Pebulate

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  • Identifiers

    CAS number
    1114-71-2

    Molecular formula
    C10H21NOS

    SMILES
    CCCCN(CC)C(=O)SCCC

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 52.34%
    Grapefruit 46.65%
    Herbal 45.33%
    Sulfurous 42.7%
    Tropical 42.28%
    Meaty 36.85%
    Spicy 33.55%
    Black currant 33.28%
    Mint 32.71%
    Citrus 32.17%

     

    Flavor
    Green 37.3%
    Sulfurous 32.63%
    Sulfury 29.93%
    Herbal 24.7%
    Tropical 22.79%
    Onion 21.75%
    Metallic 21.33%
    Acrid 20.74%
    Roasted 20.69%
    Violet-leaf 20.43%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.96 (neutral)

    Molecular weight
    203.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 142 °C at 20 mm Hg

    Flash point

    • 106.37 ˚C est.
    • 124 °F (OPEN CUP)

    Solubility expt.

    • Very soluble in acetone, benzene, methanol
    • Soluble in xylene
    • Miscible with acetone, benzene, isopropanol, methanol and xylene.
    • In water, 100 mg/L at 25 °C
    • Miscible with kerosene, methylisobutyl ketone, 4-methylpentan-2-one

  • Synonyms

    • PEBULATE
    • 1114-71-2
    • Tillam
    • Pebulat
    • Tillam-6-E
    • Stauffer R-2061
    • Tillam [Russian]
    • PEBC
    • Caswell No. 710
    • S-propyl butyl(ethyl)thiocarbamate
    • Propyl-ethylbutylthiocarbamate
    • Pebulate [BSI:ISO]
    • Propyl ethylbutylthiolcarbamate
    • Propyl N-ethyl-N-butylthiocarbamate
    • Propylethyl-n-butylthiocarbamate
    • S-Propyl butylethylthiocarbamate
    • S-propyl N-butyl-N-ethylcarbamothioate
    • Propyl ethylbutylthiocarbamate
    • HSDB 856
    • Carbamic acid, butylethylthio-, S-propyl ester
    • S-Propyl butylethylcarbamothioate
    • Carbamothioic acid, butylethyl-, S-propyl ester
    • Butylethylthiocarbamic acid S-propyl ester
    • EINECS 214-215-4
    • S-(n-Propyl)-N-ethyl-N-n-butylthiocarbamate
    • UNII-T1ECE7S074
    • R-2061
    • EPA Pesticide Chemical Code 041403
    • S-Propyl-N-aethyl-N-butyl-thiocarbamat
    • BRN 1933846
    • T1ECE7S074
    • DTXSID8021199
    • AI3-52052
    • Butylethylcarbamothioic acid S-propyl ester
    • S-(n-Propyl)-N-ethyl-N-butylthiocarbamate
    • N-Propyl-N-ethyl-N-(N-butyl)thiolcarbamate
    • PEBULATE [HSDB]
    • PEBULATE [ISO]
    • PEBULATE [MI]
    • S-Propyl-N-aethyl-N-butyl-thiocarbamat [German]
    • DTXCID601199
    • CHEBI:81939
    • S-Propyl-N-butyl-N-ethylthiocarbamate
    • S-Propyl-N-ethyl-N-butylthiocarbamate
    • Pebulate 10 microg/mL in Acetonitrile
    • N-butyl-N-ethyl(propylsulfanyl)formamide
    • n-Propyl N-ethyl-N-(n-butyl)thiocarbamate
    • TILLAM (RUSSIAN)
    • Carbamothioic acid, N-butyl-N-ethyl-, S-propyl ester
    • CAS-1114-71-2
    • S-PROPYL-N-AETHYL-N-BUTYL-THIOCARBAMAT (GERMAN)
    • Pebulic acid
    • Tillam6E
    • Stauffer R2061
    • Propylethylbutylthiocarbamate
    • Propylethylnbutylthiocarbamate
    • SCHEMBL63581
    • SPropyl butylethylthiocarbamate
    • SPropyl butylethylcarbamothioate
    • SPropylNaethylNbutylthiocarbamat
    • Propyl NethylNbutylthiocarbamate
    • CHEMBL2251585
    • S(nPropyl)NethylNbutylthiocarbamate
    • nPropylNethylN(nbutyl)thiolcarbamate
    • S(nPropyl)NethylNnbutylthiocarbamate
    • Tox21_201796
    • Tox21_302868
    • MFCD00078726
    • AKOS015893017
    • USEPA/OPP Pesticide Code: 041403
    • Butylethylthiocarbamic acid Spropyl ester
    • NCGC00164277-01
    • NCGC00164277-02
    • NCGC00256363-01
    • NCGC00259345-01
    • n-Propyl-N-ethyl-N-(n-butyl)thiocarbamate
    • DB-040976
    • Pebulat, PESTANAL(R), analytical standard
    • Carbamic acid, butylethylthio, Spropyl ester
    • NS00001742
    • R2061
    • Carbamothioic acid, butylethyl, Spropyl ester
    • C18755
    • Q2425263
    • Carbamothioic acid, butylethyl-, S-propyl ester (9CI)
    • PROPYL N-ETHYL-N-BUTYLTHIOCARBAMATE, COMMERCIAL GRADE (78%)
    • 214-215-4

