Propyl sulfide

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  • Identifiers

    CAS number
    111-47-7

    Molecular formula
    C6H14S

    SMILES
    CCCSCCC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Green 83.03%
    Sulfurous 79.05%
    Vegetable 74.58%
    Alliaceous 73.38%
    Onion 70.36%
    Garlic 65.4%
    Savory 52.23%
    Meaty 51.23%
    Cooked 45.26%
    Radish 38.61%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    118.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -102.5 °C

    Boiling point

    • 142.00 to 143.00 °C. @ 760.00 mm Hg

    Flash point est.
    32.72 ˚C

  • Synonyms

    • Propyl sulfide
    • Dipropyl sulfide
    • 111-47-7
    • Di-n-propyl sulfide
    • Dipropyl thioether
    • Propane, 1,1'-thiobis-
    • Dipropyl sulphide
    • Propyl monosulfide
    • 4-THIAHEPTANE
    • dipropylsulfide
    • n-Propyl sulfide
    • 1,1'-Thiobispropane
    • 1-propylsulfanylpropane
    • 1-(Propylsulfanyl)propane
    • 1,1'-thiodipropane
    • di-N-propylsulfide
    • 1,1'-Thiobis(Propane)
    • NSC 78429
    • CCRIS 3253
    • EINECS 203-873-8
    • Q6J7GNX8F9
    • PROPYL SULPHIDE
    • AI3-18787
    • di-(1-propanyl) sulfide
    • MFCD00009379
    • NSC-78429
    • DIPROPYL SULFIDE [MI]
    • DTXSID3021934
    • FEMA NO. 4297, DIPROPYL SULFIDE-
    • Propylsulfide
    • UNII-Q6J7GNX8F9
    • dipropylsulfane
    • 4Thiaheptane
    • Dinpropyl sulfide
    • (n-C3H7)2S
    • N-Propyl-Sulfide
    • 1,1'Thiobispropane
    • 1-propylsulanylpropane
    • Di-n-propyl thioether
    • Propane,1'-thiobis-
    • Propane, 1,1'thiobis
    • Propyl sulfide (8CI)
    • 1,1'-Thiobis-Propane
    • Dipropyl sulfide, 97%
    • SCHEMBL42070
    • 1-(Propylsulfanyl)propane #
    • DTXCID401934
    • CHEBI:169566
    • NSC78429
    • STL453665
    • AKOS015897423
    • AS-85222
    • DB-003767
    • NS00021519
    • P0532
    • D91969
    • 3,3'-Bis(benzylamino)-3,3'-dioxo-Dipropylsulfide
    • Q27287061

