1,3-Benzodioxol-5-ylmethyl 2-methylbutyrate

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  • Identifiers

    CAS number
    84604-43-3

    Molecular formula
    C13H16O4

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 88.08%
    Sweet 61.42%
    Berry 49.9%
    Floral 49.45%
    Tropical 42.9%
    Powdery 31.36%
    Plum 30.34%
    Strawberry 30.22%
    Apricot 27.19%
    Vanilla 27.11%

     

    Flavor
    Fruity 42.56%
    Bitter 40.82%
    Oily 24.48%
    Floral 24.46%
    Aniseed 22.71%
    Waxy 22.6%
    Sweet 22.45%
    Parsley 22.39%
    Balsam 22.34%
    Tarragon 22.33%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.31 (neutral)

    Molecular weight
    236.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point

    • 147.92 ˚C est.

  • Synonyms

    • 1,3-Benzodioxol-5-ylmethyl 2-methylbutyrate
    • 84604-43-3
    • EINECS 283-323-1
    • (2H-1,3-Benzodioxol-5-yl)methyl 2-methylbutanoate
    • BDQVWTJEMUNXSJ-UHFFFAOYSA-N
    • DTXSID901004882
    • NS00062250
    • 84604-43-3

  • Applications

    1,3-Benzodioxol-5-ylmethyl 2-methylbutyrate (CAS 84604-43-3) is used primarily as an aroma-related intermediate in fragrance and flavor chemistries, often serving as a fragrance ingredient or precursor in perfumery and flavor applications. It is also evaluated for use in cosmetics/personal care formulations as a scent component, and in household products such as cleaners and air fresheners to impart characteristic notes. In industrial manufacturing, it can function as an intermediate for the synthesis of aroma compounds and building blocks for specialty polymers/plastics. Additionally, it may be considered as a processing aid or carrier in coatings, inks, and adhesives where fragrance release or scent branding is desired. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 394.37
    methanol 631.19
    isopropanol 321.89
    water 1.97
    ethyl acetate 778.06
    n-propanol 273.05
    acetone 367.87
    n-butanol 271.97
    acetonitrile 643.76
    DMF 279.29
    toluene 105.0
    isobutanol 204.03
    1,4-dioxane 864.45
    methyl acetate 538.87
    THF 468.21
    2-butanone 323.25
    n-pentanol 236.21
    sec-butanol 282.47
    n-hexane 4.08
    ethylene glycol 103.54
    NMP 81.28
    cyclohexane 9.14
    DMSO 291.92
    n-butyl acetate 193.05
    n-octanol 60.55
    chloroform 883.54
    n-propyl acetate 304.45
    acetic acid 604.34
    dichloromethane 812.25
    cyclohexanone 250.88
    propylene glycol 123.4
    isopropyl acetate 343.83
    DMAc 323.18
    2-ethoxyethanol 763.2
    isopentanol 275.12
    n-heptane 3.62
    ethyl formate 307.06
    1,2-dichloroethane 408.49
    n-hexanol 127.24
    2-methoxyethanol 901.31
    isobutyl acetate 192.32
    tetrachloromethane 58.36
    n-pentyl acetate 115.98
    transcutol 1299.04
    n-heptanol 65.19
    ethylbenzene 64.75
    MIBK 199.76
    2-propoxyethanol 358.93
    tert-butanol 475.13
    MTBE 287.35
    2-butoxyethanol 195.93
    propionic acid 261.09
    o-xylene 68.48
    formic acid 323.23
    diethyl ether 372.86
    m-xylene 71.35
    p-xylene 95.87
    chlorobenzene 153.01
    dimethyl carbonate 195.16
    n-octane 3.86
    formamide 643.84
    cyclopentanone 201.81
    2-pentanone 286.61
    anisole 219.61
    cyclopentyl methyl ether 155.63
    gamma-butyrolactone 294.54
    1-methoxy-2-propanol 579.26
    pyridine 394.57
    3-pentanone 190.81
    furfural 376.19
    n-dodecane 5.28
    diethylene glycol 411.45
    diisopropyl ether 75.65
    tert-amyl alcohol 360.92
