctanol 438.02
    dipropyl ether 623.33
    1,2-dichlorobenzene 1106.91
    ethyl lactate 441.3
    propylene carbonate 1512.06
    n-methylformamide 2072.97
    2-pentanol 1289.89
    n-pentane 145.33
    1-propoxy-2-propanol 1300.34
    1-methoxy-2-propyl acetate 1028.02
    2-(2-methoxypropoxy) propanol 731.55
    mesitylene 301.66
    ε-caprolactone 2445.87
    p-cymene 258.78
    epichlorohydrin 2965.01
    1,1,1-trichloroethane 2153.24
    2-aminoethanol 1272.1
    morpholine-4-carbaldehyde 2524.91
    sulfolane 3028.21
    2,2,4-trimethylpentane 68.44
    2-methyltetrahydrofuran 2491.36
    n-hexyl acetate 1112.11
    isooctane 55.73
    2-(2-butoxyethoxy)ethanol 1175.91
    sec-butyl acetate 772.68
    tert-butyl acetate 997.94
    decalin 134.78
    glycerin 974.02
    diglyme 2286.59
    acrylic acid 1507.36
    isopropyl myristate 340.84
    n-butyric acid 2762.42
    acetyl acetate 992.41
    di(2-ethylhexyl) phthalate 344.23
    ethyl propionate 811.12
    nitromethane 4175.5
    1,2-diethoxyethane 1297.75
    benzonitrile 1518.19
    trioctyl phosphate 262.0
    1-bromopropane 1439.07
    gamma-valerolactone 3599.43
    n-decanol 309.48
    triethyl phosphate 311.53
    4-methyl-2-pentanol 608.51
    propionitrile 1507.98
    vinylene carbonate 1542.9
    1,1,2-trichlorotrifluoroethane 2205.0
    DMS 671.16
    cumene 270.13
    2-octanol 418.26
    2-hexanone 1456.78
    octyl acetate 444.96
    limonene 438.07
    1,2-dimethoxyethane 2628.81
    ethyl orthosilicate 314.85
    tributyl phosphate 341.95
    diacetone alcohol 1171.84
    N,N-dimethylaniline 545.81
    acrylonitrile 1922.49
    aniline 1139.52
    1,3-propanediol 1694.99
    bromobenzene 1344.95
    dibromomethane 2522.05
    1,1,2,2-tetrachloroethane 3757.09
    2-methyl-cyclohexyl acetate 631.4
    tetrabutyl urea 444.29
    diisobutyl methanol 367.51
    2-phenylethanol 843.16
    styrene 639.8
    dioctyl adipate 527.03
    dimethyl sulfate 587.59
    ethyl butyrate 836.39
    methyl lactate 571.15
    butyl lactate 717.05
    diethyl carbonate 519.11
    propanediol butyl ether 1080.61
    triethyl orthoformate 538.17
    p-tert-butyltoluene 237.01
    methyl 4-tert-butylbenzoate 633.15
    morpholine 3687.4
    tert-butylamine 1367.96
    n-dodecanol 227.24
    dimethoxymethane 1415.81
    ethylene carbonate 1310.13
    cyrene 683.8
    2-ethoxyethyl acetate 1051.93
    2-ethylhexyl acetate 895.62
    1,2,4-trichlorobenzene 1240.63
    4-methylpyridine 2589.91
    dibutyl ether 707.74
    2,6-dimethyl-4-heptanol 367.51
    DEF 1817.66
    dimethyl isosorbide 1102.98
    tetrachloroethylene 2578.54
    eugenol 730.54
    triacetin 867.51
    span 80 818.48
    1,4-butanediol 762.85
    1,1-dichloroethane 2697.84
    2-methyl-1-pentanol 1165.82
    methyl formate 1384.28
    2-methyl-1-butanol 1437.03
    n-decane 72.26
    butyronitrile 2170.43
    3,7-dimethyl-1-octanol 520.91
    1-chlorooctane 350.69
    1-chlorotetradecane 120.41
    n-nonane 72.29
    undecane 50.58
    tert-butylcyclohexane 114.23
    cyclooctane 87.36
    cyclopentanol 1927.41
    tetrahydropyran 3240.26
    tert-amyl methyl ether 876.62
    2,5,8-trioxanonane 1333.45
    1-hexene 798.17
    2-isopropoxyethanol 1097.61
    2,2,2-trifluoroethanol 773.88
    methyl butyrate 1478.79

    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