2,4,4-Trimethyl-1,3-oxathiane

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  • Identifiers

    CAS number
    72472-02-7

    Molecular formula
    C7H14OS

    SMILES
    CC1OCCC(S1)(C)C

  • Odor profile

    Fragrance
    Green 77.89%
    Sulfurous 76.81%
    Herbal 74.58%
    Tropical 74.33%
    Woody 63.88%
    Fruity 53.39%
    Spicy 48.44%
    Mint 46.51%
    Black currant 46.14%
    Grapefruit 43.38%

     

    Flavor
    Green 85.51%
    Earthy 57.55%
    Vegetable 54.77%
    Sulfurous 43.46%
    Tropical 32.22%
    Raw 31.82%
    Potato 30.26%
    Burnt 29.99%
    Roasted 28.4%
    Tomato 26.05%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    6.2 (neutral)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    173°C

    Flash point

    • 52.95 ˚C est.

  • Synonyms

    • 2,4,4-TRIMETHYL-1,3-OXATHIANE
    • 72472-02-7
    • DTXSID70594926
    • BGA72FWA72
    • SCHEMBL6360917
    • DTXCID60545689
    • 1,3-Oxathiane, 2,4,4-trimethyl-
    • NS00125109

  • Applications

    Chemical name: 2,4,4-Trimethyl-1,3-oxathiane; CAS 72472-02-7. 2,4,4-Trimethyl-1,3-oxathiane is primarily used as an odorant/fragrance ingredient in perfumery and cosmetic formulations, contributing a sulfur- and ether-containing note in a range of products. It may also be used in household products such as air fresheners and cleaners to provide or enhance fragrance. In industrial manufacturing it can serve as an intermediate in the synthesis of other aroma compounds or specialty chemicals. The compound may be evaluated for use in coatings, inks, and other formulation areas where a specific odor profile is desired, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 868.31
    methanol 732.5
    isopropanol 612.46
    water 9.12
    ethyl acetate 812.46
    n-propanol 681.61
    acetone 738.99
    n-butanol 607.79
    acetonitrile 665.33
    DMF 526.04
    toluene 485.98
    isobutanol 455.68
    1,4-dioxane 1373.97
    methyl acetate 710.7
    THF 1416.33
    2-butanone 672.27
    n-pentanol 316.16
    sec-butanol 520.17
    n-hexane 87.0
    ethylene glycol 200.4
    NMP 703.53
    cyclohexane 264.3
    DMSO 465.37
    n-butyl acetate 696.8
    n-octanol 357.64
    chloroform 2111.18
    n-propyl acetate 365.37
    acetic acid 956.34
    dichloromethane 1380.96
    cyclohexanone 1013.78
    propylene glycol 305.46
    isopropyl acetate 463.19
    DMAc 496.63
    2-ethoxyethanol 506.18
    isopentanol 414.77
    n-heptane 152.49
    ethyl formate 465.73
    1,2-dichloroethane 710.13
    n-hexanol 741.56
    2-methoxyethanol 820.5
    isobutyl acetate 271.41
    tetrachloromethane 489.25
    n-pentyl acetate 412.81
    transcutol 1798.6
    n-heptanol 340.84
    ethylbenzene 163.11
    MIBK 325.75
    2-propoxyethanol 939.84
    tert-butanol 631.4
    MTBE 571.14
    2-butoxyethanol 507.16
    propionic acid 661.09
    o-xylene 284.11
    formic acid 307.22
    diethyl ether 703.67
    m-xylene 317.36
    p-xylene 228.76
    chlorobenzene 596.03
    dimethyl carbonate 223.58
    n-octane 55.82
    formamide 291.55
    cyclopentanone 935.87
    2-pentanone 542.74
    anisole 358.69
    cyclopentyl methyl ether 758.67
    gamma-butyrolactone 1110.44
    1-methoxy-2-propanol 642.65
    pyridine 804.14
    3-pentanone 464.33
    furfural 932.57
    n-dodecane 47.65
    diethylene glycol 657.8
    diisopropyl ether 255.8
    tert-amyl alcohol 507.68
    acetylacetone 580.14
    n-hexadecane 54.95
    acetophenone 303.92
