Propanoic acid, 2,2-dimethyl-, 1,3-benzodioxol-5-ylmethyl ester

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  • Identifiers

    CAS number
    6471-96-1

    Molecular formula
    C13H16O4

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 60.61%
    Sweet 51.45%
    Fruity 47.6%
    Herbal 38.31%
    Powdery 36.35%
    Spicy 32.97%
    Woody 32.44%
    Green 30.97%
    Balsamic 30.46%
    Vanilla 26.6%

     

    Flavor
    Bitter 54.6%
    Herbal 37.05%
    Fruity 34.08%
    Sweet 33.0%
    Floral 26.22%
    Balsam 25.86%
    Musty 25.38%
    Woody 23.07%
    Aniseed 22.47%
    Tarragon 21.85%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.34 (neutral)

    Molecular weight
    236.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    287°C

    Flash point

    • 138.6 ˚C est.

  • Synonyms

    • Propanoic acid, 2,2-dimethyl-, 1,3-benzodioxol-5-ylmethyl ester
    • RefChem:869142
    • 1,3-Benzodioxol-5-ylmethyl pivalate
    • 6471-96-1
    • NSC-405134
    • EINECS 229-320-0
    • NSC405134
    • GT5MBA66VS
    • Piperonyl alcohol, pivalate
    • (2H-1,3-benzodioxol-5-yl)methyl 2,2-dimethylpropanoate
    • DTXSID80215059
    • QIKMSBWNVVQENG-UHFFFAOYSA-N
    • NSC 405134
    • NS00035740
    • 1,3-benzodioxol-5-ylmethyl2,2-dimethylpropanoate
    • 6471-96-1

