Pentyl 3-(methylthio)propionate

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  • Identifiers

    Molecular formula
    C9H18O2S

    SMILES
    CCCCCOC(=O)CCSC

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fruity 90.66%
    Sulfurous 76.0%
    Tropical 73.35%
    Pineapple 53.87%
    Cheesy 52.16%
    Sweet 36.62%
    Vegetable 35.52%
    Green 33.86%
    Onion 33.74%
    Ripe 33.73%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    Molecular weight
    190.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    250°C

    Flash point est.
    101.64 ˚C

  • Synonyms

    • Pentyl 3-(methylthio)propionate
    • pentyl 3-methylsulfanylpropanoate
    • EINECS 297-748-5
    • Propanoic acid, 3-(methylthio)-, pentyl ester
    • SCHEMBL3506047
    • DTXSID90918140
    • Pentyl 3-(methylsulfanyl)propanoate
    • Pentyl 3-(methylsulfanyl)propanoate #
    • NS00063874
    • 297-748-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4619.07
    methanol 5668.46
    isopropanol 3035.35
    water 0.83
    ethyl acetate 2583.21
    n-propanol 2739.64
    acetone 6358.78
    n-butanol 2364.63
    acetonitrile 3187.82
    DMF 5847.14
    toluene 1714.69
    isobutanol 1921.84
    1,4-dioxane 4595.25
    methyl acetate 2203.93
    THF 4664.27
    2-butanone 3246.37
    n-pentanol 1779.41
    sec-butanol 2176.83
    n-hexane 341.7
    ethylene glycol 564.03
    NMP 3102.04
    cyclohexane 863.16
    DMSO 6886.18
    n-butyl acetate 2153.67
    n-octanol 613.21
    chloroform 6759.12
    n-propyl acetate 1851.03
    acetic acid 4112.95
    dichloromethane 5398.37
    cyclohexanone 5402.42
    propylene glycol 796.17
    isopropyl acetate 1451.29
    DMAc 2788.5
    2-ethoxyethanol 2105.64
    isopentanol 1909.2
    n-heptane 156.29
    ethyl formate 1875.8
    1,2-dichloroethane 3976.1
    n-hexanol 1527.98
    2-methoxyethanol 3489.99
    isobutyl acetate 1023.56
    tetrachloromethane 872.73
    n-pentyl acetate 1157.08
    transcutol 5950.99
    n-heptanol 572.44
    ethylbenzene 738.54
    MIBK 1289.69
    2-propoxyethanol 2118.26
    tert-butanol 2819.48
    MTBE 2008.4
    2-butoxyethanol 1152.55
    propionic acid 2006.47
    o-xylene 784.87
    formic acid 1133.07
    diethyl ether 2450.33
    m-xylene 877.89
    p-xylene 1021.23
    chlorobenzene 2272.93
    dimethyl carbonate 520.72
    n-octane 64.19
    formamide 1648.28
    cyclopentanone 4052.5
    2-pentanone 2553.54
    anisole 1400.41
    cyclopentyl methyl ether 2142.92
    gamma-butyrolactone 3529.03
    1-methoxy-2-propanol 2311.98
    pyridine 5064.8
    3-pentanone 1455.36
    furfural 3492.79
    n-dodecane 45.04
    diethylene glycol 1394.27
    diisopropyl ether 504.19
    tert-amyl alcohol 1927.44
    acetylacetone 2531.11
    n-hexadecane 54.19
    acetophenone 1341.57
    methyl propionate 1446.24
    isopentyl acetate 1648.66
    trichloroethylene 7542.89
    n-nonanol 509.32
    cyclohexanol 2684.25
    benzyl alcohol 1418.68
    2-ethylhexanol 854.72
    isooctanol 463.24
    dipropyl ether 889.14
    1,2-dichlorobenzene 1763.99
    ethyl lactate 544.87
    propylene carbonate 1820.41
    n-methylformamide 2504.04
    2-pentanol 1474.88
