2-(4-Methyl-5-thiazolyl)ethyl octanoate

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  • Identifiers

    CAS number
    163266-17-9

    Molecular formula
    C14H23NO2S

    SMILES
    CCCCCCCC(=O)OCCC1=C(N=CS1)C

  • Odor profile

    Fragrance
    Nutty 74.25%
    Roasted 73.86%
    Meaty 55.81%
    Fatty 52.18%
    Savory 32.32%
    Cooked 29.47%
    Hazelnut 28.64%
    Popcorn 27.57%
    Beefy 26.75%
    Peach 24.28%

     

    Flavor
    Fruity 62.16%
    Green 50.66%
    Waxy 45.24%
    Oily 41.9%
    Fatty 36.49%
    Tropical 35.82%
    Mushroom 33.7%
    Creamy 31.65%
    Earthy 31.05%
    Pineapple 30.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.39 (neutral)

    Molecular weight
    269.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    367°C

    Flash point

    • 139.15 ˚C est.

    Solubility expt.

    • Soluble in non-polar solvents; insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 163266-17-9
    • 2-(4-Methyl-5-thiazolyl)ethyl octanoate
    • 2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate
    • Sulfuryl octanoate
    • 2-(4-Methylthiazol-5-yl)ethyl octanoate
    • Octanoic acid, 2-(4-methyl-5-thiazolyl)ethyl ester
    • FEMA No. 4280
    • UNII-1P83YTY662
    • 1P83YTY662
    • 2-(4-Methyl-5-thiazolyl)ethyl octanoate [FHFI]
    • DTXSID40167545
    • MFCD11617929
    • DTXCID1090036
    • SCHEMBL18339651
    • CHEBI:173916
    • AKOS015914415
    • 2-(4-Methylthiazol-5-yl)ethyloctanoate
    • AS-68608
    • DB-312665
    • CS-0447717
    • F20807
    • Q27252709

