3-Isobutylidenephthalide

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  • Identifiers

    CAS number
    56014-69-8

    Molecular formula
    C12H12O2

    SMILES
    CC(C)/C=C/1\C2=CC=CC=C2C(=O)O1

    Safety labels

  • Odor profile

    Fragrance
    Herbal 78.28%
    Spicy 56.71%
    Sweet 55.64%
    Green 44.57%
    Mint 43.43%
    Phenolic 42.49%
    Celery 36.11%
    Warm 31.96%
    Woody 31.77%
    Coumarinic 31.56%

     

    Flavor
    Bitter 55.56%
    Herbal 42.29%
    Celery 21.69%
    Lovage 21.3%
    Minty 19.89%
    Spice 19.34%
    Cedarleaf 18.87%
    Woody 18.78%
    Basil 18.7%
    Parsley 18.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.07 (neutral)

    Molecular weight
    188.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    276°C

    Flash point

    • 141.42 ˚C est.

  • Synonyms

    • 3-Isobutylidenephthalide
    • (E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone
    • EINECS 289-423-1
    • 1(3H)-Isobenzofuranone, 3-(2-methylpropylidene)-, (3E)-
    • 56014-69-8
    • 2-Methylpropylidenephthalide (E)
    • 88542-70-5
    • 3B5LZS9A3H
    • trans-3-Isobutylidene phthalide
    • (Z)-3-(Isobutylidene)phthalide
    • 2-Methylpropylidenephthalide (Z)
    • DTXSID10886190
    • CHEBI:172087
    • LYSNVWBBICAAMS-YRNVUSSQSA-N
    • 3-Isobutylidene phthalide, trans-
    • (3E)-3-(2-methylpropylidene)-1,3-dihydro-2-benzofuran-1-one
    • EINECS 259-945-4
    • (3E)-3-(2-methylpropylidene)-2-benzouran-1-one
    • (3E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone
    • (3E)-3-(2-Methylpropylidene)-2-benzofuran-1(3H)-one
    • 3-(2-Methylpropylidene)-(3E)-1(3H)-Isobenzofuranone
    • 3-(2-Methylpropylidene)-1(3H)-isobenzofuranone, (E)-
    • 56014-69-8

