Butanoic acid, 1,3-benzodioxol-5-ylmethyl ester

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  • Identifiers

    CAS number
    6890-27-3

    Molecular formula
    C12H14O4

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 80.62%
    Sweet 71.59%
    Floral 67.42%
    Berry 41.99%
    Tropical 38.92%
    Powdery 38.62%
    Vanilla 36.65%
    Cherry 32.6%
    Balsamic 32.12%
    Spicy 31.55%

     

    Flavor
    Fruity 52.49%
    Bitter 48.32%
    Sweet 48.32%
    Floral 37.7%
    Balsam 36.76%
    Creamy 30.97%
    Strawberry 28.28%
    Grape 28.04%
    Apricot 27.28%
    Oily 26.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.2 (neutral)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    301°C

    Flash point

    • 145.86 ˚C est.

  • Synonyms

    • 6890-27-3
    • Butanoic acid, 1,3-benzodioxol-5-ylmethyl ester
    • EINECS 229-993-0
    • AI3-05705
    • (2H-1,3-benzodioxol-5-yl)methyl butanoate
    • NCIOpen2_003408
    • SCHEMBL8754823
    • DTXSID80988599
    • JGTACHFOYJUNQJ-UHFFFAOYSA-N
    • NSC69100
    • NSC 69100
    • NSC-69100
    • AKOS017010258
    • Z19700335
    • 6890-27-3

