Benzyl levulinate

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  • Identifiers

    CAS number
    6939-75-9

    Molecular formula
    C12H14O3

    SMILES
    CC(=O)CCC(=O)OCC1=CC=CC=C1

  • Odor profile

    Fruity 90.49%
    Sweet 74.39%
    Caramellic 68.12%
    Floral 49.47%
    Balsamic 42.26%
    Berry 39.73%
    Creamy 34.28%
    Honey 33.94%
    Spicy 32.94%
    Buttery 32.82%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    Molecular weight
    206.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    309°C

    Flash point est.
    152.7 ˚C

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Benzyl levulinate
    • benzyl 4-oxopentanoate
    • 6939-75-9
    • Pentanoic acid, 4-oxo-, phenylmethyl ester
    • AM34X4Q295
    • BENZYL LAEVULINATE
    • EINECS 230-075-7
    • NSC-57643
    • 71484-87-2
    • NSC-406336
    • AI3-02320
    • FEMA NO. 4623
    • DTXSID90219508
    • NSC 57643
    • NSC 406336
    • Benzyl 4-oxovalerate
    • UNII-AM34X4Q295
    • levulinate benzyl ester
    • PHENETHYL LEVULINATE
    • SCHEMBL4244700
    • DTXCID70141999
    • 4-Oxo-pentanoic acid benzyl ester
    • NSC57643
    • MFCD00062778
    • NSC406336
    • AKOS024318907
    • MM06663
    • DB-124547
    • CS-0258721
    • NS00022699
    • EN300-7106827
    • A1-44477
    • Methyl 2,3:4,6-di-O-benzylidene-?-D-mannopyranoside
    • Q27273997
    • Z291879514

