Cycloalliin

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  • Identifiers

    CAS number
    455-41-4

    Molecular formula
    C6H11NO3S

    SMILES
    C[C@H]1C[S@](=O)C[C@H](N1)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.98%
    Roasted 32.5%
    Popcorn 30.29%
    Nutty 29.45%
    Meaty 25.46%
    Savory 23.09%
    Cooked 21.7%
    Burnt 19.92%
    Fishy 17.04%
    Caramellic 15.94%

     

    Flavor
    Bitter 53.19%
    Odorless 35.99%
    Roasted 25.13%
    Taco 20.99%
    Nitrile 20.46%
    Roasted peanuts 20.38%
    Bread crust 20.24%
    Bouillon 20.05%
    Sweet-like 19.97%
    Shrimp 19.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -3.6

    pKa est.
    6.32 (neutral)

    Molecular weight
    177.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    400°C

    Flash point

    • 195.06 ˚C est.

  • Synonyms

    • Cycloalliin
    • 455-41-4
    • WP7066JG47
    • 3-Thiomorpholinecarboxylic acid, 5-methyl-, 1-oxide, (1S,3R,5S)-
    • 3-Thiomorpholinecarboxylic acid, 5-methyl-, 1-oxide, (1S-(1alpha,3beta,5beta))-
    • RefChem:129349
    • 5-methyl-1-oxo-1$l^(4),4-thiomorpholine-3-carboxylic acid
    • DTXSID901054106
    • 5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid
    • Cycloallin
    • UNII-WP7066JG47
    • (1S,3R,5S)-5-methyl-1,4-thiazane-3-carboxylic acid 1-oxide
    • 3-Methyl-1,4-thiazane-5-carboxylic acid-1-oxide
    • SCHEMBL29458435
    • 3-carboxy-5-methyl-1,4-thiazane S-oxide
    • Q27292767
    • 3-THIOMORPHOLINECARBOXYLIC ACID, 5-METHYL-, 1-OXIDE, (1S-(1.ALPHA.,3.BETA.,5.BETA.))-
    • 455-41-4

