Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)-furanone

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  • Identifiers

    CAS number
    5561-08-0

    Molecular formula
    C10H18O2

    SMILES
    CC1CC(=O)OC1CCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 48.17%
    Spicy 47.07%
    Lactonic 46.48%
    Floral 44.51%
    Mint 42.03%
    Woody 40.95%
    Sweet 36.7%
    Celery 36.25%
    Coconut 34.54%
    Jasmin 34.15%

     

    Flavor
    Herbal 44.24%
    Minty 41.4%
    Green 34.16%
    Spice 30.73%
    Coconut 29.33%
    Fresh 28.77%
    Celery 26.31%
    Sweet 26.04%
    Oily 24.99%
    Peach 24.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.39 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    270°C

    Flash point

    • 89.97 ˚C est.

  • Synonyms

    • 5561-08-0
    • 2(3H)-Furanone, dihydro-4-methyl-5-(3-methylbutyl)-
    • EINECS 226-935-6
    • UNII-WGX31S9DA1
    • WGX31S9DA1
    • DTXSID80863559
    • 4,5-Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)furanone
    • 4,5-Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)-furanone
    • Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)-furanone
    • RefChem:133700
    • DTXCID30812158
    • Octanoic acid, 4-hydroxy-3,7-dimethyl-, .gamma.-lactone
    • OCTANOIC ACID, 4-HYDROXY-3,7-DIMETHYL-, GAMMA-LACTONE
    • 226-935-6
    • 4-methyl-5-(3-methylbutyl)oxolan-2-one
    • Dihydro-4-methyl-5-(3-methylbutyl)furan-2(3H)-one
    • SCHEMBL10764470
    • IENYEYYNDKAHNV-UHFFFAOYSA-N
    • NS00012245
    • 5561-08-0

