1,3-Dioxane-2-propanoic acid, 2-methyl-, ethyl ester

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  • Identifiers

    CAS number
    57197-36-1

    Molecular formula
    C10H18O4

    SMILES
    CCOC(=O)CCC1(OCCCO1)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 77.12%
    Sweet 61.19%
    Oily 41.57%
    Apple 41.28%
    Winey 37.6%
    Woody 37.01%
    Green 35.47%
    Tropical 33.4%
    Fatty 33.11%
    Fresh 31.18%

     

    Flavor
    Fruity 80.78%
    Pineapple 56.83%
    Sweet 52.61%
    Green 51.43%
    Fruit 50.54%
    Tropical 38.58%
    Apple 38.36%
    Berry 30.27%
    Apricot 30.1%
    Fatty 28.79%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.49 (neutral)

    Molecular weight
    202.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    242°C

    Flash point

    • 103.26 ˚C est.

  • Synonyms

    • 57197-36-1
    • 1,3-Dioxane-2-propanoic acid, 2-methyl-, ethyl ester
    • Ethyl levulinate propylene glycol acetal
    • Ethyl 4-oxopentanoate 1,3-propyleneketal
    • 2-Methyl-1,3-dioxane-2-propionic acid ethyl ester
    • SCHEMBL26680861
    • DB-324025
    • Ethyl 3-(2-methyl-1,3-dioxan-2-yl)propanoate #
    • 57197-36-1

