1(3H)-Isobenzofuranone, 3-butylhexahydro-

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  • Identifiers

    CAS number
    3553-34-2

    Molecular formula
    C12H20O2

    SMILES
    CCCCC1C2CCCCC2C(=O)O1

  • Odor profile

    Jasmin 60.35%
    Herbal 58.79%
    Floral 58.33%
    Green 57.97%
    Lactonic 55.74%
    Coconut 50.08%
    Spicy 44.53%
    Celery 42.94%
    Woody 42.12%
    Sweet 40.0%

    Scent© AI

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.13 (weak base)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    298°C

    Flash point est.
    135.15 ˚C

  • Synonyms

    • (3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone
    • 3-butylhexahydrophthalide
    • 1(3H)-Isobenzofuranone, 3-butylhexahydro-
    • Hexahydro-3-butylphthalide
    • 3,n-Butylhexahydrophthalide
    • Phthalide, 3-butylhexahydro-
    • SCHEMBL1279424
    • CHEBI:172047
    • TZRMFZSOOVBPPN-UHFFFAOYSA-N
    • 3-butylhexahydroisobenzofuran-1(3H)-one
    • 3-butyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzouran-1-one
    • 3-butyl-3a,4,5,6,7,7a-hexahydro-3H-isobenzofuran-1-one
    • Cyclohexanecarboxylic acid, 2-(1-hydroxypentyl)-, .gamma.-lactone

