Catalpalactone

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  • Identifiers

    CAS number
    1585-68-8

    Molecular formula
    C15H14O4

    SMILES
    CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 65.32%
    Herbal 57.24%
    Coumarinic 57.1%
    Coconut 45.35%
    Mint 43.03%
    Tobacco 42.18%
    Hay 40.79%
    Spicy 40.17%
    Celery 35.08%
    Phenolic 34.92%

     

    Flavor
    Bitter 86.2%
    Lovage 20.87%
    Ripe apricot 19.92%
    Red fruit 19.84%
    Herbal 19.7%
    Cedarleaf 19.6%
    Parsley 19.27%
    Fenugreek 18.59%
    Seedy 18.5%
    Aniseed 18.46%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.41 (neutral)

    Molecular weight
    258.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    535°C

    Flash point

    • 180.48 ˚C est.

  • Synonyms

    • Catalpalactone
    • 1585-68-8
    • 3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one
    • UNII-P61GH0V29Z
    • P61GH0V29Z
    • 1(3H)-Isobenzofuranone, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-
    • 3-(5,6-Dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-1(3H)-isobenzofuranone
    • 1-PHTHALANACETIC ACID, .ALPHA.-(3-HYDROXY-3-METHYLBUTYLIDENE)-3-OXO-, .DELTA.-LACTONE
    • RefChem:123962
    • CATALPALACTONE, (+-)-
    • 1-PHTHALANACETIC ACID, ALPHA-(3-HYDROXY-3-METHYLBUTYLIDENE)-3-OXO-, DELTA-LACTONE
    • 3-(6,6-Dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)isobenzofuran-1(3H)-one
    • 1-Phthalanacetic acid, alpha-(3-hydroxy-3-methylbutylidene)-3-oxo-, delta-lactone; Phthalide, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-
    • starbld0005844
    • CHEMBL471809
    • orb1682987
    • SCHEMBL28292576
    • CHEBI:80804
    • DTXSID10928201
    • CATALPALACTONE, (+/-)-
    • BAA58568
    • HY-N3548
    • AKOS032948471
    • FS-10437
    • CS-0023815
    • C16929
    • H41084
    • Q27149847
    • 3-(6,6-Dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)-2-benzofuran-1(3H)-one
    • 1-Phthalanacetic acid, -(3-hydroxy-3-methylbutylidene)-3-oxo-, -lactone; Phthalide, 3-(5,6-dihydro-6,6-dimethyl-2-oxo-2H-pyran-3-yl)-
    • 133591-03-4
    • 1585-68-8