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 310.69
    methanol 509.87
    isopropanol 153.8
    water 2.09
    ethyl acetate 255.65
    n-propanol 144.91
    acetone 103.2
    n-butanol 109.04
    acetonitrile 339.33
    DMF 149.9
    toluene 31.29
    isobutanol 78.52
    1,4-dioxane 444.61
    methyl acetate 285.96
    THF 224.82
    2-butanone 172.83
    n-pentanol 114.76
    sec-butanol 119.01
    n-hexane 1.04
    ethylene glycol 73.62
    NMP 55.74
    cyclohexane 1.66
    DMSO 276.54
    n-butyl acetate 90.45
    n-octanol 30.04
    chloroform 330.74
    n-propyl acetate 123.53
    acetic acid 223.04
    dichloromethane 360.75
    cyclohexanone 96.39
    propylene glycol 97.42
    isopropyl acetate 95.53
    DMAc 382.29
    2-ethoxyethanol 392.9
    isopentanol 89.33
    n-heptane 1.29
    ethyl formate 147.46
    1,2-dichloroethane 184.12
    n-hexanol 62.01
    2-methoxyethanol 456.89
    isobutyl acetate 66.71
    tetrachloromethane 12.91
    n-pentyl acetate 35.62
    transcutol 841.23
    n-heptanol 26.45
    ethylbenzene 38.44
    MIBK 60.56
    2-propoxyethanol 193.3
    tert-butanol 156.7
    MTBE 94.27
    2-butoxyethanol 90.88
    propionic acid 128.21
    o-xylene 28.2
    formic acid 161.0
    diethyl ether 103.19
    m-xylene 20.77
    p-xylene 45.02
    chlorobenzene 59.02
    dimethyl carbonate 77.05
    n-octane 1.01
    formamide 319.71
    cyclopentanone 80.42
    2-pentanone 82.66
    anisole 162.33
    cyclopentyl methyl ether 51.07
    gamma-butyrolactone 156.94
    1-methoxy-2-propanol 236.4
    pyridine 216.46
    3-pentanone 74.51
    furfural 221.5
    n-dodecane 1.69
    diethylene glycol 206.54
    diisopropyl ether 16.47
    tert-amyl alcohol 126.41
    acetylacetone 139.31
    n-hexadecane 1.86
    acetophenone 132.12
    methyl propionate 143.29
    isopentyl acetate 86.16
    trichloroethylene 337.41
    n-nonanol 29.49
    cyclohexanol 50.67
    benzyl alcohol 126.49
    2-ethylhexanol 37.34
    isooctanol 23.08
    dipropyl ether 34.61
    1,2-dichlorobenzene 64.39
    ethyl lactate 65.28
    propylene carbonate 104.26
    n-methylformamide 151.51
    2-pentanol 56.29
    n-pentane 0.68
    1-propoxy-2-propanol 109.75
    1-methoxy-2-propyl acetate 125.55
    2-(2-methoxypropoxy) propanol 139.41
    mesitylene 12.19
    ε-caprolactone 123.84
    p-cymene 18.36
    epichlorohydrin 292.7
    1,1,1-trichloroethane 90.54
    2-aminoethanol 147.34
    morpholine-4-carbaldehyde 261.96
    sulfolane 112.03
    2,2,4-trimethylpentane 1.88
    2-methyltetrahydrofuran 126.18
    n-hexyl acetate 58.15
    isooctane 1.06
    2-(2-butoxyethoxy)ethanol 184.25
    sec-butyl acetate 84.33
    tert-butyl acetate 87.34
    decalin 3.79
    glycerin 126.19
    diglyme 385.79
    acrylic acid 102.48
    isopropyl myristate 26.97
    n-butyric acid 151.42
    acetyl acetate 136.37
    di(2-ethylhexyl) phthalate 34.47
    ethyl propionate 109.66
    nitromethane 414.57
    1,2-diethoxyethane 177.17
    benzonitrile 123.02
    trioctyl phosphate 18.02
    1-bromopropane 62.22
    gamma-valerolactone 223.72
    n-decanol 22.7
    triethyl phosphate 46.72
    4-methyl-2-pentanol 33.83
    propionitrile 157.32
    vinylene carbonate 119.68
    1,1,2-trichlorotrifluoroethane 198.63
    DMS 90.8
    cumene 25.8
    2-octanol 16.83
    2-hexanone 92.16
    octyl acetate 32.69
    limonene 20.15
    1,2-dimethoxyethane 497.49
    ethyl orthosilicate 44.78
    tributyl phosphate 28.82
    diacetone alcohol 123.47
    N,N-dimethylaniline 93.43
    acrylonitrile 206.86
    aniline 78.18
    1,3-propanediol 207.24
    bromobenzene 54.93
    dibromomethane 165.65
    1,1,2,2-tetrachloroethane 254.77
    2-methyl-cyclohexyl acetate 62.1
    tetrabutyl urea 39.98
    diisobutyl methanol 21.97
    2-phenylethanol 82.15
    styrene 52.45
    dioctyl adipate 51.73
    dimethyl sulfate 98.51
    ethyl butyrate 83.53
    methyl lactate 77.05
    butyl lactate 42.71
    diethyl carbonate 74.35
    propanediol butyl ether 96.66
    triethyl orthoformate 61.74
    p-tert-butyltoluene 15.93
    methyl 4-tert-butylbenzoate 75.6
    morpholine 421.95
    tert-butylamine 60.23
    n-dodecanol 17.95
    dimethoxymethane 201.9
    ethylene carbonate 97.95
    cyrene 97.16
    2-ethoxyethyl acetate 93.9
    2-ethylhexyl acetate 63.15
    1,2,4-trichlorobenzene 81.6
    4-methylpyridine 166.13
    dibutyl ether 43.5
    2,6-dimethyl-4-heptanol 21.97
    DEF 137.37
    dimethyl isosorbide 182.64
    tetrachloroethylene 129.21
    eugenol 87.71
    triacetin 99.83
    span 80 77.04
    1,4-butanediol 104.3
    1,1-dichloroethane 125.03
    2-methyl-1-pentanol 100.43
    methyl formate 114.95
    2-methyl-1-butanol 80.11
    n-decane 2.48
    butyronitrile 133.48
    3,7-dimethyl-1-octanol 37.62
    1-chlorooctane 14.75
    1-chlorotetradecane 7.04
    n-nonane 1.95
    undecane 1.98
    tert-butylcyclohexane 3.67
    cyclooctane 0.62
    cyclopentanol 44.4
    tetrahydropyran 143.1
    tert-amyl methyl ether 70.82
    2,5,8-trioxanonane 286.79
    1-hexene 14.0
    2-isopropoxyethanol 210.08
    2,2,2-trifluoroethanol 78.01
    methyl butyrate 139.26

    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