4-Thiaoctane

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  • Identifiers

    CAS number
    1613-46-3

    Molecular formula
    C7H16S

    SMILES
    CCCCSCCC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Green 85.62%
    Sulfurous 76.85%
    Vegetable 75.01%
    Alliaceous 70.18%
    Onion 65.66%
    Garlic 58.36%
    Meaty 53.39%
    Savory 51.89%
    Cooked 39.98%
    Tropical 38.26%

     

    Flavor
    Green 61.06%
    Onion 57.44%
    Sulfurous 55.16%
    Garlic 48.66%
    Herbal 35.88%
    Sulfury 35.75%
    Burnt 32.94%
    Metallic 32.23%
    Vegetable 29.47%
    Alliaceous 27.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.01 (neutral)

    Molecular weight
    132.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    163°C

    Flash point

    • 50.8 ˚C est.

  • Synonyms

    • Butane, 1-(propylthio)-
    • 4-Thiaoctane
    • Butyl propyl sulfide
    • 1-(Propylthio)butane
    • Sulfide, butyl propyl
    • Propyl butyl sulfide
    • EU0Z2TZ9Q0
    • UNII-EU0Z2TZ9Q0
    • NSC 163955
    • NSC-163955
    • DTXSID30304028
    • RefChem:198784
    • DTXCID10255160
    • ZBRWJPVULTZZCE-UHFFFAOYSA-N
    • 1613-46-3
    • 1-propylsulfanylbutane
    • 1-(Propylsulfanyl)butane
    • N-BUTYL N-PROPYL SULPHIDE
    • N-BUTYL N-PROPYL SULFIDE
    • 4-Thia-octan
    • 1-(Propylsulfanyl)butane #
    • SCHEMBL97150
    • SCHEMBL98915
    • SCHEMBL383815
    • SCHEMBL383816
    • SCHEMBL1679196
    • SCHEMBL4937018
    • SCHEMBL8172126
    • SCHEMBL8744928
    • SCHEMBL8744940
    • NSC163955
    • AKOS024429095
    • DB-043488
    • 1613-46-3

