Benzylidenephthalide

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  • Identifiers

    CAS number
    575-61-1

    Molecular formula
    C15H10O2

    SMILES
    C1=CC=C(C=C1)C=C2C3=CC=CC=C3C(=O)O2

    Safety labels

  • Odor profile

    Fragrance
    Sweet 63.27%
    Balsamic 56.56%
    Spicy 54.62%
    Floral 47.54%
    Coumarinic 44.7%
    Cinnamon 40.51%
    Herbal 39.4%
    Honey 38.44%
    Phenolic 37.53%
    Powdery 37.18%

     

    Flavor
    Bitter 69.28%
    Balsam 28.29%
    Herbal 23.66%
    Lovage 21.45%
    Animal 20.57%
    Nitrile 20.23%
    Tonka 19.28%
    Moth ball 19.25%
    Naphthelene 19.04%
    Very strong 18.89%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.68 (neutral)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    397°C

    Flash point

    • 175.89 ˚C est.

  • Synonyms

    • 3-Benzylidenephthalide
    • 575-61-1
    • Benzylidenephthalide
    • DTXSID60870620
    • RefChem:498039
    • DTXCID00818324
    • 3-benzylidene-2-benzofuran-1-one
    • 3-benzylidene-2-benzofuran-1(3h)-one
    • SCHEMBL214424
    • SCHEMBL29637244
    • 3-benzylideneisobenzofuran-1-one
    • BB_SC-02745
    • AKOS030229101
    • 3-(phenylmethylene)-1-isobenzofuranone
    • DB-072338
    • NS00013398
    • Q27193500
    • 575-61-1

