Hexyl levulinate

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  • Identifiers

    CAS number
    24431-34-3

    Molecular formula
    C11H20O3

    SMILES
    CCCCCCOC(=O)CCC(=O)C

  • Odor profile

    Fruity 91.19%
    Caramellic 56.14%
    Sweet 53.44%
    Herbal 53.1%
    Winey 52.81%
    Green 52.49%
    Oily 47.61%
    Waxy 42.8%
    Floral 41.32%
    Fatty 38.92%

    Scent© AI

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.31 (weak base)

    Molecular weight
    200.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    266°C

    Flash point est.
    119.44 ˚C

  • Synonyms

    • hexyl levulinate
    • 1-Hexyl Levulinate
    • hexyl 4-oxopentanoate
    • 24431-34-3
    • SCHEMBL1685026
    • 4-oxo-pentanoic acid hexyl ester
    • HBBVKEXMLPMFQQ-UHFFFAOYSA-N
    • DTXSID201347481
    • Q63408613

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1990.34
    methanol 2901.65
    isopropanol 1145.16
    water 0.94
    ethyl acetate 1010.18
    n-propanol 926.43
    acetone 1467.68
    n-butanol 763.53
    acetonitrile 1283.34
    DMF 1616.98
    toluene 256.77
    isobutanol 603.83
    1,4-dioxane 1338.08
    methyl acetate 857.34
    THF 1522.76
    2-butanone 899.33
    n-pentanol 607.32
    sec-butanol 760.78
    n-hexane 45.27
    ethylene glycol 217.41
    NMP 996.03
    cyclohexane 49.08
    DMSO 1964.09
    n-butyl acetate 669.05
    n-octanol 158.79
    chloroform 1552.8
    n-propyl acetate 584.07
    acetic acid 1366.87
    dichloromethane 1515.93
    cyclohexanone 1083.91
    propylene glycol 321.21
    isopropyl acetate 625.74
    DMAc 1521.39
    2-ethoxyethanol 1103.01
    isopentanol 698.7
    n-heptane 14.1
    ethyl formate 605.19
    1,2-dichloroethane 984.34
    n-hexanol 417.22
    2-methoxyethanol 1618.64
    isobutyl acetate 412.66
    tetrachloromethane 160.34
    n-pentyl acetate 308.84
    transcutol 2706.43
    n-heptanol 141.07
    ethylbenzene 183.01
    MIBK 470.83
    2-propoxyethanol 840.48
    tert-butanol 1249.63
    MTBE 835.97
    2-butoxyethanol 407.67
    propionic acid 664.49
    o-xylene 190.97
    formic acid 498.65
    diethyl ether 726.57
    m-xylene 190.68
    p-xylene 246.86
    chlorobenzene 404.02
    dimethyl carbonate 196.79
    n-octane 8.02
    formamide 714.16
    cyclopentanone 1030.81
    2-pentanone 734.26
    anisole 478.71
    cyclopentyl methyl ether 593.51
    gamma-butyrolactone 1135.72
    1-methoxy-2-propanol 1009.45
    pyridine 1003.6
    3-pentanone 415.25
    furfural 1036.2
    n-dodecane 8.98
    diethylene glycol 640.08
    diisopropyl ether 157.95
    tert-amyl alcohol 878.83
    acetylacetone 918.32
    n-hexadecane 10.4
    acetophenone 456.43
    methyl propionate 529.78
    isopentyl acetate 631.71
    trichloroethylene 1632.18
    n-nonanol 142.42
    cyclohexanol 557.65
    benzyl alcohol 433.72
    2-ethylhexanol 238.1
    isooctanol 125.24
    dipropyl ether 217.19
    1,2-dichlorobenzene 383.73
    ethyl lactate 237.2
    propylene carbonate 630.21
    n-methylformamide 778.17
    2-pentanol 451.1
    n-pentane 27.08