  • Applications

    Catalpalactone (CAS 1585-68-8) is primarily used as an intermediate in organic synthesis and, where formulation allows, as an odorant or fragrance ingredient in perfumery and personal care; it can function as a solvent or diluent in industrial formulations; it shows potential as a monomer or comonomer for certain polyester-type polymers; in coatings and inks it may serve as a resin-modifying component or plasticizer; it may also appear in household products or cosmetic formulations as an aroma or solvent carrier, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.74
    methanol 54.01
    isopropanol 29.54
    water 0.1
    ethyl acetate 89.46
    n-propanol 29.44
    acetone 160.88
    n-butanol 31.41
    acetonitrile 116.74
    DMF 564.31
    toluene 20.91
    isobutanol 28.39
    1,4-dioxane 152.79
    methyl acetate 113.83
    THF 247.95
    2-butanone 108.11
    n-pentanol 27.53
    sec-butanol 30.24
    n-hexane 0.43
    ethylene glycol 24.91
    NMP 364.56
    cyclohexane 0.73
    DMSO 294.26
    n-butyl acetate 60.87
    n-octanol 26.53
    chloroform 281.69
    n-propyl acetate 66.02
    acetic acid 129.6
    dichloromethane 210.05
    cyclohexanone 153.42
    propylene glycol 43.11
    isopropyl acetate 64.09
    DMAc 411.76
    2-ethoxyethanol 104.83
    isopentanol 44.09
    n-heptane 0.53
    ethyl formate 62.42
    1,2-dichloroethane 129.18
    n-hexanol 29.47
    2-methoxyethanol 220.19
    isobutyl acetate 52.52
    tetrachloromethane 8.66
    n-pentyl acetate 43.76
    transcutol 504.61
    n-heptanol 22.6
    ethylbenzene 14.48
    MIBK 72.92
    2-propoxyethanol 146.54
    tert-butanol 51.58
    MTBE 31.29
    2-butoxyethanol 76.86
    propionic acid 68.84
    o-xylene 16.53
    formic acid 74.85
    diethyl ether 27.81
    m-xylene 21.59
    p-xylene 22.5
    chlorobenzene 58.19
    dimethyl carbonate 109.6
    n-octane 0.54
    formamide 145.56
    cyclopentanone 232.99
    2-pentanone 87.03
    anisole 72.49
    cyclopentyl methyl ether 72.52
    gamma-butyrolactone 275.68
    1-methoxy-2-propanol 197.19
    pyridine 121.32
    3-pentanone 63.64
    furfural 241.74
    n-dodecane 1.25
    diethylene glycol 164.13
    diisopropyl ether 10.45
    tert-amyl alcohol 42.53
    acetylacetone 166.36
    n-hexadecane 1.49
    acetophenone 93.98
    methyl propionate 112.36
    isopentyl acetate 68.18
    trichloroethylene 358.36
    n-nonanol 26.44
    cyclohexanol 36.05
    benzyl alcohol 71.22
    2-ethylhexanol 22.18
    isooctanol 22.24
    dipropyl ether 19.48
    1,2-dichlorobenzene 70.92
    ethyl lactate 66.93
    propylene carbonate 152.24
    n-methylformamide 187.58
    2-pentanol 25.43
    n-pentane 0.35
    1-propoxy-2-propanol 91.54
    1-methoxy-2-propyl acetate 114.18
    2-(2-methoxypropoxy) propanol 128.57
    mesitylene 12.5
    ε-caprolactone 144.56
    p-cymene 13.26
    epichlorohydrin 351.64
    1,1,1-trichloroethane 83.27
    2-aminoethanol 45.93
    morpholine-4-carbaldehyde 362.9
    sulfolane 329.16
    2,2,4-trimethylpentane 0.84
    2-methyltetrahydrofuran 111.74
    n-hexyl acetate 72.62
    isooctane 0.77
    2-(2-butoxyethoxy)ethanol 166.13
    sec-butyl acetate 48.62
    tert-butyl acetate 75.97
    decalin 1.55
    glycerin 104.37
    diglyme 264.28
    acrylic acid 91.33
    isopropyl myristate 34.07
    n-butyric acid 86.58
    acetyl acetate 80.32
    di(2-ethylhexyl) phthalate 46.88
    ethyl propionate 64.3
    nitromethane 365.0
    1,2-diethoxyethane 91.62
    benzonitrile 92.12
    trioctyl phosphate 31.31
    1-bromopropane 31.51
    gamma-valerolactone 338.96
    n-decanol 21.32
    triethyl phosphate 37.16
    4-methyl-2-pentanol 25.13
    propionitrile 73.27
    vinylene carbonate 151.82
    1,1,2-trichlorotrifluoroethane 245.69
    DMS 108.07
    cumene 12.31
    2-octanol 17.69
    2-hexanone 62.98
    octyl acetate 43.13
    limonene 15.77
    1,2-dimethoxyethane 173.29
    ethyl orthosilicate 31.93
    tributyl phosphate 41.55
    diacetone alcohol 128.97
    N,N-dimethylaniline 50.9
    acrylonitrile 138.33
    aniline 54.78
    1,3-propanediol 70.13
    bromobenzene 53.05
    dibromomethane 91.31
    1,1,2,2-tetrachloroethane 256.39
    2-methyl-cyclohexyl acetate 52.32
    tetrabutyl urea 56.52
    diisobutyl methanol 16.62
    2-phenylethanol 70.89
    styrene 18.92
    dioctyl adipate 56.08
    dimethyl sulfate 189.27
    ethyl butyrate 46.38
    methyl lactate 115.54
    butyl lactate 59.07
    diethyl carbonate 41.76
    propanediol butyl ether 97.75
    triethyl orthoformate 40.83
    p-tert-butyltoluene 13.02
    methyl 4-tert-butylbenzoate 85.3
    morpholine 182.84
    tert-butylamine 18.17
    n-dodecanol 17.05
    dimethoxymethane 238.32
    ethylene carbonate 114.08
    cyrene 127.72
    2-ethoxyethyl acetate 90.34
    2-ethylhexyl acetate 48.75
    1,2,4-trichlorobenzene 90.29
    4-methylpyridine 135.25
    dibutyl ether 25.73
    2,6-dimethyl-4-heptanol 16.62
    DEF 125.14
    dimethyl isosorbide 201.79
    tetrachloroethylene 103.15
    eugenol 93.92
    triacetin 107.66
    span 80 85.14
    1,4-butanediol 29.46
    1,1-dichloroethane 104.41
    2-methyl-1-pentanol 34.05
    methyl formate 162.76
    2-methyl-1-butanol 34.91
    n-decane 1.68
    butyronitrile 59.69
    3,7-dimethyl-1-octanol 32.86
    1-chlorooctane 12.15
    1-chlorotetradecane 6.61
    n-nonane 1.23
    undecane 1.44
    tert-butylcyclohexane 1.43
    cyclooctane 0.36
    cyclopentanol 51.53
    tetrahydropyran 68.54
    tert-amyl methyl ether 29.77
    2,5,8-trioxanonane 203.43
    1-hexene 3.72
    2-isopropoxyethanol 78.72
    2,2,2-trifluoroethanol 71.78
    methyl butyrate 80.36

    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