  • Applications

    Pebulate may serve as an intermediate in organic synthesis; it can function as a solvent or processing aid in industrial manufacturing; in perfumery, it may be used as a fragrance fixative or aroma component; in coatings and inks it can act as a specialty additive to adjust compatibility or performance; in household cleaners and related products it may be used as a solvent or carrier, and its use in cosmetics/personal care would be subject to regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2923.06
    methanol 3283.18
    isopropanol 2739.43
    water 1.75
    ethyl acetate 1936.35
    n-propanol 2563.06
    acetone 3389.33
    n-butanol 2401.77
    acetonitrile 2541.77
    DMF 4635.42
    toluene 1599.53
    isobutanol 2150.7
    1,4-dioxane 3046.78
    methyl acetate 1910.16
    THF 3649.29
    2-butanone 2702.84
    n-pentanol 1752.39
    sec-butanol 2452.27
    n-hexane 272.37
    ethylene glycol 385.55
    NMP 4117.44
    cyclohexane 856.17
    DMSO 3398.9
    n-butyl acetate 2506.74
    n-octanol 928.49
    chloroform 9149.16
    n-propyl acetate 1695.42
    acetic acid 3138.48
    dichloromethane 6829.18
    cyclohexanone 5361.19
    propylene glycol 712.38
    isopropyl acetate 1281.48
    DMAc 2779.49
    2-ethoxyethanol 1499.99
    isopentanol 1983.69
    n-heptane 174.81
    ethyl formate 1955.42
    1,2-dichloroethane 4099.22
    n-hexanol 1718.54
    2-methoxyethanol 2375.67
    isobutyl acetate 1039.37
    tetrachloromethane 1404.88
    n-pentyl acetate 1689.06
    transcutol 3340.16
    n-heptanol 872.64
    ethylbenzene 837.3
    MIBK 1116.45
    2-propoxyethanol 1800.41
    tert-butanol 2331.75
    MTBE 1836.29
    2-butoxyethanol 1228.47
    propionic acid 2212.87
    o-xylene 934.35
    formic acid 799.76
    diethyl ether 1616.32
    m-xylene 888.17
    p-xylene 1255.06
    chlorobenzene 3034.61
    dimethyl carbonate 536.49
    n-octane 105.25
    formamide 1136.49
    cyclopentanone 4569.62
    2-pentanone 1994.68
    anisole 1255.51
    cyclopentyl methyl ether 1849.61
    gamma-butyrolactone 4645.59
    1-methoxy-2-propanol 1669.4
    pyridine 5201.34
    3-pentanone 1418.57
    furfural 4352.71
    n-dodecane 79.99
    diethylene glycol 1065.12
    diisopropyl ether 500.72
    tert-amyl alcohol 2044.66
    acetylacetone 1797.18
    n-hexadecane 95.96
    acetophenone 1518.49
    methyl propionate 1377.51
    isopentyl acetate 1976.88
    trichloroethylene 8605.86
    n-nonanol 746.61
    cyclohexanol 2866.18
    benzyl alcohol 1457.56
    2-ethylhexanol 1067.94
    isooctanol 713.02
    dipropyl ether 835.49
    1,2-dichlorobenzene 2385.43
    ethyl lactate 587.92
    propylene carbonate 2708.88
    n-methylformamide 2387.36
    2-pentanol 1568.63
    n-pentane 262.07
    1-propoxy-2-propanol 1499.39
    1-methoxy-2-propyl acetate 1307.26
    2-(2-methoxypropoxy) propanol 813.1
    mesitylene 549.47
    ε-caprolactone 3982.54
    p-cymene 530.16
    epichlorohydrin 4267.16
