Phthalide

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  • Identifiers

    CAS number
    87-41-2

    Molecular formula
    C8H6O2

    SMILES
    C1C2=CC=CC=C2C(=O)O1

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 85.72%
    Coumarinic 76.7%
    Coconut 63.73%
    Hay 56.17%
    Phenolic 56.04%
    Nutty 48.7%
    Almond 46.72%
    Herbal 46.64%
    Vanilla 44.96%
    Powdery 44.65%

     

    Flavor
    Sweet 67.97%
    Bitter 60.44%
    Herbal 59.18%
    Tonka 54.74%
    Coconut 43.88%
    Balsam 43.4%
    Tobacco 41.12%
    Coumarin 39.48%
    Almond 37.6%
    Powdery 30.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    7.15 (neutral)

    Molecular weight
    134.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    284°C

    Melting point expt.

    • 75 °C

    Flash point

    • 137.21 ˚C est.

  • Synonyms

    • PHTHALIDE
    • 87-41-2
    • Isobenzofuran-1(3H)-one
    • 2-Benzofuran-1(3H)-one
    • 1-Phthalanone
    • 1(3H)-Isobenzofuranone
    • Phthalolactone
    • 3H-2-benzofuran-1-one
    • 3H-isobenzofuran-1-one
    • Isobenzofuranone
    • 1-Isobenzofuranone
    • Phthalanone
    • 1,3-dihydro-2-benzofuran-1-one
    • MFCD00005906
    • CCRIS 3598
    • CHEBI:38085
    • 2-Hydroxymethylbenzoic acid, gamma-lactone
    • NSC 1469
    • EINECS 201-744-0
    • UNII-8VV922U86J
    • BRN 0114632
    • DTXSID0052594
    • AI3-05785
    • 8VV922U86J
    • NSC-1469
    • PHTHALIDE [FHFI]
    • 2-Hydroxymethylbenzoic acid, .gamma.-lactone
    • CHEMBL2391738
    • DTXCID7031167
    • FEMA NO. 4195
    • EC 201-744-0
    • 5-17-10-00007 (Beilstein Handbook Reference)
    • Phthalide, 98%
    • 1Phthalanone
    • 1Isobenzofuranone
    • isobenzofuran-1-one
    • 591234-45-6
    • (3H)-isobenzofuranone
    • 1(3H)Isobenzofuranone
    • 1H-Isobenzofuran-3-one
    • Butylphthalide Impurity 4
    • isobenzofuran-1 (3H)-one
    • SCHEMBL22284
    • 2-benzofuran-1(3 H)-one
    • Phthalide, analytical standard
    • 2-Benzofuran-1(3H)-one #
    • F1172-0018
    • CHLORTALIDONE IMPURITY 7
    • 3-oxo-1,3-dihydro-isobenzofuran
    • NSC1469
    • 2-Hydroxymethylbenzoate, g-lactone
    • HMS1625A13
    • 2-Hydroxymethylbenzoate, I3-lactone
    • Tox21_303762
    • BDBM50491969
    • STK802334
    • 2-Hydroxymethylbenzoate, gamma-lactone
    • AKOS000121167
    • 2-Hydroxymethylbenzoic acid, g-lactone
    • CS-W016536
    • HY-W015820
    • 2Hydroxymethylbenzoic acid, gammalactone
    • CAS-87-41-2
    • 2-Hydroxymethylbenzoic acid, I3-lactone
    • NCGC00357058-01
    • DA-76838
    • SY001701
    • DB-072577
    • NS00008646
    • P0401
    • EN300-25532
    • A26520
    • AE-641/30105043
    • Q7188203
    • 2-Hydroxymethylbenzoic acid, laquo gammaRaquo -lactone
    • 2-Hydroxymethylbenzoic acid, laquo gammaraquo-lactone
    • 4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone (9CI)
    • Z211309000
    • 1,3-Dihydrobenzo[C]furan-2-one;2-Benzofuran-1(3H)-one;2-Hydroxymethylbenzoic acid, gamma-lactone;Phthalolactone
    • 201-744-0
    • 608-088-8

