Benzo-1,3-dioxole-5-methanol propanoate

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  • Identifiers

    CAS number
    6890-26-2

    Molecular formula
    C11H12O4

    SMILES
    CCC(=O)OCC1=CC2=C(C=C1)OCO2

    Safety labels

  • Odor profile

    Fragrance
    Fruity 76.71%
    Sweet 76.64%
    Floral 69.02%
    Powdery 44.7%
    Vanilla 42.29%
    Berry 38.34%
    Tropical 38.2%
    Cherry 37.71%
    Anisic 32.99%
    Spicy 32.57%

     

    Flavor
    Sweet 62.93%
    Bitter 54.1%
    Floral 50.07%
    Fruity 48.72%
    Balsam 40.65%
    Creamy 30.66%
    Herbal 30.44%
    Powdery 30.0%
    Flower 29.66%
    Strawberry 28.83%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.69 (neutral)

    Molecular weight
    208.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Flash point

    • 141.22 ˚C est.

  • Synonyms

    • 6890-26-2
    • Benzo-1,3-dioxole-5-methanol propanoate
    • NSC69083
    • EINECS 229-992-5
    • (2H-1,3-benzodioxol-5-yl)methyl propanoate
    • NCIOpen2_003328
    • SCHEMBL5167970
    • DTXSID30218979
    • FVRCUNZJSLRIKU-UHFFFAOYSA-N
    • NSC 69083
    • NSC-69083
    • 3,4-METHYLENEDIOXYBENZYL PROPIONATE
    • NS00036746
    • Q63392962
    • 6890-26-2