  • Applications

    Propanoic acid, 2,2-dimethyl-, 1,3-benzodioxol-5-ylmethyl ester (CAS 6471-96-1) is primarily used in perfumery and cosmetics as a fragrance ingredient and fixative, contributing vanilla-like notes from the benzodioxole moiety and helping stabilize and prolong aroma in formulations. It is commonly employed as an intermediate in the synthesis of related aroma compounds within fragrance chemistry. It may also appear in household products such as detergents and cleaners as part of fragrance formulations. In industrial manufacturing, it can serve as a specialty intermediate for aroma-chemical production and related formulation work.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 800.31
    methanol 1161.27
    isopropanol 522.56
    water 12.71
    ethyl acetate 769.06
    n-propanol 440.37
    acetone 573.29
    n-butanol 396.86
    acetonitrile 831.6
    DMF 741.06
    toluene 136.32
    isobutanol 292.02
    1,4-dioxane 711.04
    methyl acetate 583.91
    THF 637.53
    2-butanone 384.83
    n-pentanol 336.98
    sec-butanol 372.04
    n-hexane 11.31
    ethylene glycol 206.75
    NMP 214.51
    cyclohexane 13.85
    DMSO 388.91
    n-butyl acetate 252.65
    n-octanol 148.42
    chloroform 995.86
    n-propyl acetate 374.1
    acetic acid 1102.18
    dichloromethane 804.08
    cyclohexanone 285.0
    propylene glycol 216.93
    isopropyl acetate 427.85
    DMAc 578.38
    2-ethoxyethanol 945.03
    isopentanol 349.56
    n-heptane 12.71
    ethyl formate 520.41
    1,2-dichloroethane 372.3
    n-hexanol 227.63
    2-methoxyethanol 1326.2
    isobutyl acetate 222.4
    tetrachloromethane 81.08
    n-pentyl acetate 162.11
    transcutol 1351.41
    n-heptanol 151.73
    ethylbenzene 98.36
    MIBK 271.98
    2-propoxyethanol 596.89
    tert-butanol 633.98
    MTBE 395.86
    2-butoxyethanol 350.93
    propionic acid 363.33
    o-xylene 89.92
    formic acid 823.21
    diethyl ether 412.38
    m-xylene 103.33
    p-xylene 134.35
    chlorobenzene 162.6
    dimethyl carbonate 274.11
    n-octane 9.75
    formamide 1271.53
    cyclopentanone 283.61
    2-pentanone 378.83
    anisole 281.37
    cyclopentyl methyl ether 233.32
    gamma-butyrolactone 396.64
    1-methoxy-2-propanol 815.24
    pyridine 397.96
    3-pentanone 225.46
    furfural 484.41
    n-dodecane 10.2
    diethylene glycol 588.64
    diisopropyl ether 119.08
    tert-amyl alcohol 469.69
    acetylacetone 535.8
    n-hexadecane 11.17
    acetophenone 259.44
    methyl propionate 431.19
    isopentyl acetate 242.26
    trichloroethylene 801.82
    n-nonanol 133.8
    cyclohexanol 202.49
    benzyl alcohol 283.03
    2-ethylhexanol 122.35
    isooctanol 127.27
    dipropyl ether 143.98
    1,2-dichlorobenzene 164.03
    ethyl lactate 195.34
    propylene carbonate 324.57
    n-methylformamide 657.55
    2-pentanol 303.32
    n-pentane 12.42
    1-propoxy-2-propanol 312.42
    1-methoxy-2-propyl acetate 335.75
    2-(2-methoxypropoxy) propanol 295.86
    mesitylene 61.9
    ε-caprolactone 316.63
    p-cymene 57.81
    epichlorohydrin 586.55
    1,1,1-trichloroethane 360.17
    2-aminoethanol 398.94
    morpholine-4-carbaldehyde 611.68
    sulfolane 242.55
    2,2,4-trimethylpentane 13.38
    2-methyltetrahydrofuran 375.65
    n-hexyl acetate 226.91
    isooctane 10.71
    2-(2-butoxyethoxy)ethanol 423.74
    sec-butyl acetate 266.58
    tert-butyl acetate 380.99
    decalin 14.01
    glycerin 344.83
    diglyme 794.82
    acrylic acid 338.73
    isopropyl myristate 93.48
    n-butyric acid 572.54
    acetyl acetate 479.38
    di(2-ethylhexyl) phthalate 92.52
    ethyl propionate 315.04
    nitromethane 1452.72
    1,2-diethoxyethane 391.37
    benzonitrile 293.13
    trioctyl phosphate 68.28
    1-bromopropane 193.09
    gamma-valerolactone 565.6
    n-decanol 95.93
    triethyl phosphate 95.2
    4-methyl-2-pentanol 191.43
    propionitrile 401.44
    vinylene carbonate 355.8
    1,1,2-trichlorotrifluoroethane 479.56
    DMS 218.56
    cumene 73.4
    2-octanol 103.31
    2-hexanone 252.91
    octyl acetate 120.7
    limonene 63.59
    1,2-dimethoxyethane 1011.49
    ethyl orthosilicate 96.62
    tributyl phosphate 84.71
    diacetone alcohol 423.51
    N,N-dimethylaniline 176.6
    acrylonitrile 501.96
    aniline 208.82
    1,3-propanediol 677.35
    bromobenzene 156.06
    dibromomethane 449.44
    1,1,2,2-tetrachloroethane 555.72
    2-methyl-cyclohexyl acetate 152.61
    tetrabutyl urea 99.32
    diisobutyl methanol 84.04
    2-phenylethanol 222.76
    styrene 113.97
    dioctyl adipate 131.44
    dimethyl sulfate 229.91
    ethyl butyrate 210.77
    methyl lactate 234.87
    butyl lactate 138.46
    diethyl carbonate 167.3
    propanediol butyl ether 267.63
    triethyl orthoformate 146.86
    p-tert-butyltoluene 56.0
    methyl 4-tert-butylbenzoate 196.93
    morpholine 746.42
    tert-butylamine 288.35
    n-dodecanol 72.91
    dimethoxymethane 741.47
    ethylene carbonate 296.76
    cyrene 230.91
    2-ethoxyethyl acetate 292.74
    2-ethylhexyl acetate 166.5
    1,2,4-trichlorobenzene 185.51
    4-methylpyridine 378.4
    dibutyl ether 137.15
    2,6-dimethyl-4-heptanol 84.04
    DEF 409.72
    dimethyl isosorbide 349.81
    tetrachloroethylene 366.25
    eugenol 219.62
    triacetin 247.36
    span 80 189.08
    1,4-butanediol 295.18
    1,1-dichloroethane 428.95
    2-methyl-1-pentanol 297.58
    methyl formate 545.07
    2-methyl-1-butanol 293.6
    n-decane 16.32
    butyronitrile 439.1
    3,7-dimethyl-1-octanol 150.04
    1-chlorooctane 66.76
    1-chlorotetradecane 28.8
    n-nonane 14.56
    undecane 12.33
    tert-butylcyclohexane 15.09
    cyclooctane 7.46
    cyclopentanol 174.3
    tetrahydropyran 369.1
    tert-amyl methyl ether 272.55
    2,5,8-trioxanonane 497.53
    1-hexene 65.84
    2-isopropoxyethanol 565.91
    2,2,2-trifluoroethanol 419.93
    methyl butyrate 382.03

    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