  • Applications

    Phthalide (CAS 87-41-2) is a lactone used primarily as an aroma compound in perfumery and flavor applications, delivering a celery-like note and functioning as a mild odorant and potential fixative; it is also evaluated as a synthetic building block and intermediate in organic synthesis for phthalide derivatives and related specialty chemicals; in cosmetics and personal care, it may be employed as a fragrance ingredient, and household products or air fresheners may incorporate it to impart scent; in polymer and materials science, it can serve as a precursor or feedstock for lactone-based polymers and other plastic materials; overall, its use is application-specific and subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 69.67
    methanol 82.26
    isopropanol 49.06
    water 2.33
    ethyl acetate 120.65
    n-propanol 57.12
    acetone 95.32
    n-butanol 46.72
    acetonitrile 122.99
    DMF 286.56
    toluene 29.09
    isobutanol 39.54
    1,4-dioxane 305.67
    methyl acetate 134.58
    THF 142.02
    2-butanone 82.81
    n-pentanol 54.78
    sec-butanol 48.12
    n-hexane 2.73
    ethylene glycol 52.84
    NMP 124.27
    cyclohexane 3.0
    DMSO 166.26
    n-butyl acetate 63.95
    n-octanol 52.98
    chloroform 184.14
    n-propyl acetate 80.66
    acetic acid 115.92
    dichloromethane 161.59
    cyclohexanone 87.29
    propylene glycol 34.47
    isopropyl acetate 76.55
    DMAc 154.81
    2-ethoxyethanol 185.17
    isopentanol 53.6
    n-heptane 4.38
    ethyl formate 69.11
    1,2-dichloroethane 123.95
    n-hexanol 56.07
    2-methoxyethanol 225.0
    isobutyl acetate 52.55
    tetrachloromethane 23.52
    n-pentyl acetate 61.87
    transcutol 1439.82
    n-heptanol 41.81
    ethylbenzene 27.27
    MIBK 73.06
    2-propoxyethanol 159.37
    tert-butanol 74.97
    MTBE 54.83
    2-butoxyethanol 118.4
    propionic acid 85.86
    o-xylene 29.5
    formic acid 92.4
    diethyl ether 80.06
    m-xylene 31.16
    p-xylene 36.65
    chlorobenzene 61.52
    dimethyl carbonate 84.7
    n-octane 3.37
    formamide 212.93
    cyclopentanone 99.6
    2-pentanone 76.66
    anisole 104.83
    cyclopentyl methyl ether 61.23
    gamma-butyrolactone 157.56
    1-methoxy-2-propanol 159.32
    pyridine 138.77
    3-pentanone 55.51
    furfural 197.93
    n-dodecane 4.38
    diethylene glycol 184.32
    diisopropyl ether 30.19
    tert-amyl alcohol 57.76
    acetylacetone 131.3
    n-hexadecane 5.02
    acetophenone 94.8
    methyl propionate 95.27
    isopentyl acetate 63.37
    trichloroethylene 226.3
    n-nonanol 50.87
    cyclohexanol 34.52
    benzyl alcohol 78.76
    2-ethylhexanol 34.81
    isooctanol 38.95
    dipropyl ether 39.6
    1,2-dichlorobenzene 76.31
    ethyl lactate 61.83
    propylene carbonate 91.1
    n-methylformamide 156.22
    2-pentanol 42.63
    n-pentane 2.63
    1-propoxy-2-propanol 97.94
    1-methoxy-2-propyl acetate 108.56
    2-(2-methoxypropoxy) propanol 170.15
    mesitylene 24.96
    ε-caprolactone 96.83
    p-cymene 22.01
    epichlorohydrin 213.38
    1,1,1-trichloroethane 84.54
    2-aminoethanol 69.79
    morpholine-4-carbaldehyde 296.81
    sulfolane 148.37
    2,2,4-trimethylpentane 3.07
    2-methyltetrahydrofuran 88.63
    n-hexyl acetate 102.83
    isooctane 3.8
    2-(2-butoxyethoxy)ethanol 283.1
    sec-butyl acetate 59.47
    tert-butyl acetate 89.95
    decalin 5.12
    glycerin 90.57
    diglyme 479.28
    acrylic acid 101.72
    isopropyl myristate 47.78
    n-butyric acid 82.68
    acetyl acetate 85.06
    di(2-ethylhexyl) phthalate 45.92
    ethyl propionate 73.1
    nitromethane 295.5
    1,2-diethoxyethane 220.3
    benzonitrile 94.62
    trioctyl phosphate 32.54
    1-bromopropane 40.8
    gamma-valerolactone 196.49
    n-decanol 39.51
    triethyl phosphate 38.12
    4-methyl-2-pentanol 41.26
    propionitrile 82.19
    vinylene carbonate 104.09
    1,1,2-trichlorotrifluoroethane 174.77
    DMS 123.21
    cumene 24.47
    2-octanol 33.44
    2-hexanone 70.87
    octyl acetate 56.57
    limonene 23.56
    1,2-dimethoxyethane 242.85
    ethyl orthosilicate 35.81
    tributyl phosphate 42.17
    diacetone alcohol 118.33
    N,N-dimethylaniline 68.27
    acrylonitrile 131.46
    aniline 61.66
    1,3-propanediol 92.42
    bromobenzene 55.3
    dibromomethane 87.19
    1,1,2,2-tetrachloroethane 161.91
    2-methyl-cyclohexyl acetate 52.42
    tetrabutyl urea 54.41
    diisobutyl methanol 29.77
    2-phenylethanol 73.78
    styrene 33.38
    dioctyl adipate 65.05
    dimethyl sulfate 121.04
    ethyl butyrate 58.86
    methyl lactate 79.35
    butyl lactate 64.41
    diethyl carbonate 50.96
    propanediol butyl ether 137.61
    triethyl orthoformate 49.4
    p-tert-butyltoluene 21.44
    methyl 4-tert-butylbenzoate 94.49
    morpholine 244.78
    tert-butylamine 39.61
    n-dodecanol 30.94
    dimethoxymethane 206.51
    ethylene carbonate 80.73
    cyrene 103.74
    2-ethoxyethyl acetate 136.45
    2-ethylhexyl acetate 47.56
    1,2,4-trichlorobenzene 86.5
    4-methylpyridine 99.75
    dibutyl ether 62.95
    2,6-dimethyl-4-heptanol 29.77
    DEF 108.09
    dimethyl isosorbide 196.12
    tetrachloroethylene 111.18
    eugenol 124.14
    triacetin 139.46
    span 80 107.83
    1,4-butanediol 52.95
    1,1-dichloroethane 87.34
    2-methyl-1-pentanol 53.04
    methyl formate 120.78
    2-methyl-1-butanol 42.45
    n-decane 6.21
    butyronitrile 58.97
    3,7-dimethyl-1-octanol 54.76
    1-chlorooctane 28.24
    1-chlorotetradecane 14.07
    n-nonane 5.17
    undecane 5.1
    tert-butylcyclohexane 5.42
    cyclooctane 1.99
    cyclopentanol 40.79
    tetrahydropyran 95.79
    tert-amyl methyl ether 46.58
    2,5,8-trioxanonane 336.68
    1-hexene 14.22
    2-isopropoxyethanol 132.1
    2,2,2-trifluoroethanol 82.06
    methyl butyrate 83.52

    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