    1,1,1-trichloroethane 4473.91
    2-aminoethanol 1023.84
    morpholine-4-carbaldehyde 3043.12
    sulfolane 4668.43
    2,2,4-trimethylpentane 143.33
    2-methyltetrahydrofuran 3293.17
    n-hexyl acetate 1874.95
    isooctane 98.19
    2-(2-butoxyethoxy)ethanol 1165.83
    sec-butyl acetate 1022.95
    tert-butyl acetate 1224.44
    decalin 248.92
    glycerin 760.38
    diglyme 2276.51
    acrylic acid 1961.62
    isopropyl myristate 586.04
    n-butyric acid 3238.25
    acetyl acetate 1269.24
    di(2-ethylhexyl) phthalate 547.25
    ethyl propionate 1048.69
    nitromethane 3959.2
    1,2-diethoxyethane 1654.25
    benzonitrile 2873.51
    trioctyl phosphate 438.01
    1-bromopropane 2594.68
    gamma-valerolactone 5109.71
    n-decanol 478.86
    triethyl phosphate 508.19
    4-methyl-2-pentanol 743.31
    propionitrile 2320.14
    vinylene carbonate 2775.74
    1,1,2-trichlorotrifluoroethane 3027.98
    DMS 1030.8
    cumene 501.5
    2-octanol 762.25
    2-hexanone 1782.77
    octyl acetate 771.58
    limonene 858.54
    1,2-dimethoxyethane 2705.05
    ethyl orthosilicate 499.07
    tributyl phosphate 560.92
    diacetone alcohol 1219.97
    N,N-dimethylaniline 839.01
    acrylonitrile 2757.01
    aniline 1931.26
    1,3-propanediol 1568.85
    bromobenzene 3332.68
    dibromomethane 4860.84
    1,1,2,2-tetrachloroethane 6652.15
    2-methyl-cyclohexyl acetate 1000.28
    tetrabutyl urea 747.09
    diisobutyl methanol 550.5
    2-phenylethanol 1299.18
    styrene 1302.03
    dioctyl adipate 772.18
    dimethyl sulfate 853.67
    ethyl butyrate 1272.81
    methyl lactate 646.62
    butyl lactate 1110.72
    diethyl carbonate 815.34
    propanediol butyl ether 1218.95
    triethyl orthoformate 836.78
    p-tert-butyltoluene 467.16
    methyl 4-tert-butylbenzoate 1015.06
    morpholine 3905.88
    tert-butylamine 1460.29
    n-dodecanol 344.57
    dimethoxymethane 1443.59
    ethylene carbonate 2324.14
    cyrene 894.46
    2-ethoxyethyl acetate 1521.75
    2-ethylhexyl acetate 1545.99
    1,2,4-trichlorobenzene 2661.92
    4-methylpyridine 4808.1
    dibutyl ether 1081.99
    2,6-dimethyl-4-heptanol 550.5
    DEF 2363.5
    dimethyl isosorbide 1406.76
    tetrachloroethylene 4490.07
    eugenol 1069.46
    triacetin 1184.45
    span 80 987.75
    1,4-butanediol 734.53
    1,1-dichloroethane 4621.4
    2-methyl-1-pentanol 1468.75
    methyl formate 1723.41
    2-methyl-1-butanol 1946.16
    n-decane 147.56
    butyronitrile 3092.72
    3,7-dimethyl-1-octanol 811.33
    1-chlorooctane 712.01
    1-chlorotetradecane 233.79
    n-nonane 152.7
    undecane 103.57
    tert-butylcyclohexane 201.66
    cyclooctane 172.87
    cyclopentanol 2766.07
    tetrahydropyran 4027.5
    tert-amyl methyl ether 1222.73
    2,5,8-trioxanonane 1282.45
    1-hexene 1118.11
    2-isopropoxyethanol 1049.77
    2,2,2-trifluoroethanol 815.24
    methyl butyrate 1963.18

    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