2(3H)-Benzofuranone, 3-ethylhexahydro-

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  • Identifiers

    CAS number
    54491-17-7

    Molecular formula
    C10H16O2

    SMILES
    CCC1C2CCCCC2OC1=O

  • Odor profile

    Fragrance
    Herbal 60.12%
    Woody 52.06%
    Mint 50.34%
    Spicy 47.7%
    Coconut 47.1%
    Lactonic 45.63%
    Coumarinic 43.41%
    Sweet 42.35%
    Celery 40.02%
    Hay 33.71%

     

    Flavor
    Herbal 36.77%
    Minty 33.35%
    Bitter 30.09%
    Coconut 27.23%
    Fatty 25.36%
    Tonka 24.98%
    Coumarin 22.77%
    Fresh 21.86%
    Celery 21.45%
    Cedarleaf 21.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.96 (neutral)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    276°C

    Flash point

    • 124.99 ˚C est.

  • Synonyms

    • 54491-17-7
    • 2(3H)-Benzofuranone, 3-ethylhexahydro-
    • EINECS 259-185-3
    • 3-Ethylhexahydro-2(3H)-benzofuranone
    • 3-Ethylhexahydro-3H-benzofuran-2-one
    • DTXSID0052203
    • 3-Ethylhexahydrobenzofuran-2(3H)-one
    • DTXCID2030774
    • SCHEMBL20471160
    • WUEULGLRESFOFL-UHFFFAOYSA-N
    • 3-ethyl hexahydro-3H-benzofuran-2-one
    • DB-315422
    • NS00012406
    • 259-185-3