  • Applications

    2-(4-Methyl-5-thiazolyl)ethyl octanoate (CAS 163266-17-9) is an ester that is used primarily in fragrance chemistry as an odorant and fragrance ingredient, contributing a thiazole-associated note that can serve in perfumery formulations. It may be used in cosmetics and personal care products (creams, lotions, perfumes, and hair care) as a scent component, and in household products such as air fresheners and cleaners as a fragrance additive. In the flavor realm, it may be evaluated as a potential aroma compound or flavor intermediate in limited applications. It can also function as an intermediate in the synthesis of more complex fragrance molecules in industrial manufacturing. As with all specialty aroma chemicals, usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 164.32
    methanol 222.36
    isopropanol 113.19
    water 0.2
    ethyl acetate 422.76
    n-propanol 149.25
    acetone 658.99
    n-butanol 144.27
    acetonitrile 283.77
    DMF 1208.52
    toluene 299.58
    isobutanol 125.86
    1,4-dioxane 572.26
    methyl acetate 390.66
    THF 676.8
    2-butanone 546.55
    n-pentanol 142.73
    sec-butanol 127.64
    n-hexane 5.89
    ethylene glycol 30.09
    NMP 1194.52
    cyclohexane 25.73
    DMSO 1209.49
    n-butyl acetate 308.05
    n-octanol 30.47
    chloroform 1837.97
    n-propyl acetate 310.82
    acetic acid 396.56
    dichloromethane 1727.0
    cyclohexanone 985.51
    propylene glycol 57.15
    isopropyl acetate 269.64
    DMAc 1396.63
    2-ethoxyethanol 328.95
    isopentanol 158.11
    n-heptane 3.46
    ethyl formate 220.11
    1,2-dichloroethane 1129.96
    n-hexanol 97.25
    2-methoxyethanol 380.09
    isobutyl acetate 206.87
    tetrachloromethane 167.75
    n-pentyl acetate 180.16
    transcutol 1241.42
    n-heptanol 46.76
    ethylbenzene 110.21
    MIBK 228.19
    2-propoxyethanol 257.97
    tert-butanol 182.83
    MTBE 239.51
    2-butoxyethanol 155.94
    propionic acid 233.62
    o-xylene 169.32
    formic acid 132.35
    diethyl ether 210.56
    m-xylene 162.67
    p-xylene 171.91
    chlorobenzene 597.39
    dimethyl carbonate 155.4
    n-octane 1.78
    formamide 259.48
    cyclopentanone 900.83
    2-pentanone 394.49
    anisole 328.27
    cyclopentyl methyl ether 328.74
    gamma-butyrolactone 898.97
    1-methoxy-2-propanol 260.8
    pyridine 828.26
    3-pentanone 369.48
    furfural 953.65
    n-dodecane 2.02
    diethylene glycol 199.44
    diisopropyl ether 53.14
    tert-amyl alcohol 160.22
    acetylacetone 541.93
    n-hexadecane 2.51
    acetophenone 380.09
    methyl propionate 327.88
    isopentyl acetate 271.24
    trichloroethylene 2333.07
    n-nonanol 33.1
    cyclohexanol 218.01
    benzyl alcohol 268.47
    2-ethylhexanol 68.64
    isooctanol 45.93
    dipropyl ether 75.76
    1,2-dichlorobenzene 555.21
    ethyl lactate 120.82
    propylene carbonate 487.88
    n-methylformamide 338.17
    2-pentanol 86.86
    n-pentane 4.85
    1-propoxy-2-propanol 178.69
    1-methoxy-2-propyl acetate 320.68
    2-(2-methoxypropoxy) propanol 203.16
    mesitylene 87.09
    ε-caprolactone 752.24
    p-cymene 59.4
    epichlorohydrin 1153.59
    1,1,1-trichloroethane 878.94
    2-aminoethanol 91.28
    morpholine-4-carbaldehyde 958.43
    sulfolane 1174.77
    2,2,4-trimethylpentane 8.81
    2-methyltetrahydrofuran 532.68
    n-hexyl acetate 182.53
    isooctane 5.03
    2-(2-butoxyethoxy)ethanol 274.31
    sec-butyl acetate 211.47
    tert-butyl acetate 284.0
    decalin 16.91
    glycerin 116.48
    diglyme 602.25
    acrylic acid 230.1
    isopropyl myristate 64.76
    n-butyric acid 354.89
    acetyl acetate 299.84
    di(2-ethylhexyl) phthalate 93.87
    ethyl propionate 228.16
    nitromethane 848.63
    1,2-diethoxyethane 349.88
    benzonitrile 391.11
    trioctyl phosphate 49.05
    1-bromopropane 370.15
    gamma-valerolactone 1220.8
    n-decanol 24.41
    triethyl phosphate 120.94
    4-methyl-2-pentanol 63.03
    propionitrile 230.6
    vinylene carbonate 467.39
    1,1,2-trichlorotrifluoroethane 755.66
    DMS 254.54
    cumene 68.02
    2-octanol 29.91
    2-hexanone 312.44
    octyl acetate 83.82
    limonene 86.43
    1,2-dimethoxyethane 572.3
    ethyl orthosilicate 111.69
    tributyl phosphate 80.08
    diacetone alcohol 266.59
    N,N-dimethylaniline 203.91
    acrylonitrile 327.46
    aniline 380.24
    1,3-propanediol 150.06
    bromobenzene 662.93
    dibromomethane 960.59
    1,1,2,2-tetrachloroethane 1749.78
    2-methyl-cyclohexyl acetate 190.75
    tetrabutyl urea 112.25
    diisobutyl methanol 42.39
    2-phenylethanol 197.63
    styrene 187.52
    dioctyl adipate 130.69
    dimethyl sulfate 347.94
    ethyl butyrate 197.35
    methyl lactate 151.06
    butyl lactate 147.08
    diethyl carbonate 151.36
    propanediol butyl ether 138.89
    triethyl orthoformate 149.45
    p-tert-butyltoluene 53.32
    methyl 4-tert-butylbenzoate 208.68
    morpholine 709.07
    tert-butylamine 99.51
    n-dodecanol 18.96
    dimethoxymethane 388.03
    ethylene carbonate 391.62
    cyrene 275.32
    2-ethoxyethyl acetate 341.83
    2-ethylhexyl acetate 224.63
    1,2,4-trichlorobenzene 685.5
    4-methylpyridine 835.31
    dibutyl ether 68.49
    2,6-dimethyl-4-heptanol 42.39
    DEF 590.38
    dimethyl isosorbide 392.62
    tetrachloroethylene 977.14
    eugenol 214.98
    triacetin 270.83
    span 80 165.8
    1,4-butanediol 87.73
    1,1-dichloroethane 914.94
    2-methyl-1-pentanol 157.75
    methyl formate 227.67
    2-methyl-1-butanol 149.84
    n-decane 3.13
    butyronitrile 237.16
    3,7-dimethyl-1-octanol 52.12
    1-chlorooctane 28.73
    1-chlorotetradecane 12.42
    n-nonane 2.51
    undecane 2.38
    tert-butylcyclohexane 12.14
    cyclooctane 5.81
    cyclopentanol 203.18
    tetrahydropyran 534.82
    tert-amyl methyl ether 175.58
    2,5,8-trioxanonane 393.99
    1-hexene 47.99
    2-isopropoxyethanol 228.44
    2,2,2-trifluoroethanol 180.92
    methyl butyrate 345.58

    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