    n-pentane 238.34
    1-propoxy-2-propanol 1567.57
    1-methoxy-2-propyl acetate 1399.94
    2-(2-methoxypropoxy) propanol 916.46
    mesitylene 495.19
    ε-caprolactone 3652.6
    p-cymene 350.41
    epichlorohydrin 3892.41
    1,1,1-trichloroethane 3543.12
    2-aminoethanol 1337.39
    morpholine-4-carbaldehyde 3470.67
    sulfolane 3655.43
    2,2,4-trimethylpentane 88.22
    2-methyltetrahydrofuran 3739.73
    n-hexyl acetate 1369.42
    isooctane 71.35
    2-(2-butoxyethoxy)ethanol 1508.69
    sec-butyl acetate 1087.77
    tert-butyl acetate 1383.19
    decalin 224.8
    glycerin 950.6
    diglyme 3073.74
    acrylic acid 1710.66
    isopropyl myristate 423.99
    n-butyric acid 3325.13
    acetyl acetate 1485.02
    di(2-ethylhexyl) phthalate 404.21
    ethyl propionate 1168.19
    nitromethane 5263.07
    1,2-diethoxyethane 1983.26
    benzonitrile 2274.21
    trioctyl phosphate 297.49
    1-bromopropane 2190.18
    gamma-valerolactone 4886.19
    n-decanol 338.1
    triethyl phosphate 398.77
    4-methyl-2-pentanol 679.62
    propionitrile 2100.8
    vinylene carbonate 1981.35
    1,1,2-trichlorotrifluoroethane 3002.3
    DMS 908.66
    cumene 399.84
    2-octanol 445.9
    2-hexanone 2013.41
    octyl acetate 541.15
    limonene 602.79
    1,2-dimethoxyethane 3694.67
    ethyl orthosilicate 402.87
    tributyl phosphate 415.7
    diacetone alcohol 1444.15
    N,N-dimethylaniline 795.43
    acrylonitrile 2556.77
    aniline 1962.84
    1,3-propanediol 1867.35
    bromobenzene 2418.87
    dibromomethane 3811.93
    1,1,2,2-tetrachloroethane 5711.42
    2-methyl-cyclohexyl acetate 802.77
    tetrabutyl urea 545.54
    diisobutyl methanol 423.98
    2-phenylethanol 1174.78
    styrene 1242.53
    dioctyl adipate 650.19
    dimethyl sulfate 783.51
    ethyl butyrate 1173.91
    methyl lactate 672.89
    butyl lactate 870.81
    diethyl carbonate 700.65
    propanediol butyl ether 1237.03
    triethyl orthoformate 720.66
    p-tert-butyltoluene 326.79
    methyl 4-tert-butylbenzoate 775.58
    morpholine 5762.54
    tert-butylamine 1608.46
    n-dodecanol 242.21
    dimethoxymethane 1964.74
    ethylene carbonate 1735.45
    cyrene 785.08
    2-ethoxyethyl acetate 1436.78
    2-ethylhexyl acetate 1220.67
    1,2,4-trichlorobenzene 1963.68
    4-methylpyridine 4490.51
    dibutyl ether 981.79
    2,6-dimethyl-4-heptanol 423.98
    DEF 2587.88
    dimethyl isosorbide 1321.1
    tetrachloroethylene 3883.99
    eugenol 882.75
    triacetin 1103.0
    span 80 980.37
    1,4-butanediol 818.34
    1,1-dichloroethane 4012.44
    2-methyl-1-pentanol 1398.32
    methyl formate 1657.71
    2-methyl-1-butanol 1644.19
    n-decane 89.05
    butyronitrile 2780.28
    3,7-dimethyl-1-octanol 605.64
    1-chlorooctane 435.19
    1-chlorotetradecane 144.95
    n-nonane 93.18
    undecane 58.76
    tert-butylcyclohexane 162.9
    cyclooctane 175.27
    cyclopentanol 2297.05
    tetrahydropyran 5533.55
    tert-amyl methyl ether 1161.42
    2,5,8-trioxanonane 1706.76
    1-hexene 1341.81
    2-isopropoxyethanol 1323.44
    2,2,2-trifluoroethanol 859.72
    methyl butyrate 2020.87

    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