  • Applications

    Benzylidenephthalide (CAS 575-61-1) is commonly used as an intermediate in organic synthesis, notably for preparing functionalized phthalide derivatives that serve as building blocks in pharmaceutical research and specialty polymers. In perfumery and cosmetics, it may function as an aroma chemical or odor modifier, and can be used as a fragrance ingredient or fixative in formulations. In household products, it may be included for scent profiles in cleaners and air fresheners. It is often evaluated for downstream applications in coatings and industrial materials, where phthalide-based motifs support polymer and coating chemistries; all use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.16
    methanol 14.03
    isopropanol 8.69
    water 0.02
    ethyl acetate 46.57
    n-propanol 15.63
    acetone 61.78
    n-butanol 13.58
    acetonitrile 38.28
    DMF 379.08
    toluene 30.92
    isobutanol 10.61
    1,4-dioxane 116.92
    methyl acetate 61.9
    THF 138.93
    2-butanone 81.85
    n-pentanol 13.66
    sec-butanol 13.19
    n-hexane 0.44
    ethylene glycol 7.05
    NMP 190.25
    cyclohexane 0.97
    DMSO 97.16
    n-butyl acetate 47.35
    n-octanol 13.25
    chloroform 127.32
    n-propyl acetate 44.03
    acetic acid 31.61
    dichloromethane 119.06
    cyclohexanone 118.11
    propylene glycol 10.95
    isopropyl acetate 37.99
    DMAc 301.38
    2-ethoxyethanol 39.72
    isopentanol 17.05
    n-heptane 0.94
    ethyl formate 29.23
    1,2-dichloroethane 109.44
    n-hexanol 18.11
    2-methoxyethanol 71.72
    isobutyl acetate 35.11
    tetrachloromethane 4.51
    n-pentyl acetate 33.4
    transcutol 383.37
    n-heptanol 13.16
    ethylbenzene 25.89
    MIBK 44.91
    2-propoxyethanol 56.35
    tert-butanol 13.53
    MTBE 20.48
    2-butoxyethanol 40.21
    propionic acid 30.54
    o-xylene 20.9
    formic acid 11.55
    diethyl ether 27.36
    m-xylene 19.59
    p-xylene 27.47
    chlorobenzene 53.88
    dimethyl carbonate 59.04
    n-octane 0.71
    formamide 42.41
    cyclopentanone 155.42
    2-pentanone 55.22
    anisole 87.14
    cyclopentyl methyl ether 45.13
    gamma-butyrolactone 152.81
    1-methoxy-2-propanol 59.4
    pyridine 170.5
    3-pentanone 48.57
    furfural 157.01
    n-dodecane 1.29
    diethylene glycol 47.02
    diisopropyl ether 9.5
    tert-amyl alcohol 17.02
    acetylacetone 94.34
    n-hexadecane 1.58
    acetophenone 84.47
    methyl propionate 59.78
    isopentyl acetate 49.86
    trichloroethylene 267.75
    n-nonanol 14.37
    cyclohexanol 16.44
    benzyl alcohol 50.57
    2-ethylhexanol 16.62
    isooctanol 14.39
    dipropyl ether 21.14
    1,2-dichlorobenzene 60.29
    ethyl lactate 31.88
    propylene carbonate 81.38
    n-methylformamide 72.09
    2-pentanol 10.23
    n-pentane 0.31
    1-propoxy-2-propanol 39.89
    1-methoxy-2-propyl acetate 68.62
    2-(2-methoxypropoxy) propanol 72.99
    mesitylene 12.91
    ε-caprolactone 97.25
    p-cymene 14.87
    epichlorohydrin 217.47
    1,1,1-trichloroethane 47.42
    2-aminoethanol 16.42
    morpholine-4-carbaldehyde 175.36
    sulfolane 155.34
    2,2,4-trimethylpentane 0.95
    2-methyltetrahydrofuran 69.14
    n-hexyl acetate 49.51
    isooctane 0.75
    2-(2-butoxyethoxy)ethanol 89.3
    sec-butyl acetate 37.97
    tert-butyl acetate 46.6
    decalin 2.5
    glycerin 23.63
    diglyme 188.79
    acrylic acid 39.93
    isopropyl myristate 24.99
    n-butyric acid 36.56
    acetyl acetate 41.02
    di(2-ethylhexyl) phthalate 28.06
    ethyl propionate 44.94
    nitromethane 115.62
    1,2-diethoxyethane 75.27
    benzonitrile 73.24
    trioctyl phosphate 17.08
    1-bromopropane 29.92
    gamma-valerolactone 202.25
    n-decanol 11.51
    triethyl phosphate 28.96
    4-methyl-2-pentanol 11.93
    propionitrile 38.83
    vinylene carbonate 86.3
    1,1,2-trichlorotrifluoroethane 117.36
    DMS 75.88
    cumene 17.01
    2-octanol 10.23
    2-hexanone 50.87
    octyl acetate 27.31
    limonene 16.77
    1,2-dimethoxyethane 107.15
    ethyl orthosilicate 25.82
    tributyl phosphate 23.56
    diacetone alcohol 59.85
    N,N-dimethylaniline 48.51
    acrylonitrile 81.41
    aniline 51.23
    1,3-propanediol 21.88
    bromobenzene 51.75
    dibromomethane 58.36
    1,1,2,2-tetrachloroethane 179.72
    2-methyl-cyclohexyl acetate 40.73
    tetrabutyl urea 33.03
    diisobutyl methanol 13.78
    2-phenylethanol 45.02
    styrene 34.36
    dioctyl adipate 41.6
    dimethyl sulfate 89.78
    ethyl butyrate 41.92
    methyl lactate 46.94
    butyl lactate 34.92
    diethyl carbonate 34.9
    propanediol butyl ether 41.29
    triethyl orthoformate 34.48
    p-tert-butyltoluene 14.06
    methyl 4-tert-butylbenzoate 59.52
    morpholine 122.8
    tert-butylamine 7.13
    n-dodecanol 9.51
    dimethoxymethane 120.43
    ethylene carbonate 58.67
    cyrene 65.02
    2-ethoxyethyl acetate 64.92
    2-ethylhexyl acetate 40.25
    1,2,4-trichlorobenzene 80.5
    4-methylpyridine 124.76
    dibutyl ether 26.1
    2,6-dimethyl-4-heptanol 13.78
    DEF 99.77
    dimethyl isosorbide 118.42
    tetrachloroethylene 78.88
    eugenol 65.84
    triacetin 72.75
    span 80 47.39
    1,4-butanediol 8.7
    1,1-dichloroethane 51.87
    2-methyl-1-pentanol 20.01
    methyl formate 53.83
    2-methyl-1-butanol 15.88
    n-decane 1.73
    butyronitrile 32.11
    3,7-dimethyl-1-octanol 18.89
    1-chlorooctane 11.18
    1-chlorotetradecane 5.99
    n-nonane 1.27
    undecane 1.45
    tert-butylcyclohexane 2.25
    cyclooctane 0.49
    cyclopentanol 20.15
    tetrahydropyran 63.5
    tert-amyl methyl ether 22.5
    2,5,8-trioxanonane 136.11
    1-hexene 5.17
    2-isopropoxyethanol 32.47
    2,2,2-trifluoroethanol 17.28
    methyl butyrate 56.77

    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