    methyl propionate 534.7
    isopentyl acetate 543.34
    trichloroethylene 1419.83
    n-nonanol 308.36
    cyclohexanol 693.31
    benzyl alcohol 278.25
    2-ethylhexanol 410.33
    isooctanol 245.45
    dipropyl ether 502.77
    1,2-dichlorobenzene 506.6
    ethyl lactate 203.84
    propylene carbonate 693.03
    n-methylformamide 426.75
    2-pentanol 416.91
    n-pentane 132.09
    1-propoxy-2-propanol 739.76
    1-methoxy-2-propyl acetate 677.72
    2-(2-methoxypropoxy) propanol 440.95
    mesitylene 202.67
    ε-caprolactone 917.11
    p-cymene 203.04
    epichlorohydrin 997.87
    1,1,1-trichloroethane 1080.9
    2-aminoethanol 389.3
    morpholine-4-carbaldehyde 876.82
    sulfolane 889.96
    2,2,4-trimethylpentane 69.26
    2-methyltetrahydrofuran 1149.21
    n-hexyl acetate 597.35
    isooctane 55.5
    2-(2-butoxyethoxy)ethanol 630.52
    sec-butyl acetate 276.59
    tert-butyl acetate 497.22
    decalin 87.22
    glycerin 381.85
    diglyme 1018.15
    acrylic acid 528.5
    isopropyl myristate 240.62
    n-butyric acid 764.49
    acetyl acetate 592.38
    di(2-ethylhexyl) phthalate 204.64
    ethyl propionate 311.75
    nitromethane 963.14
    1,2-diethoxyethane 705.94
    benzonitrile 462.73
    trioctyl phosphate 161.86
    1-bromopropane 539.66
    gamma-valerolactone 1254.03
    n-decanol 228.01
    triethyl phosphate 207.31
    4-methyl-2-pentanol 231.19
    propionitrile 513.26
    vinylene carbonate 659.78
    1,1,2-trichlorotrifluoroethane 775.83
    DMS 383.0
    cumene 127.44
    2-octanol 228.52
    2-hexanone 348.05
    octyl acetate 310.09
    limonene 336.35
    1,2-dimethoxyethane 629.4
    ethyl orthosilicate 213.64
    tributyl phosphate 210.01
    diacetone alcohol 473.3
    N,N-dimethylaniline 220.0
    acrylonitrile 514.4
    aniline 520.2
    1,3-propanediol 509.49
    bromobenzene 614.86
    dibromomethane 988.4
    1,1,2,2-tetrachloroethane 1127.85
    2-methyl-cyclohexyl acetate 345.99
    tetrabutyl urea 230.91
    diisobutyl methanol 224.52
    2-phenylethanol 426.14
    styrene 201.09
    dioctyl adipate 293.58
    dimethyl sulfate 271.8
    ethyl butyrate 427.68
    methyl lactate 286.51
    butyl lactate 319.31
    diethyl carbonate 295.3
    propanediol butyl ether 469.63
    triethyl orthoformate 341.32
    p-tert-butyltoluene 214.13
    methyl 4-tert-butylbenzoate 360.45
    morpholine 1319.51
    tert-butylamine 436.54
    n-dodecanol 172.83
    dimethoxymethane 507.4
    ethylene carbonate 605.71
    cyrene 324.3
    2-ethoxyethyl acetate 567.52
    2-ethylhexyl acetate 466.22
    1,2,4-trichlorobenzene 618.88
    4-methylpyridine 735.05
    dibutyl ether 393.74
    2,6-dimethyl-4-heptanol 224.52
    DEF 505.13
    dimethyl isosorbide 674.9
    tetrachloroethylene 813.34
    eugenol 310.59
    triacetin 510.62
    span 80 436.95
    1,4-butanediol 190.42
    1,1-dichloroethane 917.67
    2-methyl-1-pentanol 249.27
    methyl formate 363.42
    2-methyl-1-butanol 430.01
    n-decane 83.91
    butyronitrile 561.1
    3,7-dimethyl-1-octanol 326.85
    1-chlorooctane 257.67
    1-chlorotetradecane 110.51
    n-nonane 84.68
    undecane 61.22
    tert-butylcyclohexane 80.99
    cyclooctane 103.33
    cyclopentanol 603.99
    tetrahydropyran 1232.57
    tert-amyl methyl ether 440.21
    2,5,8-trioxanonane 678.67
    1-hexene 217.42
    2-isopropoxyethanol 386.61
    2,2,2-trifluoroethanol 391.54
    methyl butyrate 353.59

    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