  • Applications

    The application potential of 1(3H)-Isobenzofuranone, 3-butylhexahydro- (a saturated phthalide lactone) centers on: (1) fragrance use—as a modifier/fixative with green celery, soft woody–musky and warm lactonic facets for fine fragrances, soaps, shampoos, detergents, air care and candles, benefiting from better heat/oxidative stability than unsaturated phthalides; (2) flavor use at trace levels to support celery/lovage, soup–bouillon and savory snacks while rounding creamy–dairy/fruit-lactone notes (matrix- and dose-dependent), subject to local regulatory approval; (3) organic intermediate in fine chemicals and medicinal chemistry—the lactone scaffold enables convenient ring opening/re-esterification and selective hydrogenation/oxidation to access phthalide derivatives; (4) research and QC—as an aroma reference and GC–MS/LC–MS standard in essential-oil/blend profiling; (5) precursor for controlled-release pro-fragrances or functional polymer derivatives for fabric and air-care. Specific deployment should consider purity, formulation stability, substrate compatibility, and sector regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2988.05
    methanol 3145.89
    isopropanol 3078.19
    water 0.74
    ethyl acetate 2688.8
    n-propanol 2690.8
    acetone 3122.3
    n-butanol 2433.96
    acetonitrile 2743.92
    DMF 2783.37
    toluene 1462.29
    isobutanol 2304.58
    1,4-dioxane 3757.55
    methyl acetate 2066.61
    THF 3851.72
    2-butanone 2521.0
    n-pentanol 1339.22
    sec-butanol 2167.46
    n-hexane 143.32
    ethylene glycol 338.31
    NMP 1573.79
    cyclohexane 418.93
    DMSO 1737.96
    n-butyl acetate 2274.96
    n-octanol 633.45
    chloroform 7933.3
    n-propyl acetate 1439.21
    acetic acid 1916.49
    dichloromethane 5867.64
    cyclohexanone 3517.47
    propylene glycol 563.8
    isopropyl acetate 1951.43
    DMAc 1490.39
    2-ethoxyethanol 1388.43
    isopentanol 2074.84
    n-heptane 69.4
    ethyl formate 1852.53
    1,2-dichloroethane 3444.04
    n-hexanol 1608.33
    2-methoxyethanol 2514.62
    isobutyl acetate 1014.69
    tetrachloromethane 888.02
    n-pentyl acetate 1291.52
    transcutol 4997.62
    n-heptanol 606.99
    ethylbenzene 611.85
    MIBK 1330.35
    2-propoxyethanol 2039.04
    tert-butanol 2355.08
    MTBE 2173.22
    2-butoxyethanol 1035.7
    propionic acid 1586.05
    o-xylene 644.84
    formic acid 507.12
    diethyl ether 2275.7
    m-xylene 795.3
    p-xylene 798.91
    chlorobenzene 2343.76
    dimethyl carbonate 643.87
    n-octane 42.93
    formamide 780.62
    cyclopentanone 3065.54
    2-pentanone 2276.77
    anisole 1143.56
    cyclopentyl methyl ether 1693.42
    gamma-butyrolactone 3124.26
    1-methoxy-2-propanol 1867.89
    pyridine 4016.71
    3-pentanone 1394.3
    furfural 2591.62
    n-dodecane 46.72
    diethylene glycol 1254.51
    diisopropyl ether 681.87
    tert-amyl alcohol 1559.73
    acetylacetone 1929.83
    n-hexadecane 57.1
    acetophenone 1020.13
    methyl propionate 1535.42
    isopentyl acetate 1985.01
    trichloroethylene 5841.9
    n-nonanol 512.6
    cyclohexanol 2052.7
    benzyl alcohol 1075.04
    2-ethylhexanol 768.1
    isooctanol 517.29
    dipropyl ether 650.85
    1,2-dichlorobenzene 1751.74
    ethyl lactate 505.46
    propylene carbonate 2048.25
    n-methylformamide 1749.25
    2-pentanol 1644.18
    n-pentane 173.08
    1-propoxy-2-propanol 1405.42
    1-methoxy-2-propyl acetate 1505.25
    2-(2-methoxypropoxy) propanol 858.15
    mesitylene 495.29
    ε-caprolactone 3007.83
    p-cymene 327.29
    epichlorohydrin 3644.1
    1,1,1-trichloroethane 2872.62
    2-aminoethanol 906.52
    morpholine-4-carbaldehyde 2090.74
    sulfolane 2072.1
    2,2,4-trimethylpentane 89.21
    2-methyltetrahydrofuran 3028.16
    n-hexyl acetate 1644.82
    isooctane 86.94
    2-(2-butoxyethoxy)ethanol 1336.96
    sec-butyl acetate 1054.91
    tert-butyl acetate 1417.37
    decalin 141.65
    glycerin 652.86
    diglyme 2257.7
    acrylic acid 1209.61
    isopropyl myristate 489.02
    n-butyric acid 2970.8
    acetyl acetate 1436.41
    di(2-ethylhexyl) phthalate 450.91
    ethyl propionate 1045.26
    nitromethane 2522.12
    1,2-diethoxyethane 1894.84
    benzonitrile 2281.85
    trioctyl phosphate 313.62
    1-bromopropane 2098.08
    gamma-valerolactone 3384.34
    n-decanol 350.12
    triethyl phosphate 339.0
    4-methyl-2-pentanol 845.44
    propionitrile 2609.0
    vinylene carbonate 1991.64
    1,1,2-trichlorotrifluoroethane 1924.03
    DMS 1077.93
    cumene 380.65
    2-octanol 476.86
    2-hexanone 1362.8
    octyl acetate 631.34
    limonene 440.65
    1,2-dimethoxyethane 2275.91
    ethyl orthosilicate 337.97
    tributyl phosphate 419.44
    diacetone alcohol 1176.85
    N,N-dimethylaniline 573.55
    acrylonitrile 2694.18
    aniline 1792.15
    1,3-propanediol 1576.96
    bromobenzene 2564.64
    dibromomethane 3874.97
    1,1,2,2-tetrachloroethane 4527.16
    2-methyl-cyclohexyl acetate 649.34
    tetrabutyl urea 471.83
    diisobutyl methanol 423.87
    2-phenylethanol 1165.19
    styrene 939.69
    dioctyl adipate 591.73
    dimethyl sulfate 621.84
    ethyl butyrate 977.98
    methyl lactate 688.51
    butyl lactate 802.82
    diethyl carbonate 664.82
    propanediol butyl ether 1008.63
    triethyl orthoformate 627.92
    p-tert-butyltoluene 291.82
    methyl 4-tert-butylbenzoate 735.66
    morpholine 4014.14
    tert-butylamine 1399.55
    n-dodecanol 257.82
    dimethoxymethane 1711.66
    ethylene carbonate 1932.42
    cyrene 553.55
    2-ethoxyethyl acetate 1558.15
    2-ethylhexyl acetate 1358.63
    1,2,4-trichlorobenzene 1800.05
    4-methylpyridine 3705.03
    dibutyl ether 906.72
    2,6-dimethyl-4-heptanol 423.87
    DEF 1949.98
    dimethyl isosorbide 1178.39
    tetrachloroethylene 2788.85
    eugenol 801.74
    triacetin 962.12
    span 80 797.81
    1,4-butanediol 573.1
    1,1-dichloroethane 4297.8
    2-methyl-1-pentanol 1148.76
    methyl formate 1205.44
    2-methyl-1-butanol 1823.59
    n-decane 79.99
    butyronitrile 3026.34
    3,7-dimethyl-1-octanol 674.42
    1-chlorooctane 441.71
    1-chlorotetradecane 163.27
    n-nonane 74.78
    undecane 58.22
    tert-butylcyclohexane 115.85
    cyclooctane 109.29
    cyclopentanol 1935.31
    tetrahydropyran 4251.78
    tert-amyl methyl ether 1030.93
    2,5,8-trioxanonane 1335.87
    1-hexene 701.08
    2-isopropoxyethanol 1011.05
    2,2,2-trifluoroethanol 561.38
    methyl butyrate 1606.65

    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

Botanical

Name CAS Botanical Proportion
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 0.1%
Celery seed (India) 2 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.48%
Celery seed (Egypt) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.12%