    1-propoxy-2-propanol 526.72
    1-methoxy-2-propyl acetate 585.18
    2-(2-methoxypropoxy) propanol 475.8
    mesitylene 110.04
    ε-caprolactone 983.3
    p-cymene 92.21
    epichlorohydrin 1343.55
    1,1,1-trichloroethane 783.31
    2-aminoethanol 550.72
    morpholine-4-carbaldehyde 1182.9
    sulfolane 1138.47
    2,2,4-trimethylpentane 24.67
    2-methyltetrahydrofuran 1075.59
    n-hexyl acetate 436.07
    isooctane 17.32
    2-(2-butoxyethoxy)ethanol 667.83
    sec-butyl acetate 438.0
    tert-butyl acetate 618.87
    decalin 46.14
    glycerin 407.33
    diglyme 1219.29
    acrylic acid 491.2
    isopropyl myristate 142.71
    n-butyric acid 1034.7
    acetyl acetate 574.12
    di(2-ethylhexyl) phthalate 165.08
    ethyl propionate 456.28
    nitromethane 1844.27
    1,2-diethoxyethane 745.25
    benzonitrile 528.84
    trioctyl phosphate 100.61
    1-bromopropane 531.07
    gamma-valerolactone 1486.33
    n-decanol 98.41
    triethyl phosphate 167.95
    4-methyl-2-pentanol 249.39
    propionitrile 670.98
    vinylene carbonate 573.39
    1,1,2-trichlorotrifluoroethane 994.39
    DMS 361.04
    cumene 127.09
    2-octanol 103.8
    2-hexanone 578.12
    octyl acetate 176.91
    limonene 143.3
    1,2-dimethoxyethane 1620.17
    ethyl orthosilicate 171.85
    tributyl phosphate 161.07
    diacetone alcohol 672.62
    N,N-dimethylaniline 310.06
    acrylonitrile 794.69
    aniline 434.3
    1,3-propanediol 823.46
    bromobenzene 426.72
    dibromomethane 932.89
    1,1,2,2-tetrachloroethane 1462.89
    2-methyl-cyclohexyl acetate 299.45
    tetrabutyl urea 194.52
    diisobutyl methanol 122.93
    2-phenylethanol 350.57
    styrene 268.97
    dioctyl adipate 254.43
    dimethyl sulfate 337.92
    ethyl butyrate 389.61
    methyl lactate 270.04
    butyl lactate 270.5
    diethyl carbonate 264.03
    propanediol butyl ether 420.94
    triethyl orthoformate 255.2
    p-tert-butyltoluene 89.88
    methyl 4-tert-butylbenzoate 308.67
    morpholine 1787.01
    tert-butylamine 626.29
    n-dodecanol 70.78
    dimethoxymethane 750.79
    ethylene carbonate 510.29
    cyrene 368.24
    2-ethoxyethyl acetate 494.16
    2-ethylhexyl acetate 456.58
    1,2,4-trichlorobenzene 464.59
    4-methylpyridine 1015.37
    dibutyl ether 256.02
    2,6-dimethyl-4-heptanol 122.93
    DEF 849.86
    dimethyl isosorbide 651.3
    tetrachloroethylene 854.77
    eugenol 330.85
    triacetin 461.32
    span 80 372.07
    1,4-butanediol 342.13
    1,1-dichloroethane 956.73
    2-methyl-1-pentanol 568.54
    methyl formate 489.91
    2-methyl-1-butanol 595.53
    n-decane 15.38
    butyronitrile 778.09
    3,7-dimethyl-1-octanol 207.57
    1-chlorooctane 96.52
    1-chlorotetradecane 35.07
    n-nonane 13.94
    undecane 11.23
    tert-butylcyclohexane 43.22
    cyclooctane 12.24
    cyclopentanol 547.02
    tetrahydropyran 1090.75
    tert-amyl methyl ether 558.32
    2,5,8-trioxanonane 813.63
    1-hexene 266.29
    2-isopropoxyethanol 681.63
    2,2,2-trifluoroethanol 305.32
    methyl butyrate 717.26

    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