  • Applications

    Benzo-1,3-dioxole-5-methanol propanoate (CAS 6890-26-2) is used primarily as a fragrance ingredient and an organic synthesis intermediate in industry; practical applications include: serving as a fragrance component in perfumes and cosmetics; acting as a fragrance fixative in certain aroma formulations; potentially used as a flavor ingredient or aroma additive in food processing under permitted limits; employed as an intermediate in organic synthesis for various industrial applications; and used in household cleaning products to impart fragrance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 122.1
    methanol 201.37
    isopropanol 120.78
    water 5.02
    ethyl acetate 311.99
    n-propanol 84.22
    acetone 248.57
    n-butanol 86.29
    acetonitrile 431.71
    DMF 278.01
    toluene 52.87
    isobutanol 73.63
    1,4-dioxane 430.52
    methyl acetate 273.06
    THF 247.59
    2-butanone 174.65
    n-pentanol 94.11
    sec-butanol 110.26
    n-hexane 2.56
    ethylene glycol 84.55
    NMP 99.6
    cyclohexane 4.52
    DMSO 381.86
    n-butyl acetate 96.97
    n-octanol 38.31
    chloroform 354.96
    n-propyl acetate 160.83
    acetic acid 353.77
    dichloromethane 420.04
    cyclohexanone 141.53
    propylene glycol 67.02
    isopropyl acetate 153.06
    DMAc 358.54
    2-ethoxyethanol 429.52
    isopentanol 107.0
    n-heptane 3.12
    ethyl formate 170.11
    1,2-dichloroethane 218.38
    n-hexanol 55.66
    2-methoxyethanol 435.39
    isobutyl acetate 97.0
    tetrachloromethane 25.67
    n-pentyl acetate 54.77
    transcutol 662.11
    n-heptanol 33.64
    ethylbenzene 39.73
    MIBK 109.58
    2-propoxyethanol 186.39
    tert-butanol 253.5
    MTBE 140.38
    2-butoxyethanol 106.56
    propionic acid 136.94
    o-xylene 42.76
    formic acid 243.61
    diethyl ether 131.47
    m-xylene 36.79
    p-xylene 62.2
    chlorobenzene 84.08
    dimethyl carbonate 134.73
    n-octane 2.94
    formamide 510.75
    cyclopentanone 147.01
    2-pentanone 135.28
    anisole 155.4
    cyclopentyl methyl ether 85.29
    gamma-butyrolactone 212.68
    1-methoxy-2-propanol 287.11
    pyridine 224.88
    3-pentanone 100.88
    furfural 291.68
    n-dodecane 4.39
    diethylene glycol 251.51
    diisopropyl ether 37.06
    tert-amyl alcohol 177.55
    acetylacetone 271.46
    n-hexadecane 4.92
    acetophenone 155.37
    methyl propionate 177.63
    isopentyl acetate 94.65
    trichloroethylene 429.75
    n-nonanol 38.9
    cyclohexanol 73.92
    benzyl alcohol 139.82
    2-ethylhexanol 39.13
    isooctanol 33.89
    dipropyl ether 44.88
    1,2-dichlorobenzene 87.59
    ethyl lactate 89.22
    propylene carbonate 143.94
    n-methylformamide 207.22
    2-pentanol 78.92
    n-pentane 2.08
    1-propoxy-2-propanol 101.34
    1-methoxy-2-propyl acetate 134.21
    2-(2-methoxypropoxy) propanol 154.01
    mesitylene 24.56
    ε-caprolactone 143.63
    p-cymene 23.07
    epichlorohydrin 334.05
    1,1,1-trichloroethane 142.5
    2-aminoethanol 120.84
    morpholine-4-carbaldehyde 322.07
    sulfolane 177.63
    2,2,4-trimethylpentane 3.5
    2-methyltetrahydrofuran 148.08
    n-hexyl acetate 82.48
    isooctane 2.42
    2-(2-butoxyethoxy)ethanol 190.14
    sec-butyl acetate 114.07
    tert-butyl acetate 147.44
    decalin 5.47
    glycerin 150.83
    diglyme 373.16
    acrylic acid 144.67
    isopropyl myristate 42.43
    n-butyric acid 179.91
    acetyl acetate 221.28
    di(2-ethylhexyl) phthalate 48.07
    ethyl propionate 136.43
    nitromethane 746.59
    1,2-diethoxyethane 176.96
    benzonitrile 152.76
    trioctyl phosphate 30.21
    1-bromopropane 68.93
    gamma-valerolactone 272.26
    n-decanol 32.48
    triethyl phosphate 58.08
    4-methyl-2-pentanol 54.29
    propionitrile 178.53
    vinylene carbonate 169.06
    1,1,2-trichlorotrifluoroethane 234.09
    DMS 120.26
    cumene 31.54
    2-octanol 28.0
    2-hexanone 118.0
    octyl acetate 49.86
    limonene 25.97
    1,2-dimethoxyethane 510.92
    ethyl orthosilicate 52.96
    tributyl phosphate 43.86
    diacetone alcohol 180.62
    N,N-dimethylaniline 91.83
    acrylonitrile 267.4
    aniline 98.88
    1,3-propanediol 184.69
    bromobenzene 81.19
    dibromomethane 185.63
    1,1,2,2-tetrachloroethane 262.94
    2-methyl-cyclohexyl acetate 69.62
    tetrabutyl urea 56.7
    diisobutyl methanol 30.85
    2-phenylethanol 88.71
    styrene 54.78
    dioctyl adipate 65.95
    dimethyl sulfate 170.66
    ethyl butyrate 95.88
    methyl lactate 108.86
    butyl lactate 53.59
    diethyl carbonate 88.52
    propanediol butyl ether 91.54
    triethyl orthoformate 71.57
    p-tert-butyltoluene 21.73
    methyl 4-tert-butylbenzoate 94.72
    morpholine 355.12
    tert-butylamine 92.36
    n-dodecanol 28.11
    dimethoxymethane 320.74
    ethylene carbonate 139.34
    cyrene 124.66
    2-ethoxyethyl acetate 120.97
    2-ethylhexyl acetate 68.67
    1,2,4-trichlorobenzene 102.5
    4-methylpyridine 178.52
    dibutyl ether 55.87
    2,6-dimethyl-4-heptanol 30.85
    DEF 164.75
    dimethyl isosorbide 185.37
    tetrachloroethylene 162.96
    eugenol 113.1
    triacetin 129.6
    span 80 84.71
    1,4-butanediol 115.39
    1,1-dichloroethane 173.8
    2-methyl-1-pentanol 101.6
    methyl formate 200.3
    2-methyl-1-butanol 88.42
    n-decane 5.76
    butyronitrile 144.0
    3,7-dimethyl-1-octanol 50.3
    1-chlorooctane 22.93
    1-chlorotetradecane 13.7
    n-nonane 4.61
    undecane 4.9
    tert-butylcyclohexane 5.04
    cyclooctane 2.25
    cyclopentanol 63.16
    tetrahydropyran 154.99
    tert-amyl methyl ether 97.23
    2,5,8-trioxanonane 284.6
    1-hexene 17.7
    2-isopropoxyethanol 248.73
    2,2,2-trifluoroethanol 187.29
    methyl butyrate 168.93

    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