  • Applications

    3-Isobutylidenephthalide (CAS 56014-69-8) is used as a fragrance ingredient or odorant in perfumery and personal care products, may serve as a flavor precursor or note in the flavor industry, is employed as an intermediate in organic synthesis to access phthalide-derived compounds, and may act as a building block or intermediate for polymer and plastics-related applications in industry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 190.56
    methanol 147.23
    isopropanol 184.12
    water 0.15
    ethyl acetate 219.65
    n-propanol 199.96
    acetone 407.93
    n-butanol 194.26
    acetonitrile 252.59
    DMF 1059.04
    toluene 191.36
    isobutanol 170.88
    1,4-dioxane 375.63
    methyl acetate 257.7
    THF 639.63
    2-butanone 347.76
    n-pentanol 140.94
    sec-butanol 194.36
    n-hexane 13.61
    ethylene glycol 50.08
    NMP 766.66
    cyclohexane 32.58
    DMSO 351.4
    n-butyl acetate 191.42
    n-octanol 130.75
    chloroform 959.35
    n-propyl acetate 148.62
    acetic acid 198.58
    dichloromethane 811.57
    cyclohexanone 531.49
    propylene glycol 111.35
    isopropyl acetate 144.12
    DMAc 531.74
    2-ethoxyethanol 149.47
    isopentanol 172.21
    n-heptane 12.96
    ethyl formate 193.99
    1,2-dichloroethane 513.67
    n-hexanol 179.68
    2-methoxyethanol 291.15
    isobutyl acetate 104.24
    tetrachloromethane 69.21
    n-pentyl acetate 138.77
    transcutol 366.41
    n-heptanol 102.84
    ethylbenzene 109.29
    MIBK 171.19
    2-propoxyethanol 245.7
    tert-butanol 198.62
    MTBE 146.23
    2-butoxyethanol 151.69
    propionic acid 197.38
    o-xylene 112.65
    formic acid 48.08
    diethyl ether 146.08
    m-xylene 138.05
    p-xylene 130.52
    chlorobenzene 336.47
    dimethyl carbonate 159.82
    n-octane 10.74
    formamide 104.93
    cyclopentanone 675.29
    2-pentanone 282.82
    anisole 208.61
    cyclopentyl methyl ether 259.51
    gamma-butyrolactone 628.83
    1-methoxy-2-propanol 278.05
    pyridine 540.06
    3-pentanone 198.3
    furfural 521.89
    n-dodecane 14.82
    diethylene glycol 183.04
    diisopropyl ether 52.52
    tert-amyl alcohol 183.49
    acetylacetone 290.79
    n-hexadecane 17.21
    acetophenone 224.7
    methyl propionate 239.14
    isopentyl acetate 174.39
    trichloroethylene 1100.64
    n-nonanol 111.15
    cyclohexanol 224.59
    benzyl alcohol 189.75
    2-ethylhexanol 110.36
    isooctanol 88.51
    dipropyl ether 80.95
    1,2-dichlorobenzene 285.47
    ethyl lactate 113.28
    propylene carbonate 397.26
    n-methylformamide 313.44
    2-pentanol 149.68
    n-pentane 15.41
    1-propoxy-2-propanol 180.32
    1-methoxy-2-propyl acetate 179.37
    2-(2-methoxypropoxy) propanol 183.14
    mesitylene 77.07
    ε-caprolactone 405.69
    p-cymene 65.86
    epichlorohydrin 673.33
    1,1,1-trichloroethane 369.99
    2-aminoethanol 109.22
    morpholine-4-carbaldehyde 513.65
    sulfolane 660.11
    2,2,4-trimethylpentane 12.51
    2-methyltetrahydrofuran 400.46
    n-hexyl acetate 230.05
    isooctane 10.58
    2-(2-butoxyethoxy)ethanol 219.83
    sec-butyl acetate 107.23
    tert-butyl acetate 148.51
    decalin 23.38
    glycerin 118.31
    diglyme 313.98
    acrylic acid 199.98
    isopropyl myristate 101.86
    n-butyric acid 251.21
    acetyl acetate 134.53
    di(2-ethylhexyl) phthalate 114.39
    ethyl propionate 140.47
    nitromethane 371.78
    1,2-diethoxyethane 137.94
    benzonitrile 298.85
    trioctyl phosphate 85.76
    1-bromopropane 253.92
    gamma-valerolactone 632.98
    n-decanol 87.61
    triethyl phosphate 81.43
    4-methyl-2-pentanol 92.48
    propionitrile 224.46
    vinylene carbonate 374.05
    1,1,2-trichlorotrifluoroethane 364.37
    DMS 196.23
    cumene 71.25
    2-octanol 90.27
    2-hexanone 174.98
    octyl acetate 135.31
    limonene 84.53
    1,2-dimethoxyethane 275.12
    ethyl orthosilicate 71.35
    tributyl phosphate 96.54
    diacetone alcohol 212.63
    N,N-dimethylaniline 141.23
    acrylonitrile 325.27
    aniline 243.06
    1,3-propanediol 168.93
    bromobenzene 354.07
    dibromomethane 509.4
    1,1,2,2-tetrachloroethane 764.83
    2-methyl-cyclohexyl acetate 135.18
    tetrabutyl urea 133.14
    diisobutyl methanol 65.62
    2-phenylethanol 193.93
    styrene 137.48
    dioctyl adipate 148.52
    dimethyl sulfate 235.65
    ethyl butyrate 123.91
    methyl lactate 164.04
    butyl lactate 137.09
    diethyl carbonate 103.16
    propanediol butyl ether 180.67
    triethyl orthoformate 92.37
    p-tert-butyltoluene 65.22
    methyl 4-tert-butylbenzoate 196.33
    morpholine 450.59
    tert-butylamine 122.25
    n-dodecanol 70.45
    dimethoxymethane 365.29
    ethylene carbonate 278.73
    cyrene 214.85
    2-ethoxyethyl acetate 171.66
    2-ethylhexyl acetate 138.97
    1,2,4-trichlorobenzene 337.23
    4-methylpyridine 520.31
    dibutyl ether 101.73
    2,6-dimethyl-4-heptanol 65.62
    DEF 324.72
    dimethyl isosorbide 298.77
    tetrachloroethylene 393.47
    eugenol 196.72
    triacetin 191.59
    span 80 178.61
    1,4-butanediol 81.44
    1,1-dichloroethane 484.71
    2-methyl-1-pentanol 144.61
    methyl formate 251.62
    2-methyl-1-butanol 173.22
    n-decane 20.64
    butyronitrile 253.74
    3,7-dimethyl-1-octanol 113.32
    1-chlorooctane 91.55
    1-chlorotetradecane 45.25
    n-nonane 18.7
    undecane 17.27
    tert-butylcyclohexane 19.18
    cyclooctane 12.0
    cyclopentanol 265.2
    tetrahydropyran 364.7
    tert-amyl methyl ether 125.45
    2,5,8-trioxanonane 259.55
    1-hexene 67.26
    2-isopropoxyethanol 124.39
    2,2,2-trifluoroethanol 89.33
    methyl butyrate 200.15

    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