  • Applications

    Propyl sulfide (di-n-propyl sulfide, CAS 111-47-7) is a linear thioether used mainly as a synthesis intermediate and as a model compound in catalysis and environmental studies: it can be selectively oxidized to the corresponding sulfoxide/sulfone as building blocks for pharma/agro, serves as an analytical/calibration standard in gas chromatography for tuning detectors toward volatile sulfur compounds, acts as a model substrate in fuel desulfurization (HDS/ODS) and selective oxidation research, functions as a weak soft-base ligand to probe interactions with soft metals (Pd, Pt, Au) and catalyst poisoning, and is occasionally employed as a nonpolar reaction medium in specialized organic transformations; its strong, characteristic odor also makes it useful in odor research and in testing adsorbents or oxidative media for gas treatment, with handling under good ventilation due to flammability and intense smell.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 506.8
    methanol 237.45
    isopropanol 605.95
    water 0.02
    ethyl acetate 1012.43
    n-propanol 650.98
    acetone 1302.96
    n-butanol 848.58
    acetonitrile 608.9
    DMF 825.0
    toluene 1191.41
    isobutanol 567.01
    1,4-dioxane 2087.28
    methyl acetate 751.34
    THF 4437.06
    2-butanone 1231.57
    n-pentanol 503.5
    sec-butanol 710.35
    n-hexane 963.7
    ethylene glycol 41.57
    NMP 1359.88
    cyclohexane 2521.47
    DMSO 1122.96
    n-butyl acetate 2648.19
    n-octanol 619.67
    chloroform 2729.99
    n-propyl acetate 791.74
    acetic acid 380.8
    dichloromethane 2406.73
    cyclohexanone 3238.53
    propylene glycol 105.97
    isopropyl acetate 703.7
    DMAc 604.1
    2-ethoxyethanol 369.74
    isopentanol 704.49
    n-heptane 2771.58
    ethyl formate 549.99
    1,2-dichloroethane 1593.79
    n-hexanol 1402.98
    2-methoxyethanol 567.29
    isobutyl acetate 523.34
    tetrachloromethane 943.2
    n-pentyl acetate 989.8
    transcutol 1373.11
    n-heptanol 593.58
    ethylbenzene 518.98
    MIBK 670.43
    2-propoxyethanol 993.61
    tert-butanol 885.07
    MTBE 1088.33
    2-butoxyethanol 554.32
    propionic acid 429.91
    o-xylene 643.6
    formic acid 29.09
    diethyl ether 1507.07
    m-xylene 640.5
    p-xylene 667.41
    chlorobenzene 1239.7
    dimethyl carbonate 176.0
    n-octane 597.51
    formamide 61.53
    cyclopentanone 2864.5
    2-pentanone 1242.25
    anisole 592.18
    cyclopentyl methyl ether 2282.58
    gamma-butyrolactone 1981.92
    1-methoxy-2-propanol 567.32
    pyridine 2001.37
    3-pentanone 950.23
    furfural 1209.56
    n-dodecane 241.51
    diethylene glycol 319.24
    diisopropyl ether 608.51
    tert-amyl alcohol 782.31
    acetylacetone 946.87
    n-hexadecane 286.33
    acetophenone 549.29
    methyl propionate 609.15
    isopentyl acetate 1730.45
    trichloroethylene 2249.59
    n-nonanol 557.86
    cyclohexanol 1467.13
    benzyl alcohol 379.08
    2-ethylhexanol 1367.4
    isooctanol 494.65
    dipropyl ether 3058.64
    1,2-dichlorobenzene 951.29
    ethyl lactate 205.7
    propylene carbonate 1147.38
    n-methylformamide 284.75
    2-pentanol 694.05
    n-pentane 845.75
    1-propoxy-2-propanol 1277.22
    1-methoxy-2-propyl acetate 1047.4
    2-(2-methoxypropoxy) propanol 422.94
    mesitylene 446.1
    ε-caprolactone 2077.66
    p-cymene 810.97
    epichlorohydrin 1863.9
    1,1,1-trichloroethane 2095.76
    2-aminoethanol 116.74
    morpholine-4-carbaldehyde 1043.73
    sulfolane 2212.92
    2,2,4-trimethylpentane 246.38
    2-methyltetrahydrofuran 3654.79
    n-hexyl acetate 1136.6
    isooctane 216.2
    2-(2-butoxyethoxy)ethanol 619.35
    sec-butyl acetate 537.25
    tert-butyl acetate 820.74
    decalin 526.89
    glycerin 109.95
    diglyme 1258.46
    acrylic acid 288.77
    isopropyl myristate 565.93
    n-butyric acid 937.18
    acetyl acetate 545.39
    di(2-ethylhexyl) phthalate 307.03
    ethyl propionate 610.69
    nitromethane 558.01
    1,2-diethoxyethane 1577.53
    benzonitrile 834.25
    trioctyl phosphate 302.65
    1-bromopropane 2098.74
    gamma-valerolactone 2183.68
    n-decanol 403.24
    triethyl phosphate 484.01
    4-methyl-2-pentanol 358.03
    propionitrile 819.15
    vinylene carbonate 826.71
    1,1,2-trichlorotrifluoroethane 797.26
    DMS 456.1
    cumene 321.24
    2-octanol 494.15
    2-hexanone 936.19
    octyl acetate 608.29
    limonene 1815.5
    1,2-dimethoxyethane 1190.6
    ethyl orthosilicate 521.34
    tributyl phosphate 417.45
    diacetone alcohol 631.26
    N,N-dimethylaniline 395.4
    acrylonitrile 683.47
    aniline 724.91
    1,3-propanediol 259.7
    bromobenzene 1578.13
    dibromomethane 2237.93
    1,1,2,2-tetrachloroethane 2061.92
    2-methyl-cyclohexyl acetate 1035.43
    tetrabutyl urea 603.43
    diisobutyl methanol 898.77
    2-phenylethanol 616.74
    styrene 701.2
    dioctyl adipate 615.41
    dimethyl sulfate 269.22
    ethyl butyrate 1698.91
    methyl lactate 194.97
    butyl lactate 539.63
    diethyl carbonate 792.12
    propanediol butyl ether 371.46
    triethyl orthoformate 1109.49
    p-tert-butyltoluene 737.57
    methyl 4-tert-butylbenzoate 482.59
    morpholine 2172.56
    tert-butylamine 797.31
    n-dodecanol 326.31
    dimethoxymethane 647.26
    ethylene carbonate 849.79
    cyrene 373.36
    2-ethoxyethyl acetate 741.62
    2-ethylhexyl acetate 1581.18
    1,2,4-trichlorobenzene 991.83
    4-methylpyridine 1756.81
    dibutyl ether 1878.33
    2,6-dimethyl-4-heptanol 898.77
    DEF 1049.14
    dimethyl isosorbide 1028.88
    tetrachloroethylene 1326.57
    eugenol 387.21
    triacetin 584.92
    span 80 610.98
    1,4-butanediol 101.35
    1,1-dichloroethane 1741.36
    2-methyl-1-pentanol 434.3
    methyl formate 240.25
    2-methyl-1-butanol 631.04
    n-decane 500.16
    butyronitrile 1263.66
    3,7-dimethyl-1-octanol 673.9
    1-chlorooctane 974.66
    1-chlorotetradecane 360.49
    n-nonane 619.08
    undecane 324.1
    tert-butylcyclohexane 414.2
    cyclooctane 894.38
    cyclopentanol 1417.99
    tetrahydropyran 3974.7
    tert-amyl methyl ether 897.96
    2,5,8-trioxanonane 792.23
    1-hexene 1499.72
    2-isopropoxyethanol 332.82
    2,2,2-trifluoroethanol 87.69
    methyl butyrate 875.76

    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

Botanical

Name CAS Botanical Proportion
Onion 8002-72-0 Allium cepa L., fam. Liliaceae 0.5%
Scallion (Cuba) Allium fistulosum L., fam. Liliaceae 0.05%