    acetylacetone 428.57
    n-hexadecane 5.95
    acetophenone 210.41
    methyl propionate 353.93
    isopentyl acetate 196.46
    trichloroethylene 786.57
    n-nonanol 61.57
    cyclohexanol 168.24
    benzyl alcohol 224.32
    2-ethylhexanol 68.3
    isooctanol 63.41
    dipropyl ether 65.24
    1,2-dichlorobenzene 154.18
    ethyl lactate 135.67
    propylene carbonate 220.22
    n-methylformamide 277.53
    2-pentanol 210.78
    n-pentane 4.62
    1-propoxy-2-propanol 190.4
    1-methoxy-2-propyl acetate 243.83
    2-(2-methoxypropoxy) propanol 225.82
    mesitylene 43.5
    ε-caprolactone 279.84
    p-cymene 34.73
    epichlorohydrin 542.14
    1,1,1-trichloroethane 308.85
    2-aminoethanol 220.83
    morpholine-4-carbaldehyde 403.04
    sulfolane 192.63
    2,2,4-trimethylpentane 6.94
    2-methyltetrahydrofuran 287.36
    n-hexyl acetate 153.39
    isooctane 5.38
    2-(2-butoxyethoxy)ethanol 326.72
    sec-butyl acetate 221.2
    tert-butyl acetate 298.29
    decalin 8.65
    glycerin 197.2
    diglyme 590.53
    acrylic acid 217.74
    isopropyl myristate 65.15
    n-butyric acid 414.71
    acetyl acetate 414.72
    di(2-ethylhexyl) phthalate 71.73
    ethyl propionate 234.72
    nitromethane 953.37
    1,2-diethoxyethane 342.27
    benzonitrile 229.17
    trioctyl phosphate 45.59
    1-bromopropane 153.8
    gamma-valerolactone 420.3
    n-decanol 48.41
    triethyl phosphate 78.34
    4-methyl-2-pentanol 137.2
    propionitrile 302.38
    vinylene carbonate 256.34
    1,1,2-trichlorotrifluoroethane 347.57
    DMS 190.15
    cumene 47.33
    2-octanol 49.73
    2-hexanone 206.26
    octyl acetate 79.56
    limonene 38.53
    1,2-dimethoxyethane 755.11
    ethyl orthosilicate 76.77
    tributyl phosphate 65.81
    diacetone alcohol 316.57
    N,N-dimethylaniline 110.47
    acrylonitrile 394.03
    aniline 171.55
    1,3-propanediol 429.26
    bromobenzene 151.35
    dibromomethane 396.38
    1,1,2,2-tetrachloroethane 520.59
    2-methyl-cyclohexyl acetate 111.27
    tetrabutyl urea 75.04
    diisobutyl methanol 50.96
    2-phenylethanol 154.24
    styrene 88.5
    dioctyl adipate 96.68
    dimethyl sulfate 180.29
    ethyl butyrate 143.5
    methyl lactate 169.85
    butyl lactate 94.38
    diethyl carbonate 129.04
    propanediol butyl ether 156.32
    triethyl orthoformate 107.13
    p-tert-butyltoluene 32.25
    methyl 4-tert-butylbenzoate 134.24
    morpholine 805.83
    tert-butylamine 192.28
    n-dodecanol 39.73
    dimethoxymethane 501.02
    ethylene carbonate 231.93
    cyrene 161.58
    2-ethoxyethyl acetate 259.89
    2-ethylhexyl acetate 135.88
    1,2,4-trichlorobenzene 167.46
    4-methylpyridine 304.31
    dibutyl ether 83.45
    2,6-dimethyl-4-heptanol 50.96
    DEF 276.97
    dimethyl isosorbide 266.68
    tetrachloroethylene 337.49
    eugenol 162.95
    triacetin 202.85
    span 80 135.78
    1,4-butanediol 210.13
    1,1-dichloroethane 377.89
    2-methyl-1-pentanol 226.2
    methyl formate 233.22
    2-methyl-1-butanol 222.12
    n-decane 7.34
    butyronitrile 300.61
    3,7-dimethyl-1-octanol 78.82
    1-chlorooctane 34.22
    1-chlorotetradecane 18.63
    n-nonane 5.84
    undecane 5.98
    tert-butylcyclohexane 7.97
    cyclooctane 3.84
    cyclopentanol 122.12
    tetrahydropyran 364.77
    tert-amyl methyl ether 186.42
    2,5,8-trioxanonane 419.56
    1-hexene 31.5
    2-isopropoxyethanol 445.55
    2,2,2-trifluoroethanol 254.07
    methyl butyrate 282.35

    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