  • Applications

    Cycloalliin (CAS 455-41-4) is a sulfur-containing cyclic compound related to Allium-derived flavor chemistry and is primarily considered as a potential intermediate and aroma precursor. In practical terms, it may be used as an intermediate in the synthesis of sulfur-containing flavor and fragrance compounds, enabling garlic-like notes through downstream transformations; it can also be evaluated as a fragrance ingredient or aroma precursor in perfumery and cosmetics, where it may contribute distinctive sulfurous notes under controlled formulations. In food processing and flavor applications, it may be explored as a precursor or additive for developing specific profiles, subject to regulatory constraints. In cleaning and household products, it could serve as a minor odorant component within fragrance systems to establish characteristic notes. In broader industrial manufacturing, it may function as a chemical intermediate toward other sulfur-containing specialty chemicals or polymers, depending on process routes and compliance. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.53
    methanol 4.63
    isopropanol 0.74
    water 123.69
    ethyl acetate 1.55
    n-propanol 0.87
    acetone 2.54
    n-butanol 0.67
    acetonitrile 0.78
    DMF 27.21
    toluene 0.56
    isobutanol 0.65
    1,4-dioxane 2.65
    methyl acetate 0.71
    THF 6.58
    2-butanone 0.79
    n-pentanol 0.74
    sec-butanol 0.55
    n-hexane 0.05
    ethylene glycol 24.01
    NMP 53.35
    cyclohexane 0.09
    DMSO 80.97
    n-butyl acetate 1.83
    n-octanol 1.34
    chloroform 1.13
    n-propyl acetate 0.85
    acetic acid 12.73
    dichloromethane 1.5
    cyclohexanone 5.91
    propylene glycol 8.05
    isopropyl acetate 1.32
    DMAc 27.63
    2-ethoxyethanol 10.41
    isopentanol 1.03
    n-heptane 0.16
    ethyl formate 3.57
    1,2-dichloroethane 1.34
    n-hexanol 2.63
    2-methoxyethanol 22.18
    isobutyl acetate 0.53
    tetrachloromethane 0.84
    n-pentyl acetate 1.37
    transcutol 11.09
    n-heptanol 2.33
    ethylbenzene 0.49
    MIBK 1.78
    2-propoxyethanol 16.76
    tert-butanol 1.93
    MTBE 0.3
    2-butoxyethanol 9.25
    propionic acid 3.9
    o-xylene 0.96
    formic acid 88.06
    diethyl ether 0.28
    m-xylene 1.22
    p-xylene 0.56
    chlorobenzene 0.83
    dimethyl carbonate 2.16
    n-octane 0.1
    formamide 48.87
    cyclopentanone 10.22
    2-pentanone 1.66
    anisole 1.25
    cyclopentyl methyl ether 2.36
    gamma-butyrolactone 16.3
    1-methoxy-2-propanol 12.09
    pyridine 2.27
    3-pentanone 0.95
    furfural 31.24
    n-dodecane 0.09
    diethylene glycol 40.62
    diisopropyl ether 0.28
    tert-amyl alcohol 1.36
    acetylacetone 6.88
    n-hexadecane 0.1
    acetophenone 3.39
    methyl propionate 1.77
    isopentyl acetate 1.96
    trichloroethylene 2.41
    n-nonanol 1.35
    cyclohexanol 1.42
    benzyl alcohol 3.19
    2-ethylhexanol 1.7
    isooctanol 1.79
    dipropyl ether 0.89
    1,2-dichlorobenzene 1.63
    ethyl lactate 3.84
    propylene carbonate 7.55
    n-methylformamide 14.2
    2-pentanol 0.53
    n-pentane 0.05
    1-propoxy-2-propanol 8.39
    1-methoxy-2-propyl acetate 5.35
    2-(2-methoxypropoxy) propanol 8.57
    mesitylene 1.08
    ε-caprolactone 6.29
    p-cymene 1.14
    epichlorohydrin 7.47
    1,1,1-trichloroethane 0.91
    2-aminoethanol 16.03
    morpholine-4-carbaldehyde 36.27
    sulfolane 45.51
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 1.9
    n-hexyl acetate 1.69
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 10.1
    sec-butyl acetate 0.63
    tert-butyl acetate 1.92
    decalin 0.11
    glycerin 42.74
    diglyme 15.55
    acrylic acid 7.43
    isopropyl myristate 0.87
    n-butyric acid 4.32
    acetyl acetate 2.54
    di(2-ethylhexyl) phthalate 2.65
    ethyl propionate 1.1
    nitromethane 14.22
    1,2-diethoxyethane 1.3
    benzonitrile 2.64
    trioctyl phosphate 2.14
    1-bromopropane 0.28
    gamma-valerolactone 24.86
    n-decanol 1.05
    triethyl phosphate 2.29
    4-methyl-2-pentanol 0.81
    propionitrile 0.51
    vinylene carbonate 7.56
    1,1,2-trichlorotrifluoroethane 26.17
    DMS 1.94
    cumene 0.59
    2-octanol 1.07
    2-hexanone 0.83
    octyl acetate 1.25
    limonene 1.16
    1,2-dimethoxyethane 7.7
    ethyl orthosilicate 1.83
    tributyl phosphate 1.88
    diacetone alcohol 7.59
    N,N-dimethylaniline 2.02
    acrylonitrile 1.59
    aniline 1.54
    1,3-propanediol 10.7
    bromobenzene 0.68
    dibromomethane 0.82
    1,1,2,2-tetrachloroethane 2.54
    2-methyl-cyclohexyl acetate 2.64
    tetrabutyl urea 3.63
    diisobutyl methanol 1.33
    2-phenylethanol 5.13
    styrene 0.4
    dioctyl adipate 1.76
    dimethyl sulfate 9.98
    ethyl butyrate 1.78
    methyl lactate 8.53
    butyl lactate 3.95
    diethyl carbonate 1.38
    propanediol butyl ether 8.01
    triethyl orthoformate 1.79
    p-tert-butyltoluene 1.09
    methyl 4-tert-butylbenzoate 6.49
    morpholine 3.03
    tert-butylamine 0.6
    n-dodecanol 0.8
    dimethoxymethane 8.19
    ethylene carbonate 4.86
    cyrene 18.31
    2-ethoxyethyl acetate 2.39
    2-ethylhexyl acetate 1.43
    1,2,4-trichlorobenzene 1.79
    4-methylpyridine 2.18
    dibutyl ether 0.47
    2,6-dimethyl-4-heptanol 1.33
    DEF 5.03
    dimethyl isosorbide 17.48
    tetrachloroethylene 3.13
    eugenol 9.15
    triacetin 3.39
    span 80 7.41
    1,4-butanediol 5.92
    1,1-dichloroethane 0.5
    2-methyl-1-pentanol 0.92
    methyl formate 12.09
    2-methyl-1-butanol 0.76
    n-decane 0.13
    butyronitrile 0.6
    3,7-dimethyl-1-octanol 1.42
    1-chlorooctane 0.44
    1-chlorotetradecane 0.23
    n-nonane 0.11
    undecane 0.11
    tert-butylcyclohexane 0.1
    cyclooctane 0.1
    cyclopentanol 2.76
    tetrahydropyran 0.66
    tert-amyl methyl ether 0.49
    2,5,8-trioxanonane 14.8
    1-hexene 0.12
    2-isopropoxyethanol 4.79
    2,2,2-trifluoroethanol 16.79
    methyl butyrate 1.71

    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