  • Applications

    2(3H)-Benzofuranone, 3-ethylhexahydro- (CAS 54491-17-7) is typically used as a synthetic intermediate in fragrance chemistry, providing a versatile building block for lactone- and heterocycle-containing aroma compounds used in perfumery; it may also be evaluated as an aroma component in flavor formulations. In cosmetics and personal care, it can serve as a fragrance ingredient or intermediate. In household and cleaning products, it contributes to scent profiles in formulations. In industrial manufacturing, it functions as an intermediate to prepare specialty chemicals and lactone-derived monomers for polymers and coatings, and may be used in coatings/inks where fragrance performance is desired. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 592.46
    methanol 891.14
    isopropanol 549.11
    water 4.58
    ethyl acetate 341.3
    n-propanol 520.08
    acetone 507.8
    n-butanol 418.39
    acetonitrile 689.39
    DMF 764.44
    toluene 321.0
    isobutanol 395.01
    1,4-dioxane 744.65
    methyl acetate 396.02
    THF 782.62
    2-butanone 439.69
    n-pentanol 281.56
    sec-butanol 397.4
    n-hexane 23.52
    ethylene glycol 185.73
    NMP 552.08
    cyclohexane 65.82
    DMSO 553.63
    n-butyl acetate 353.39
    n-octanol 263.48
    chloroform 2492.68
    n-propyl acetate 251.48
    acetic acid 483.02
    dichloromethane 1924.41
    cyclohexanone 706.78
    propylene glycol 226.6
    isopropyl acetate 250.89
    DMAc 410.95
    2-ethoxyethanol 348.48
    isopentanol 347.96
    n-heptane 24.9
    ethyl formate 413.54
    1,2-dichloroethane 790.41
    n-hexanol 350.57
    2-methoxyethanol 580.12
    isobutyl acetate 187.7
    tetrachloromethane 307.48
    n-pentyl acetate 291.12
    transcutol 1090.35
    n-heptanol 209.96
    ethylbenzene 167.52
    MIBK 230.7
    2-propoxyethanol 520.16
    tert-butanol 453.87
    MTBE 255.52
    2-butoxyethanol 338.42
    propionic acid 452.3
    o-xylene 199.72
    formic acid 206.71
    diethyl ether 251.78
    m-xylene 229.3
    p-xylene 229.34
    chlorobenzene 662.17
    dimethyl carbonate 169.46
    n-octane 20.38
    formamide 291.84
    cyclopentanone 723.16
    2-pentanone 321.9
    anisole 317.53
    cyclopentyl methyl ether 303.35
    gamma-butyrolactone 826.28
    1-methoxy-2-propanol 430.13
    pyridine 911.83
    3-pentanone 233.97
    furfural 924.21
    n-dodecane 28.76
    diethylene glycol 422.13
    diisopropyl ether 95.47
    tert-amyl alcohol 308.56
    acetylacetone 382.92
    n-hexadecane 32.72
    acetophenone 328.7
    methyl propionate 270.05
    isopentyl acetate 327.12
    trichloroethylene 1657.78
    n-nonanol 216.89
    cyclohexanol 378.94
    benzyl alcohol 329.66
    2-ethylhexanol 180.47
    isooctanol 175.42
    dipropyl ether 140.69
    1,2-dichlorobenzene 598.9
    ethyl lactate 179.85
    propylene carbonate 562.13
    n-methylformamide 522.77
    2-pentanol 259.93
    n-pentane 31.61
    1-propoxy-2-propanol 335.76
    1-methoxy-2-propyl acetate 310.79
    2-(2-methoxypropoxy) propanol 340.07
    mesitylene 158.65
    ε-caprolactone 602.32
    p-cymene 131.38
    epichlorohydrin 918.8
    1,1,1-trichloroethane 734.15
    2-aminoethanol 325.03
    morpholine-4-carbaldehyde 677.27
    sulfolane 774.71
    2,2,4-trimethylpentane 24.46
    2-methyltetrahydrofuran 481.11
    n-hexyl acetate 433.08
    isooctane 24.98
    2-(2-butoxyethoxy)ethanol 433.87
    sec-butyl acetate 175.42
    tert-butyl acetate 240.05
    decalin 40.71
    glycerin 292.2
    diglyme 705.64
    acrylic acid 431.71
    isopropyl myristate 176.35
    n-butyric acid 533.66
    acetyl acetate 268.72
    di(2-ethylhexyl) phthalate 198.69
    ethyl propionate 208.89
    nitromethane 707.25
    1,2-diethoxyethane 339.07
    benzonitrile 719.4
    trioctyl phosphate 141.65
    1-bromopropane 415.76
    gamma-valerolactone 819.97
    n-decanol 164.59
    triethyl phosphate 128.42
    4-methyl-2-pentanol 165.24
    propionitrile 607.26
    vinylene carbonate 646.28
    1,1,2-trichlorotrifluoroethane 612.17
    DMS 301.36
    cumene 130.67
    2-octanol 170.03
    2-hexanone 255.53
    octyl acetate 229.24
    limonene 151.13
    1,2-dimethoxyethane 487.14
    ethyl orthosilicate 115.41
    tributyl phosphate 156.34
    diacetone alcohol 270.15
    N,N-dimethylaniline 203.26
    acrylonitrile 807.66
    aniline 413.27
    1,3-propanediol 401.19
    bromobenzene 740.53
    dibromomethane 1182.32
    1,1,2,2-tetrachloroethane 1204.39
    2-methyl-cyclohexyl acetate 211.14
    tetrabutyl urea 194.74
    diisobutyl methanol 117.85
    2-phenylethanol 346.27
    styrene 222.15
    dioctyl adipate 236.16
    dimethyl sulfate 246.12
    ethyl butyrate 219.34
    methyl lactate 215.25
    butyl lactate 242.32
    diethyl carbonate 180.91
    propanediol butyl ether 358.28
    triethyl orthoformate 159.07
    p-tert-butyltoluene 120.48
    methyl 4-tert-butylbenzoate 333.0
    morpholine 702.16
    tert-butylamine 285.38
    n-dodecanol 129.4
    dimethoxymethane 378.76
    ethylene carbonate 512.68
    cyrene 262.11
    2-ethoxyethyl acetate 326.24
    2-ethylhexyl acetate 235.81
    1,2,4-trichlorobenzene 619.67
    4-methylpyridine 770.56
    dibutyl ether 203.73
    2,6-dimethyl-4-heptanol 117.85
    DEF 319.89
    dimethyl isosorbide 464.48
    tetrachloroethylene 789.71
    eugenol 356.5
    triacetin 348.17
    span 80 314.35
    1,4-butanediol 205.04
    1,1-dichloroethane 917.52
    2-methyl-1-pentanol 243.38
    methyl formate 428.66
    2-methyl-1-butanol 319.12
    n-decane 40.33
    butyronitrile 533.89
    3,7-dimethyl-1-octanol 229.65
    1-chlorooctane 175.88
    1-chlorotetradecane 80.52
    n-nonane 36.55
    undecane 33.18
    tert-butylcyclohexane 36.05
    cyclooctane 23.87
    cyclopentanol 438.21
    tetrahydropyran 534.07
    tert-amyl methyl ether 169.59
    2,5,8-trioxanonane 517.65
    1-hexene 105.72
    2-isopropoxyethanol 256.35
    2,2,2-trifluoroethanol 196.83
    methyl butyrate 281.81

    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