  • Applications

    4-Thiaoctane (CAS 1613-46-3) is used as an organic synthesis intermediate and may function as a solvent or processing aid in industrial manufacturing; it is also evaluated as a precursor for sulfur-containing fragrance compounds; in polymer and plastics applications it can serve as a building block or additive; in coatings and inks formulations it may be used as a specialty component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5126.48
    methanol 2513.45
    isopropanol 5639.27
    water 0.05
    ethyl acetate 7374.15
    n-propanol 5653.98
    acetone 10421.11
    n-butanol 7271.01
    acetonitrile 4689.85
    DMF 4167.77
    toluene 5618.44
    isobutanol 4518.57
    1,4-dioxane 12082.1
    methyl acetate 4631.66
    THF 21295.13
    2-butanone 7818.77
    n-pentanol 4182.9
    sec-butanol 5686.41
    n-hexane 6816.87
    ethylene glycol 274.0
    NMP 3890.91
    cyclohexane 14364.8
    DMSO 6723.51
    n-butyl acetate 15149.25
    n-octanol 2910.16
    chloroform 12130.22
    n-propyl acetate 5224.69
    acetic acid 2334.15
    dichloromethane 10693.62
    cyclohexanone 14578.94
    propylene glycol 656.72
    isopropyl acetate 4671.77
    DMAc 2592.74
    2-ethoxyethanol 2745.3
    isopentanol 5642.95
    n-heptane 11902.34
    ethyl formate 3168.64
    1,2-dichloroethane 8452.25
    n-hexanol 9300.5
    2-methoxyethanol 3963.03
    isobutyl acetate 3004.37
    tetrachloromethane 3835.51
    n-pentyl acetate 4520.86
    transcutol 8628.35
    n-heptanol 3126.38
    ethylbenzene 2391.47
    MIBK 4495.39
    2-propoxyethanol 6618.53
    tert-butanol 7032.58
    MTBE 9051.02
    2-butoxyethanol 3008.13
    propionic acid 2676.19
    o-xylene 2515.31
    formic acid 176.54
    diethyl ether 13981.32
    m-xylene 2806.58
    p-xylene 2813.45
    chlorobenzene 4875.14
    dimethyl carbonate 755.01
    n-octane 2389.46
    formamide 348.28
    cyclopentanone 11149.82
    2-pentanone 8964.38
    anisole 2717.87
    cyclopentyl methyl ether 11409.78
    gamma-butyrolactone 7171.32
    1-methoxy-2-propanol 3601.23
    pyridine 9584.96
    3-pentanone 5476.04
    furfural 4271.72
    n-dodecane 856.23
    diethylene glycol 1826.86
    diisopropyl ether 4487.29
    tert-amyl alcohol 5273.0
    acetylacetone 5111.96
    n-hexadecane 1021.15
    acetophenone 2029.76
    methyl propionate 3597.86
    isopentyl acetate 9183.78
    trichloroethylene 10151.4
    n-nonanol 2467.27
    cyclohexanol 7916.29
    benzyl alcohol 1706.4
    2-ethylhexanol 7379.11
    isooctanol 2479.79
    dipropyl ether 17218.22
    1,2-dichlorobenzene 3244.9
    ethyl lactate 881.88
    propylene carbonate 3894.62
    n-methylformamide 1683.11
    2-pentanol 5572.59
    n-pentane 5679.65
    1-propoxy-2-propanol 7442.52
    1-methoxy-2-propyl acetate 4768.03
    2-(2-methoxypropoxy) propanol 1508.73
    mesitylene 1913.94
    ε-caprolactone 8513.63
    p-cymene 2836.52
    epichlorohydrin 8156.0
    1,1,1-trichloroethane 10047.74
    2-aminoethanol 894.77
    morpholine-4-carbaldehyde 4074.76
    sulfolane 7015.0
    2,2,4-trimethylpentane 1379.97
    2-methyltetrahydrofuran 18354.17
    n-hexyl acetate 4833.91
    isooctane 1338.07
    2-(2-butoxyethoxy)ethanol 2611.45
    sec-butyl acetate 3217.84
    tert-butyl acetate 4838.81
    decalin 2268.76
    glycerin 618.14
    diglyme 5818.29
    acrylic acid 1458.84
    isopropyl myristate 1900.37
    n-butyric acid 6294.07
    acetyl acetate 2768.64
    di(2-ethylhexyl) phthalate 863.99
    ethyl propionate 3511.33
    nitromethane 3308.53
    1,2-diethoxyethane 9665.26
    benzonitrile 3568.73
    trioctyl phosphate 916.34
    1-bromopropane 12023.23
    gamma-valerolactone 8864.83
    n-decanol 1695.37
    triethyl phosphate 1564.78
    4-methyl-2-pentanol 2615.27
    propionitrile 5698.28
    vinylene carbonate 2762.12
    1,1,2-trichlorotrifluoroethane 3251.12
    DMS 1530.12
    cumene 1313.95
    2-octanol 2382.15
    2-hexanone 6178.92
    octyl acetate 2081.36
    limonene 7033.55
    1,2-dimethoxyethane 7522.94
    ethyl orthosilicate 1849.45
    tributyl phosphate 1266.02
    diacetone alcohol 3178.96
    N,N-dimethylaniline 1633.48
    acrylonitrile 3972.51
    aniline 3713.38
    1,3-propanediol 1914.12
    bromobenzene 5898.99
    dibromomethane 10885.41
    1,1,2,2-tetrachloroethane 8733.17
    2-methyl-cyclohexyl acetate 3631.89
    tetrabutyl urea 1733.66
    diisobutyl methanol 4081.29
    2-phenylethanol 2843.33
    styrene 3331.46
    dioctyl adipate 1861.22
    dimethyl sulfate 986.0
    ethyl butyrate 8359.14
    methyl lactate 830.38
    butyl lactate 2099.01
    diethyl carbonate 3200.91
    propanediol butyl ether 1763.23
    triethyl orthoformate 4689.2
    p-tert-butyltoluene 2585.64
    methyl 4-tert-butylbenzoate 1436.53
    morpholine 13179.73
    tert-butylamine 6498.76
    n-dodecanol 1278.41
    dimethoxymethane 3748.02
    ethylene carbonate 3232.49
    cyrene 1075.58
    2-ethoxyethyl acetate 3283.13
    2-ethylhexyl acetate 7826.68
    1,2,4-trichlorobenzene 3113.79
    4-methylpyridine 8195.83
    dibutyl ether 9520.66
    2,6-dimethyl-4-heptanol 4081.29
    DEF 5720.26
    dimethyl isosorbide 2865.57
    tetrachloroethylene 6036.15
    eugenol 1179.5
    triacetin 1878.94
    span 80 2132.0
    1,4-butanediol 689.01
    1,1-dichloroethane 10158.49
    2-methyl-1-pentanol 3225.27
    methyl formate 1177.24
    2-methyl-1-butanol 4814.81
    n-decane 1926.5
    butyronitrile 9222.53
    3,7-dimethyl-1-octanol 3260.94
    1-chlorooctane 3740.46
    1-chlorotetradecane 1145.66
    n-nonane 2469.65
    undecane 1206.08
    tert-butylcyclohexane 1863.84
    cyclooctane 4035.03
    cyclopentanol 6778.79
    tetrahydropyran 24813.5
    tert-amyl methyl ether 5758.6
    2,5,8-trioxanonane 2852.13
    1-hexene 11194.31
    2-isopropoxyethanol 2173.14
    2,2,2-trifluoroethanol 383.55
    methyl butyrate 5273.3

    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