  • Applications

    Chemical name: Butanoic acid, 1,3-benzodioxol-5-ylmethyl ester; CAS 6890-27-3. This ester is primarily used as a fragrance intermediate and odorant in perfumery, contributing to aromatic notes and serving as a building block for more complex aroma compounds; it is also employed as a fragrance ingredient in cosmetics and personal care products and as a scent additive in household cleaning and air‑freshening products. In flavor chemistry, it may be evaluated as a minor aroma precursor or flavor cue. In industrial manufacturing, it is typically handled as an intermediate in fragrance and specialty chemical syntheses.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 155.44
    methanol 257.84
    isopropanol 127.72
    water 1.05
    ethyl acetate 239.58
    n-propanol 107.54
    acetone 257.7
    n-butanol 102.41
    acetonitrile 322.0
    DMF 280.5
    toluene 38.99
    isobutanol 82.57
    1,4-dioxane 368.33
    methyl acetate 234.6
    THF 248.9
    2-butanone 168.71
    n-pentanol 104.7
    sec-butanol 117.41
    n-hexane 1.75
    ethylene glycol 79.86
    NMP 108.8
    cyclohexane 3.18
    DMSO 373.72
    n-butyl acetate 107.63
    n-octanol 42.31
    chloroform 455.07
    n-propyl acetate 152.77
    acetic acid 366.37
    dichloromethane 477.92
    cyclohexanone 156.69
    propylene glycol 83.82
    isopropyl acetate 135.08
    DMAc 307.05
    2-ethoxyethanol 381.34
    isopentanol 112.97
    n-heptane 1.97
    ethyl formate 145.72
    1,2-dichloroethane 249.85
    n-hexanol 67.81
    2-methoxyethanol 457.14
    isobutyl acetate 103.38
    tetrachloromethane 23.66
    n-pentyl acetate 63.04
    transcutol 754.52
    n-heptanol 37.71
    ethylbenzene 32.36
    MIBK 108.63
    2-propoxyethanol 210.87
    tert-butanol 221.73
    MTBE 115.61
    2-butoxyethanol 115.43
    propionic acid 139.71
    o-xylene 32.43
    formic acid 199.42
    diethyl ether 110.56
    m-xylene 31.78
    p-xylene 50.15
    chlorobenzene 89.04
    dimethyl carbonate 109.56
    n-octane 2.32
    formamide 371.04
    cyclopentanone 163.18
    2-pentanone 127.48
    anisole 128.64
    cyclopentyl methyl ether 76.05
    gamma-butyrolactone 216.34
    1-methoxy-2-propanol 311.69
    pyridine 194.33
    3-pentanone 89.24
    furfural 275.56
    n-dodecane 4.25
    diethylene glycol 285.83
    diisopropyl ether 28.99
    tert-amyl alcohol 157.15
    acetylacetone 255.46
    n-hexadecane 4.73
    acetophenone 135.39
    methyl propionate 149.93
    isopentyl acetate 108.71
    trichloroethylene 466.49
    n-nonanol 41.84
    cyclohexanol 74.91
    benzyl alcohol 126.44
    2-ethylhexanol 42.03
    isooctanol 37.86
    dipropyl ether 37.89
    1,2-dichlorobenzene 102.56
    ethyl lactate 96.6
    propylene carbonate 152.61
    n-methylformamide 181.43
    2-pentanol 78.52
    n-pentane 1.45
    1-propoxy-2-propanol 122.94
    1-methoxy-2-propyl acetate 144.56
    2-(2-methoxypropoxy) propanol 165.56
    mesitylene 21.65
    ε-caprolactone 163.9
    p-cymene 22.88
    epichlorohydrin 332.9
    1,1,1-trichloroethane 161.53
    2-aminoethanol 130.08
    morpholine-4-carbaldehyde 295.14
    sulfolane 196.5
    2,2,4-trimethylpentane 3.2
    2-methyltetrahydrofuran 141.44
    n-hexyl acetate 92.77
    isooctane 2.44
    2-(2-butoxyethoxy)ethanol 209.68
    sec-butyl acetate 106.03
    tert-butyl acetate 136.33
    decalin 4.76
    glycerin 167.93
    diglyme 362.08
    acrylic acid 142.25
    isopropyl myristate 46.37
    n-butyric acid 188.42
    acetyl acetate 182.49
    di(2-ethylhexyl) phthalate 55.6
    ethyl propionate 118.92
    nitromethane 625.51
    1,2-diethoxyethane 175.09
    benzonitrile 138.07
    trioctyl phosphate 35.13
    1-bromopropane 83.34
    gamma-valerolactone 281.35
    n-decanol 34.76
    triethyl phosphate 57.0
    4-methyl-2-pentanol 58.25
    propionitrile 154.03
    vinylene carbonate 173.42
    1,1,2-trichlorotrifluoroethane 249.88
    DMS 126.39
    cumene 27.55
    2-octanol 30.25
    2-hexanone 120.04
    octyl acetate 56.22
    limonene 26.14
    1,2-dimethoxyethane 425.04
    ethyl orthosilicate 52.32
    tributyl phosphate 50.3
    diacetone alcohol 177.56
    N,N-dimethylaniline 75.9
    acrylonitrile 230.2
    aniline 84.18
    1,3-propanediol 207.52
    bromobenzene 89.11
    dibromomethane 221.75
    1,1,2,2-tetrachloroethane 314.58
    2-methyl-cyclohexyl acetate 75.86
    tetrabutyl urea 62.64
    diisobutyl methanol 32.63
    2-phenylethanol 94.12
    styrene 46.03
    dioctyl adipate 73.26
    dimethyl sulfate 150.95
    ethyl butyrate 86.26
    methyl lactate 112.74
    butyl lactate 64.91
    diethyl carbonate 82.53
    propanediol butyl ether 113.3
    triethyl orthoformate 68.41
    p-tert-butyltoluene 21.0
    methyl 4-tert-butylbenzoate 97.25
    morpholine 345.9
    tert-butylamine 82.38
    n-dodecanol 29.88
    dimethoxymethane 284.36
    ethylene carbonate 143.95
    cyrene 132.92
    2-ethoxyethyl acetate 129.62
    2-ethylhexyl acetate 75.7
    1,2,4-trichlorobenzene 112.65
    4-methylpyridine 153.4
    dibutyl ether 54.69
    2,6-dimethyl-4-heptanol 32.63
    DEF 148.93
    dimethyl isosorbide 197.87
    tetrachloroethylene 182.42
    eugenol 119.65
    triacetin 131.6
    span 80 100.11
    1,4-butanediol 117.72
    1,1-dichloroethane 204.32
    2-methyl-1-pentanol 108.04
    methyl formate 167.25
    2-methyl-1-butanol 91.14
    n-decane 5.24
    butyronitrile 130.73
    3,7-dimethyl-1-octanol 53.93
    1-chlorooctane 25.75
    1-chlorotetradecane 15.37
    n-nonane 4.05
    undecane 4.63
    tert-butylcyclohexane 4.38
    cyclooctane 1.51
    cyclopentanol 67.13
    tetrahydropyran 145.25
    tert-amyl methyl ether 81.8
    2,5,8-trioxanonane 291.34
    1-hexene 14.94
    2-isopropoxyethanol 236.24
    2,2,2-trifluoroethanol 157.47
    methyl butyrate 154.7

    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