1,3-Benzodioxol-5-ylmethyl isovalerate

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  • Identifiers

    CAS number
    84604-42-2

    Molecular formula
    C13H16O4

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.2%
    Sweet 67.91%
    Floral 46.73%
    Berry 42.61%
    Herbal 37.9%
    Balsamic 35.77%
    Spicy 30.63%
    Plum 28.93%
    Powdery 28.88%
    Tropical 28.86%

     

    Flavor
    Bitter 56.65%
    Fruity 42.02%
    Sweet 38.47%
    Herbal 30.36%
    Floral 28.38%
    Balsam 24.81%
    Grape 22.94%
    Aniseed 22.86%
    Tarragon 22.41%
    Parsley 22.12%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.72 (neutral)

    Molecular weight
    236.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    306°C

    Flash point

    • 145.5 ˚C est.

  • Synonyms

    • 1,3-Benzodioxol-5-ylmethyl isovalerate
    • 84604-42-2
    • NSC-44520
    • 1,3-benzodioxol-5-ylmethyl 3-methylbutanoate
    • NSC44520
    • EINECS 283-322-6
    • S9DUF9JXW8
    • (2H-1,3-benzodioxol-5-yl)methyl 3-methylbutanoate
    • DTXSID50233583
    • HETOAXKLYRCONC-UHFFFAOYSA-N
    • NSC 44520
    • NS00038568
    • Butanoic acid, 3-methyl-, 1,3-benzodioxol-5-ylmethyl ester
    • 84604-42-2

