Piperonyl isobutyrate

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  • Identifiers

    CAS number
    5461-08-5

    Molecular formula
    C12H14O4

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fruity 93.16%
    Sweet 78.33%
    Berry 55.41%
    Floral 54.78%
    Tropical 53.0%
    Powdery 40.38%
    Strawberry 39.32%
    Cherry 35.61%
    Plum 35.01%
    Vanilla 32.8%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Flash point est.
    142.32 ˚C

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • Piperonyl isobutyrate
    • 5461-08-5
    • 1,3-Benzodioxol-5-ylmethyl 2-methylpropanoate
    • Piperonyl 2-methylpropanoate
    • Heliotropyl 2-methylpropanoate
    • Y8HBR1ACYA
    • FEMA No. 2913
    • benzo[d][1,3]dioxol-5-ylmethyl isobutyrate
    • UNII-Y8HBR1ACYA
    • NSC-23947
    • PROPANOIC ACID, 2-METHYL-, 1,3-BENZODIOXOL-5-YLMETHYL ESTER
    • HELIOTROPYL ISOBUTYRATE
    • 3,4-Methylenedioxybenzyl 2-methylpropanoate
    • DTXSID8063917
    • RQULTIASPCVEFO-UHFFFAOYSA-
    • EINECS 226-745-3
    • PIPERONYL ISOBUTYRATE [FHFI]
    • NSC 23947
    • 1,3-Benzodioxol-5-ylmethyl isobutyrate
    • ISOBUTYRIC ACID, PIPERONYL ESTER
    • AI3-31007
    • 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
    • Isobutyric Acid Piperonyl Ester
    • piperonylisobutyrat
    • Piperonyl 2methylpropanoate
    • Isobutyric acid 3,4-methylenedioxybenzyl ester
    • Heliotropyl 2methylpropanoate
    • SCHEMBL1171492
    • DTXCID1041762
    • FEMA 2913
    • CHEBI:174138
    • 3,4Methylenedioxybenzyl isobutyrate
    • 1,3Benzodioxol5ylmethyl isobutyrate
    • NSC23947
    • Piperonyl isobutyrate, >=98%, FG
    • 3,4-Methylenedioxybenzyl Isobutyrate
    • MFCD00005826
    • AKOS024307462
    • 1,3-benzodioxole-5-methanol isobutyrate
    • 3,4Methylenedioxybenzyl 2methylpropanoate
    • 1,3Benzodioxol5ylmethyl 2methylpropanoate
    • AS-88641
    • (1,3-Benzodioxol-5-yl)methyl Isobutyrate
    • DB-052616
    • CS-0453508
    • I0392
    • NS00022351
    • D91138
    • Propanoic acid, 1,3-benzodioxol-5-ylmethyl ester
    • Q27294377
    • Propanoic acid, 2methyl, 1,3benzodioxol5ylmethyl ester
    • 226-745-3
    • 229-993-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 311.15
    methanol 509.32
    isopropanol 257.7
    water 7.71
    ethyl acetate 591.16
    n-propanol 200.58
    acetone 387.28
    n-butanol 204.59
    acetonitrile 632.43
    DMF 366.38
    toluene 88.4
    isobutanol 166.37
    1,4-dioxane 589.05
    methyl acetate 437.13
    THF 424.06
    2-butanone 268.82
    n-pentanol 200.86
    sec-butanol 219.97
    n-hexane 5.06
    ethylene glycol 118.24
    NMP 119.6
    cyclohexane 8.05
    DMSO 323.58
    n-butyl acetate 172.8
    n-octanol 67.01
    chloroform 626.26
    n-propyl acetate 270.81
    acetic acid 672.15
    dichloromethane 640.08
    cyclohexanone 210.79
    propylene glycol 109.11
    isopropyl acetate 280.57
    DMAc 395.64
    2-ethoxyethanol 673.54
    isopentanol 219.89
    n-heptane 5.36
    ethyl formate 320.08
    1,2-dichloroethane 302.71
    n-hexanol 114.36
    2-methoxyethanol 774.59
    isobutyl acetate 160.91
    tetrachloromethane 49.69
    n-pentyl acetate 102.25
    transcutol 950.1
    n-heptanol 68.44
    ethylbenzene 59.22
    MIBK 177.94
    2-propoxyethanol 328.39
    tert-butanol 423.07
    MTBE 251.25
    2-butoxyethanol 193.32
    propionic acid 232.86
    o-xylene 62.96
    formic acid 446.97
    diethyl ether 261.7
    m-xylene 61.74
    p-xylene 89.69
    chlorobenzene 119.47
    dimethyl carbonate 182.72
    n-octane 4.85
    formamide 812.33
    cyclopentanone 199.5
    2-pentanone 255.13
    anisole 195.83
    cyclopentyl methyl ether 141.98
    gamma-butyrolactone 301.84
