3-Propylidene-1(3H)-isobenzofuranone

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  • Identifiers

    CAS number
    56014-72-3

    Molecular formula
    C11H10O2

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

  • Odor profile

    Fragrance
    Herbal 78.03%
    Sweet 73.08%
    Spicy 65.34%
    Phenolic 50.72%
    Coumarinic 50.52%
    Hay 42.79%
    Celery 42.3%
    Green 40.13%
    Coconut 39.48%
    Mint 39.38%

     

    Flavor
    Herbal 46.39%
    Bitter 31.3%
    Celery 30.02%
    Minty 27.73%
    Lovage 22.82%
    Spice 21.06%
    Basil 19.85%
    Tonka 19.21%
    Outdoor 18.98%
    Leaves 18.74%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.78 (neutral)

    Molecular weight
    174.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    265°C

    Flash point

    • 144.94 ˚C est.

  • Synonyms

    • 3-Propylidenephthalide, (3E)-
    • FEMA No. 2952, E-
    • UNII-0VB6659N9S
    • 0VB6659N9S
    • Propylidene phthalide
    • 1(3H)-Isobenzofuranone, 3-propylidene-, (E)-
    • 1(3H)-Isobenzofuranone, 3-propylidene-, (3E)-
    • 3-Propylidene-1(3H)-isobenzofuranone
    • 56014-72-3
    • (3E)-3-propylidene-2-benzofuran-1(3H)-one
    • (3E)-3-propylidene-1,3-dihydro-2-benzofuran-1-one
    • Phthalide, 3-propylidene (6CI,8CI)
    • DTXSID7025972
    • DTXCID70810032
    • 3-propylidene-phthalide
    • (3Z)-3-propylidene-1,3-dihydro-2-benzofuran-1-one
    • (3E)-3-propylidenephthalide
    • CHEMBL1373893
    • SCHEMBL17211775
    • FEMA 2952
    • DTXSID501018095
    • Tox21_201206
    • AKOS006227865
    • NCGC00091892-01
    • NCGC00258758-01
    • (E)-3-Propylideneisobenzofuran-1(3H)-one
    • CAS-17369-59-4
    • Q2974642