  • Applications

    1,3-Benzodioxol-5-ylmethyl isovalerate, CAS number: 84604-42-2, is primarily used in perfumery as an odorant and as a fragrance synthesis intermediate, aiding the creation and shaping of scent notes in fragrance formulations. In cosmetics and personal care, it is employed as a fragrance ingredient to contribute distinct aroma characteristics. In household products such as cleaners and air fresheners, it provides a recognizable and relatively long-lasting fragrance. In industrial manufacturing, it is commonly used as an intermediate to synthesize other fragrance compounds. It may also function as a mild fixative in some formulations to extend fragrance longevity.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 269.85
    methanol 360.76
    isopropanol 197.74
    water 0.92
    ethyl acetate 214.74
    n-propanol 169.97
    acetone 342.39
    n-butanol 136.18
    acetonitrile 306.51
    DMF 385.29
    toluene 26.96
    isobutanol 120.3
    1,4-dioxane 312.17
    methyl acetate 229.77
    THF 316.31
    2-butanone 193.52
    n-pentanol 117.72
    sec-butanol 153.22
    n-hexane 1.81
    ethylene glycol 101.75
    NMP 169.88
    cyclohexane 2.6
    DMSO 371.38
    n-butyl acetate 111.94
    n-octanol 56.68
    chloroform 553.04
    n-propyl acetate 138.63
    acetic acid 509.53
    dichloromethane 457.43
    cyclohexanone 182.18
    propylene glycol 145.6
    isopropyl acetate 130.13
    DMAc 341.22
    2-ethoxyethanol 346.87
    isopentanol 130.84
    n-heptane 1.7
    ethyl formate 151.87
    1,2-dichloroethane 256.78
    n-hexanol 93.56
    2-methoxyethanol 532.61
    isobutyl acetate 103.27
    tetrachloromethane 25.77
    n-pentyl acetate 68.48
    transcutol 735.95
    n-heptanol 48.64
    ethylbenzene 24.6
    MIBK 115.06
    2-propoxyethanol 260.36
    tert-butanol 249.11
    MTBE 110.8
    2-butoxyethanol 134.31
    propionic acid 184.73
    o-xylene 24.75
    formic acid 225.42
    diethyl ether 100.96
    m-xylene 27.88
    p-xylene 41.33
    chlorobenzene 93.3
    dimethyl carbonate 96.63
    n-octane 2.09
    formamide 343.18
    cyclopentanone 210.11
    2-pentanone 142.24
    anisole 109.71
    cyclopentyl methyl ether 90.74
    gamma-butyrolactone 259.74
    1-methoxy-2-propanol 364.73
    pyridine 165.64
    3-pentanone 91.3
    furfural 273.86
    n-dodecane 3.78
    diethylene glycol 330.06
    diisopropyl ether 26.18
    tert-amyl alcohol 168.01
    acetylacetone 235.25
    n-hexadecane 4.25
    acetophenone 121.07
    methyl propionate 150.6
    isopentyl acetate 115.3
    trichloroethylene 526.21
    n-nonanol 51.14
    cyclohexanol 90.0
    benzyl alcohol 115.36
    2-ethylhexanol 48.59
    isooctanol 44.62
    dipropyl ether 37.15
    1,2-dichlorobenzene 102.08
    ethyl lactate 104.11
    propylene carbonate 181.47
    n-methylformamide 224.79
    2-pentanol 95.61
    n-pentane 1.41
    1-propoxy-2-propanol 152.42
    1-methoxy-2-propyl acetate 155.92
    2-(2-methoxypropoxy) propanol 170.08
    mesitylene 18.29
    ε-caprolactone 179.97
    p-cymene 22.3
    epichlorohydrin 387.79
    1,1,1-trichloroethane 183.92
    2-aminoethanol 174.16
    morpholine-4-carbaldehyde 289.39
    sulfolane 247.07
    2,2,4-trimethylpentane 2.94
    2-methyltetrahydrofuran 177.75
    n-hexyl acetate 107.91
    isooctane 2.48
    2-(2-butoxyethoxy)ethanol 227.2
    sec-butyl acetate 95.47
    tert-butyl acetate 132.18
    decalin 3.82
    glycerin 228.79
    diglyme 352.26
    acrylic acid 178.61
    isopropyl myristate 48.35
    n-butyric acid 238.59
    acetyl acetate 155.63
    di(2-ethylhexyl) phthalate 60.72
    ethyl propionate 106.73
    nitromethane 691.05
    1,2-diethoxyethane 159.38
    benzonitrile 131.1
    trioctyl phosphate 41.41
    1-bromopropane 88.2
    gamma-valerolactone 324.87
    n-decanol 40.73
    triethyl phosphate 54.05
    4-methyl-2-pentanol 68.69
    propionitrile 152.91
    vinylene carbonate 189.5
    1,1,2-trichlorotrifluoroethane 304.51
    DMS 124.37
    cumene 23.08
    2-octanol 38.0
    2-hexanone 121.96
    octyl acetate 62.28
    limonene 24.95
    1,2-dimethoxyethane 365.35
    ethyl orthosilicate 49.49
    tributyl phosphate 57.44
    diacetone alcohol 189.71
    N,N-dimethylaniline 63.79
    acrylonitrile 219.46
    aniline 76.28
    1,3-propanediol 264.64
    bromobenzene 84.96
    dibromomethane 243.85
    1,1,2,2-tetrachloroethane 386.19
    2-methyl-cyclohexyl acetate 79.44
    tetrabutyl urea 66.31
    diisobutyl methanol 34.21
    2-phenylethanol 105.96
    styrene 32.7
    dioctyl adipate 79.45
    dimethyl sulfate 139.34
    ethyl butyrate 79.15
    methyl lactate 131.91
    butyl lactate 82.86
    diethyl carbonate 71.66
    propanediol butyl ether 158.23
    triethyl orthoformate 64.48
    p-tert-butyltoluene 20.71
    methyl 4-tert-butylbenzoate 98.24
    morpholine 357.97
    tert-butylamine 88.08
    n-dodecanol 33.21
    dimethoxymethane 261.58
    ethylene carbonate 151.06
    cyrene 143.27
    2-ethoxyethyl acetate 131.43
    2-ethylhexyl acetate 80.05
    1,2,4-trichlorobenzene 117.88
    4-methylpyridine 148.41
    dibutyl ether 51.21
    2,6-dimethyl-4-heptanol 34.21
    DEF 134.82
    dimethyl isosorbide 212.06
    tetrachloroethylene 196.66
    eugenol 122.55
    triacetin 140.73
    span 80 115.38
    1,4-butanediol 126.46
    1,1-dichloroethane 257.49
    2-methyl-1-pentanol 108.58
    methyl formate 196.6
    2-methyl-1-butanol 106.54
    n-decane 5.04
    butyronitrile 138.01
    3,7-dimethyl-1-octanol 65.42
    1-chlorooctane 29.26
    1-chlorotetradecane 14.48
    n-nonane 4.13
    undecane 4.27
    tert-butylcyclohexane 3.8
    cyclooctane 1.09
    cyclopentanol 99.62
    tetrahydropyran 156.87
    tert-amyl methyl ether 74.66
    2,5,8-trioxanonane 273.34
    1-hexene 14.9
    2-isopropoxyethanol 221.85
    2,2,2-trifluoroethanol 189.66
    methyl butyrate 139.74

    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