    1-methoxy-2-propanol 481.96
    pyridine 312.7
    3-pentanone 156.52
    furfural 389.97
    n-dodecane 5.76
    diethylene glycol 371.61
    diisopropyl ether 66.3
    tert-amyl alcohol 307.91
    acetylacetone 384.42
    n-hexadecane 6.42
    acetophenone 202.49
    methyl propionate 287.39
    isopentyl acetate 167.22
    trichloroethylene 621.58
    n-nonanol 64.78
    cyclohexanol 132.04
    benzyl alcohol 206.73
    2-ethylhexanol 67.51
    isooctanol 63.39
    dipropyl ether 72.98
    1,2-dichlorobenzene 120.36
    ethyl lactate 127.41
    propylene carbonate 229.06
    n-methylformamide 341.06
    2-pentanol 174.76
    n-pentane 4.95
    1-propoxy-2-propanol 167.03
    1-methoxy-2-propyl acetate 213.13
    2-(2-methoxypropoxy) propanol 199.39
    mesitylene 37.89
    ε-caprolactone 232.92
    p-cymene 33.8
    epichlorohydrin 468.57
    1,1,1-trichloroethane 235.04
    2-aminoethanol 211.05
    morpholine-4-carbaldehyde 410.69
    sulfolane 191.73
    2,2,4-trimethylpentane 6.63
    2-methyltetrahydrofuran 249.55
    n-hexyl acetate 141.88
    isooctane 4.75
    2-(2-butoxyethoxy)ethanol 278.01
    sec-butyl acetate 189.87
    tert-butyl acetate 246.23
    decalin 8.08
    glycerin 198.61
    diglyme 531.86
    acrylic acid 215.69
    isopropyl myristate 58.46
    n-butyric acid 359.02
    acetyl acetate 343.83
    di(2-ethylhexyl) phthalate 65.12
    ethyl propionate 213.46
    nitromethane 1009.58
    1,2-diethoxyethane 276.43
    benzonitrile 214.99
    trioctyl phosphate 43.31
    1-bromopropane 114.04
    gamma-valerolactone 401.21
    n-decanol 49.43
    triethyl phosphate 75.82
    4-methyl-2-pentanol 109.26
    propionitrile 270.0
    vinylene carbonate 252.75
    1,1,2-trichlorotrifluoroethane 321.55
    DMS 161.11
    cumene 45.35
    2-octanol 51.61
    2-hexanone 189.28
    octyl acetate 72.39
    limonene 37.45
    1,2-dimethoxyethane 712.06
    ethyl orthosilicate 71.46
    tributyl phosphate 59.83
    diacetone alcohol 273.7
    N,N-dimethylaniline 114.32
    acrylonitrile 357.35
    aniline 150.66
    1,3-propanediol 365.16
    bromobenzene 115.25
    dibromomethane 306.26
    1,1,2,2-tetrachloroethane 390.36
    2-methyl-cyclohexyl acetate 102.43
    tetrabutyl urea 70.84
    diisobutyl methanol 48.38
    2-phenylethanol 140.65
    styrene 75.45
    dioctyl adipate 88.05
    dimethyl sulfate 178.34
    ethyl butyrate 145.86
    methyl lactate 148.7
    butyl lactate 84.15
    diethyl carbonate 124.1
    propanediol butyl ether 148.76
    triethyl orthoformate 101.36
    p-tert-butyltoluene 32.3
    methyl 4-tert-butylbenzoate 125.03
    morpholine 550.45
    tert-butylamine 172.01
    n-dodecanol 39.82
    dimethoxymethane 463.97
    ethylene carbonate 214.38
    cyrene 161.45
    2-ethoxyethyl acetate 207.53
    2-ethylhexyl acetate 117.55
    1,2,4-trichlorobenzene 137.8
    4-methylpyridine 266.25
    dibutyl ether 81.6
    2,6-dimethyl-4-heptanol 48.38
    DEF 258.55
    dimethyl isosorbide 240.89
    tetrachloroethylene 266.57
    eugenol 150.0
    triacetin 178.41
    span 80 119.73
    1,4-butanediol 190.32
    1,1-dichloroethane 282.45
    2-methyl-1-pentanol 200.78
    methyl formate 312.2
    2-methyl-1-butanol 180.57
    n-decane 8.65
    butyronitrile 270.14
    3,7-dimethyl-1-octanol 79.99
    1-chlorooctane 35.32
    1-chlorotetradecane 17.21
    n-nonane 7.35
    undecane 6.76
    tert-butylcyclohexane 7.75
    cyclooctane 3.99
    cyclopentanol 105.53
    tetrahydropyran 253.11
    tert-amyl methyl ether 164.59
    2,5,8-trioxanonane 359.71
    1-hexene 33.23
    2-isopropoxyethanol 404.2
    2,2,2-trifluoroethanol 288.71
    methyl butyrate 270.8

    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