  • Applications

    3-Propylidene-1(3H)-isobenzofuranone (CAS 56014-72-3) is a chemical intermediate with fragrance-related applications. In perfumery and flavor sectors, it may be evaluated as an aroma ingredient or fragrance precursor, contributing to specific scent notes. In cosmetics and personal care, it can be used as a fragrance component. In household and cleaning products, it may serve as a scent additive in formulations. In industrial manufacturing, it can function as an intermediate for synthesizing phthalide-type or related aromatic compounds. In coatings and inks, it may be employed to impart or adjust fragrance. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 139.05
    methanol 134.86
    isopropanol 110.46
    water 0.19
    ethyl acetate 183.11
    n-propanol 126.36
    acetone 299.89
    n-butanol 126.67
    acetonitrile 195.87
    DMF 1019.58
    toluene 176.48
    isobutanol 102.0
    1,4-dioxane 312.71
    methyl acetate 222.79
    THF 378.12
    2-butanone 246.44
    n-pentanol 103.22
    sec-butanol 118.2
    n-hexane 11.34
    ethylene glycol 52.3
    NMP 628.67
    cyclohexane 25.31
    DMSO 403.18
    n-butyl acetate 167.22
    n-octanol 126.37
    chloroform 845.34
    n-propyl acetate 140.73
    acetic acid 152.2
    dichloromethane 813.99
    cyclohexanone 386.68
    propylene glycol 62.39
    isopropyl acetate 124.98
    DMAc 490.37
    2-ethoxyethanol 148.7
    isopentanol 119.69
    n-heptane 13.02
    ethyl formate 182.67
    1,2-dichloroethane 544.08
    n-hexanol 123.42
    2-methoxyethanol 259.75
    isobutyl acetate 92.34
    tetrachloromethane 87.1
    n-pentyl acetate 157.24
    transcutol 404.1
    n-heptanol 93.04
    ethylbenzene 111.83
    MIBK 133.18
    2-propoxyethanol 205.92
    tert-butanol 126.96
    MTBE 111.81
    2-butoxyethanol 150.17
    propionic acid 150.72
    o-xylene 115.76
    formic acid 45.65
    diethyl ether 120.79
    m-xylene 133.98
    p-xylene 128.59
    chlorobenzene 333.05
    dimethyl carbonate 184.3
    n-octane 12.62
    formamide 116.35
    cyclopentanone 458.51
    2-pentanone 198.01
    anisole 206.04
    cyclopentyl methyl ether 173.1
    gamma-butyrolactone 490.66
    1-methoxy-2-propanol 205.55
    pyridine 461.32
    3-pentanone 153.6
    furfural 514.53
    n-dodecane 18.5
    diethylene glycol 177.14
    diisopropyl ether 45.02
    tert-amyl alcohol 121.69
    acetylacetone 272.1
    n-hexadecane 21.47
    acetophenone 222.61
    methyl propionate 205.19
    isopentyl acetate 150.47
    trichloroethylene 1065.45
    n-nonanol 112.19
    cyclohexanol 139.73
    benzyl alcohol 189.64
    2-ethylhexanol 86.71
    isooctanol 80.01
    dipropyl ether 72.49
    1,2-dichlorobenzene 316.71
    ethyl lactate 102.49
    propylene carbonate 320.77
    n-methylformamide 307.21
    2-pentanol 91.04
    n-pentane 12.34
    1-propoxy-2-propanol 142.77
    1-methoxy-2-propyl acetate 172.51
    2-(2-methoxypropoxy) propanol 177.14
    mesitylene 84.2
    ε-caprolactone 316.81
    p-cymene 69.39
    epichlorohydrin 544.34
    1,1,1-trichloroethane 361.29
    2-aminoethanol 88.36
    morpholine-4-carbaldehyde 480.03
    sulfolane 564.79
    2,2,4-trimethylpentane 11.37
    2-methyltetrahydrofuran 255.66
    n-hexyl acetate 253.39
    isooctane 10.6
    2-(2-butoxyethoxy)ethanol 224.02
    sec-butyl acetate 97.28
    tert-butyl acetate 129.95
    decalin 23.0
    glycerin 94.89
    diglyme 356.84
    acrylic acid 173.13
    isopropyl myristate 105.35
    n-butyric acid 182.25
    acetyl acetate 141.36
    di(2-ethylhexyl) phthalate 109.03
    ethyl propionate 135.31
    nitromethane 327.97
    1,2-diethoxyethane 160.21
    benzonitrile 308.93
    trioctyl phosphate 87.91
    1-bromopropane 221.05
    gamma-valerolactone 492.84
    n-decanol 89.95
    triethyl phosphate 83.85
    4-methyl-2-pentanol 66.66
    propionitrile 176.41
    vinylene carbonate 347.33
    1,1,2-trichlorotrifluoroethane 346.1
    DMS 218.51
    cumene 74.91
    2-octanol 85.66
    2-hexanone 145.75
    octyl acetate 138.33
    limonene 84.08
    1,2-dimethoxyethane 283.74
    ethyl orthosilicate 73.23
    tributyl phosphate 100.09
    diacetone alcohol 167.59
    N,N-dimethylaniline 140.91
    acrylonitrile 286.25
    aniline 208.55
    1,3-propanediol 122.51
    bromobenzene 367.58
    dibromomethane 486.47
    1,1,2,2-tetrachloroethane 696.91
    2-methyl-cyclohexyl acetate 121.25
    tetrabutyl urea 142.12
    diisobutyl methanol 57.13
    2-phenylethanol 177.33
    styrene 150.51
    dioctyl adipate 139.85
    dimethyl sulfate 275.72
    ethyl butyrate 120.64
    methyl lactate 144.91
    butyl lactate 127.53
    diethyl carbonate 105.31
    propanediol butyl ether 161.7
    triethyl orthoformate 89.25
    p-tert-butyltoluene 65.75
    methyl 4-tert-butylbenzoate 190.04
    morpholine 319.79
    tert-butylamine 84.03
    n-dodecanol 73.86
    dimethoxymethane 336.65
    ethylene carbonate 259.97
    cyrene 182.48
    2-ethoxyethyl acetate 198.43
    2-ethylhexyl acetate 124.41
    1,2,4-trichlorobenzene 351.19
    4-methylpyridine 416.77
    dibutyl ether 116.37
    2,6-dimethyl-4-heptanol 57.13
    DEF 292.49
    dimethyl isosorbide 265.52
    tetrachloroethylene 430.63
    eugenol 216.16
    triacetin 208.89
    span 80 159.37
    1,4-butanediol 67.9
    1,1-dichloroethane 399.27
    2-methyl-1-pentanol 107.37
    methyl formate 253.68
    2-methyl-1-butanol 115.87
    n-decane 24.58
    butyronitrile 180.4
    3,7-dimethyl-1-octanol 105.45
    1-chlorooctane 105.04
    1-chlorotetradecane 53.34
    n-nonane 22.26
    undecane 20.95
    tert-butylcyclohexane 19.55
    cyclooctane 11.7
    cyclopentanol 156.91
    tetrahydropyran 228.23
    tert-amyl methyl ether 97.23
    2,5,8-trioxanonane 283.4
    1-hexene 53.25
    2-isopropoxyethanol 114.35
    2,2,2-trifluoroethanol 80.13
    methyl butyrate 194.24

    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