  • Applications

    1,3-Dioxane-2-propanoic acid, 2-methyl-, ethyl ester (CAS number: 57197-36-1) is commonly used as a fragrance ingredient or fixative in perfumery and personal care formulations; it may serve as a processing aid or solvent in industrial manufacturing, including coatings and inks; it functions as an intermediate in organic synthesis for polymers and plastics and specialty chemicals; it can act as a plasticizer or formulation aid in certain formulations; and it may appear in household products such as cleaners as a fragrance or solvent component. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 306.82
    methanol 512.5
    isopropanol 191.75
    water 11.92
    ethyl acetate 463.59
    n-propanol 181.69
    acetone 643.5
    n-butanol 146.26
    acetonitrile 736.58
    DMF 1274.6
    toluene 185.16
    isobutanol 135.17
    1,4-dioxane 640.54
    methyl acetate 519.84
    THF 726.48
    2-butanone 420.71
    n-pentanol 101.5
    sec-butanol 155.14
    n-hexane 15.0
    ethylene glycol 114.72
    NMP 1327.7
    cyclohexane 23.14
    DMSO 1732.53
    n-butyl acetate 195.21
    n-octanol 44.99
    chloroform 1477.85
    n-propyl acetate 214.59
    acetic acid 1130.57
    dichloromethane 1605.83
    cyclohexanone 576.44
    propylene glycol 91.35
    isopropyl acetate 275.34
    DMAc 1603.47
    2-ethoxyethanol 372.8
    isopentanol 146.56
    n-heptane 6.52
    ethyl formate 370.83
    1,2-dichloroethane 824.24
    n-hexanol 64.22
    2-methoxyethanol 634.48
    isobutyl acetate 129.82
    tetrachloromethane 148.58
    n-pentyl acetate 102.18
    transcutol 1143.64
    n-heptanol 33.48
    ethylbenzene 102.41
    MIBK 162.41
    2-propoxyethanol 251.73
    tert-butanol 240.5
    MTBE 253.28
    2-butoxyethanol 133.33
    propionic acid 428.67
    o-xylene 151.18
    formic acid 711.02
    diethyl ether 235.61
    m-xylene 116.02
    p-xylene 154.82
    chlorobenzene 384.55
    dimethyl carbonate 290.6
    n-octane 3.25
    formamide 1137.95
    cyclopentanone 716.32
    2-pentanone 275.48
    anisole 351.34
    cyclopentyl methyl ether 310.85
    gamma-butyrolactone 1164.55
    1-methoxy-2-propanol 350.79
    pyridine 714.73
    3-pentanone 260.71
    furfural 1289.55
    n-dodecane 3.99
    diethylene glycol 263.94
    diisopropyl ether 65.59
    tert-amyl alcohol 217.66
    acetylacetone 590.01
    n-hexadecane 4.61
    acetophenone 389.38
    methyl propionate 377.08
    isopentyl acetate 191.36
    trichloroethylene 1705.71
    n-nonanol 44.22
    cyclohexanol 167.26
    benzyl alcohol 248.66
    2-ethylhexanol 51.77
    isooctanol 33.0
    dipropyl ether 71.05
    1,2-dichlorobenzene 442.4
    ethyl lactate 121.9
    propylene carbonate 588.72
    n-methylformamide 712.98
    2-pentanol 92.4
    n-pentane 12.81
    1-propoxy-2-propanol 138.53
    1-methoxy-2-propyl acetate 278.78
    2-(2-methoxypropoxy) propanol 241.82
    mesitylene 66.73
    ε-caprolactone 623.08
    p-cymene 52.35
    epichlorohydrin 1153.8
    1,1,1-trichloroethane 608.14
    2-aminoethanol 191.64
    morpholine-4-carbaldehyde 1243.02
    sulfolane 1294.36
    2,2,4-trimethylpentane 12.32
    2-methyltetrahydrofuran 505.67
    n-hexyl acetate 169.87
    isooctane 5.92
    2-(2-butoxyethoxy)ethanol 265.94
    sec-butyl acetate 155.38
    tert-butyl acetate 258.28
    decalin 21.13
    glycerin 214.78
    diglyme 652.93
    acrylic acid 486.48
    isopropyl myristate 68.96
    n-butyric acid 463.35
    acetyl acetate 576.42
    di(2-ethylhexyl) phthalate 91.95
    ethyl propionate 235.14
    nitromethane 2349.39
    1,2-diethoxyethane 251.48
    benzonitrile 389.56
    trioctyl phosphate 46.01
    1-bromopropane 266.28
    gamma-valerolactone 1225.57
    n-decanol 30.79
    triethyl phosphate 126.01
    4-methyl-2-pentanol 62.63
    propionitrile 348.25
    vinylene carbonate 648.07
    1,1,2-trichlorotrifluoroethane 915.35
    DMS 316.82
    cumene 72.7
    2-octanol 25.83
    2-hexanone 168.69
    octyl acetate 82.37
    limonene 69.11
    1,2-dimethoxyethane 655.69
    ethyl orthosilicate 110.21
    tributyl phosphate 86.33
    diacetone alcohol 253.85
    N,N-dimethylaniline 230.2
    acrylonitrile 549.13
    aniline 303.32
    1,3-propanediol 251.8
    bromobenzene 400.46
    dibromomethane 802.9
    1,1,2,2-tetrachloroethane 1172.88
    2-methyl-cyclohexyl acetate 146.11
    tetrabutyl urea 111.1
    diisobutyl methanol 36.12
    2-phenylethanol 148.2
    styrene 157.81
    dioctyl adipate 142.63
    dimethyl sulfate 637.58
    ethyl butyrate 161.78
    methyl lactate 219.86
    butyl lactate 103.37
    diethyl carbonate 158.43
    propanediol butyl ether 134.51
    triethyl orthoformate 126.23
    p-tert-butyltoluene 48.99
    methyl 4-tert-butylbenzoate 210.59
    morpholine 730.03
    tert-butylamine 144.15
    n-dodecanol 23.09
    dimethoxymethane 520.58
    ethylene carbonate 493.95
    cyrene 257.21
    2-ethoxyethyl acetate 229.87
    2-ethylhexyl acetate 159.74
    1,2,4-trichlorobenzene 544.95
    4-methylpyridine 706.24
    dibutyl ether 78.05
    2,6-dimethyl-4-heptanol 36.12
    DEF 530.98
    dimethyl isosorbide 426.8
    tetrachloroethylene 706.46
    eugenol 187.58
    triacetin 321.97
    span 80 154.81
    1,4-butanediol 97.27
    1,1-dichloroethane 619.2
    2-methyl-1-pentanol 114.98
    methyl formate 553.47
    2-methyl-1-butanol 142.4
    n-decane 6.48
    butyronitrile 256.29
    3,7-dimethyl-1-octanol 60.3
    1-chlorooctane 35.61
    1-chlorotetradecane 15.92
    n-nonane 5.49
    undecane 4.81
    tert-butylcyclohexane 16.24
    cyclooctane 7.95
    cyclopentanol 188.21
    tetrahydropyran 354.71
    tert-amyl methyl ether 194.64
    2,5,8-trioxanonane 485.91
    1-hexene 56.12
    2-isopropoxyethanol 208.07
    2,2,2-trifluoroethanol 504.66
    methyl butyrate 301.33

    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