  • Applications

    Chemical name: Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)-furanone; CAS 5561-08-0. It is primarily used as a fragrance ingredient in perfumery and personal care, delivering fruity, mildly creamy notes and often acting as an odorant and fixative to improve and prolong scent. The compound is commonly evaluated as a flavor/aroma intermediate in flavor formulations. It is also employed in household products such as air fresheners and cleaners to impart aroma. In industrial manufacturing, it serves as a building block for the synthesis of related fragrance materials and is used in cosmetics formulation development, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1236.84
    methanol 1457.15
    isopropanol 1022.75
    water 1.73
    ethyl acetate 513.15
    n-propanol 862.55
    acetone 748.12
    n-butanol 825.62
    acetonitrile 647.21
    DMF 675.3
    toluene 375.93
    isobutanol 672.83
    1,4-dioxane 1005.41
    methyl acetate 481.09
    THF 1312.08
    2-butanone 604.88
    n-pentanol 590.82
    sec-butanol 773.14
    n-hexane 85.33
    ethylene glycol 185.63
    NMP 638.91
    cyclohexane 128.65
    DMSO 707.31
    n-butyl acetate 618.99
    n-octanol 298.91
    chloroform 2494.51
    n-propyl acetate 368.99
    acetic acid 818.5
    dichloromethane 1610.33
    cyclohexanone 869.74
    propylene glycol 363.91
    isopropyl acetate 381.08
    DMAc 551.28
    2-ethoxyethanol 490.52
    isopentanol 755.0
    n-heptane 38.73
    ethyl formate 438.54
    1,2-dichloroethane 731.12
    n-hexanol 712.45
    2-methoxyethanol 802.1
    isobutyl acetate 301.04
    tetrachloromethane 335.35
    n-pentyl acetate 315.3
    transcutol 1504.26
    n-heptanol 284.99
    ethylbenzene 226.59
    MIBK 348.28
    2-propoxyethanol 775.4
    tert-butanol 973.86
    MTBE 647.13
    2-butoxyethanol 441.47
    propionic acid 583.59
    o-xylene 236.89
    formic acid 268.69
    diethyl ether 485.1
    m-xylene 266.19
    p-xylene 326.04
    chlorobenzene 562.36
    dimethyl carbonate 135.28
    n-octane 19.86
    formamide 302.62
    cyclopentanone 834.82
    2-pentanone 499.05
    anisole 414.37
    cyclopentyl methyl ether 498.71
    gamma-butyrolactone 860.41
    1-methoxy-2-propanol 659.57
    pyridine 864.0
    3-pentanone 287.63
    furfural 888.02
    n-dodecane 19.24
    diethylene glycol 504.52
    diisopropyl ether 162.28
    tert-amyl alcohol 757.16
    acetylacetone 485.17
    n-hexadecane 22.52
    acetophenone 376.91
    methyl propionate 318.02
    isopentyl acetate 554.41
    trichloroethylene 1531.55
    n-nonanol 248.05
    cyclohexanol 649.26
    benzyl alcohol 400.44
    2-ethylhexanol 360.95
    isooctanol 232.65
    dipropyl ether 260.7
    1,2-dichlorobenzene 473.0
    ethyl lactate 198.2
    propylene carbonate 638.56
    n-methylformamide 429.93
    2-pentanol 551.26
    n-pentane 71.52
    1-propoxy-2-propanol 568.39
    1-methoxy-2-propyl acetate 457.15
    2-(2-methoxypropoxy) propanol 415.16
    mesitylene 170.22
    ε-caprolactone 756.34
    p-cymene 154.82
    epichlorohydrin 954.47
    1,1,1-trichloroethane 882.84
    2-aminoethanol 445.7
    morpholine-4-carbaldehyde 693.69
    sulfolane 794.84
    2,2,4-trimethylpentane 48.72
    2-methyltetrahydrofuran 977.15
    n-hexyl acetate 497.61
    isooctane 40.47
    2-(2-butoxyethoxy)ethanol 569.73
    sec-butyl acetate 286.04
    tert-butyl acetate 385.83
    decalin 68.59
    glycerin 369.68
    diglyme 854.4
    acrylic acid 461.6
    isopropyl myristate 172.13
    n-butyric acid 881.62
    acetyl acetate 358.13
    di(2-ethylhexyl) phthalate 203.91
    ethyl propionate 263.22
    nitromethane 768.28
    1,2-diethoxyethane 471.1
    benzonitrile 600.14
    trioctyl phosphate 139.67
    1-bromopropane 553.13
    gamma-valerolactone 1010.65
    n-decanol 175.7
    triethyl phosphate 147.91
    4-methyl-2-pentanol 331.11
    propionitrile 552.6
    vinylene carbonate 581.91
    1,1,2-trichlorotrifluoroethane 770.45
    DMS 293.93
    cumene 172.1
    2-octanol 208.19
    2-hexanone 419.71
    octyl acetate 227.31
    limonene 213.2
    1,2-dimethoxyethane 766.21
    ethyl orthosilicate 153.44
    tributyl phosphate 180.86
    diacetone alcohol 447.83
    N,N-dimethylaniline 271.2
    acrylonitrile 575.16
    aniline 501.41
    1,3-propanediol 609.68
    bromobenzene 585.65
    dibromomethane 1160.1
    1,1,2,2-tetrachloroethane 1301.81
    2-methyl-cyclohexyl acetate 296.73
    tetrabutyl urea 193.84
    diisobutyl methanol 191.84
    2-phenylethanol 444.68
    styrene 282.29
    dioctyl adipate 244.37
    dimethyl sulfate 200.38
    ethyl butyrate 325.91
    methyl lactate 231.83
    butyl lactate 297.49
    diethyl carbonate 227.68
    propanediol butyl ether 506.4
    triethyl orthoformate 222.97
    p-tert-butyltoluene 148.5
    methyl 4-tert-butylbenzoate 319.31
    morpholine 1206.8
    tert-butylamine 641.9
    n-dodecanol 128.52
    dimethoxymethane 383.06
    ethylene carbonate 494.33
    cyrene 311.98
    2-ethoxyethyl acetate 383.78
    2-ethylhexyl acetate 416.28
    1,2,4-trichlorobenzene 568.97
    4-methylpyridine 836.25
    dibutyl ether 263.57
    2,6-dimethyl-4-heptanol 191.84
    DEF 424.06
    dimethyl isosorbide 523.79
    tetrachloroethylene 802.34
    eugenol 349.47
    triacetin 392.57
    span 80 413.14
    1,4-butanediol 269.92
    1,1-dichloroethane 1016.58
    2-methyl-1-pentanol 548.44
    methyl formate 302.37
    2-methyl-1-butanol 641.89
    n-decane 33.31
    butyronitrile 696.32
    3,7-dimethyl-1-octanol 325.6
    1-chlorooctane 168.35
    1-chlorotetradecane 62.85
    n-nonane 30.66
    undecane 24.06
    tert-butylcyclohexane 67.3
    cyclooctane 37.45
    cyclopentanol 692.06
    tetrahydropyran 1036.78
    tert-amyl methyl ether 395.21
    2,5,8-trioxanonane 574.9
    1-hexene 357.6
    2-isopropoxyethanol 393.9
    2,2,2-trifluoroethanol 234.36
    methyl butyrate 406.59

    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