Propyl levulinate

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  • Identifiers

    CAS number
    645-67-0

    Molecular formula
    C8H14O3

    SMILES
    CCCOC(=O)CCC(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fruity 93.32%
    Caramellic 76.9%
    Sweet 68.27%
    Winey 54.44%
    Buttery 42.91%
    Oily 40.54%
    Apple 38.53%
    Creamy 37.79%
    Herbal 36.5%
    Fatty 35.42%

    Scent© AI

  • Properties

    XLogP3-AA
    0.6

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 220.00 to 221.00 °C. @ 760.00 mm Hg

    Flash point est.
    87.11 ˚C

    Solubility expt.

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

  • Synonyms

    • Propyl levulinate
    • Propyl 4-oxopentanoate
    • 645-67-0
    • Pentanoic acid, 4-oxo-, propyl ester
    • Levulinic acid, propyl ester
    • FEMA No. 4480
    • NSC-4876
    • V2C79957U4
    • DTXSID70214753
    • NSC 4876
    • n-Propyl levulinate
    • Propyl Ester
    • UNII-V2C79957U4
    • NSC4876
    • MFCD16041935
    • Propyl4-oxopentanoate
    • Propyl 4-oxopentanoate #
    • Propyl levulinate, >=95%
    • SCHEMBL166674
    • DTXCID00137244
    • 4-oxo-pentanoic acid propyl ester
    • CHEBI:173677
    • AKOS009166418
    • DS-11858
    • DB-144431
    • CS-0152060
    • NS00124733
    • P2631
    • Q27291447
    • 110-435-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1675.93
    methanol 2767.4
    isopropanol 1273.34
    water 25.55
    ethyl acetate 423.77
    n-propanol 946.04
    acetone 877.44
    n-butanol 797.59
    acetonitrile 1000.51
    DMF 1518.11
    toluene 189.15
    isobutanol 678.56
    1,4-dioxane 1023.23
    methyl acetate 604.08
    THF 885.34
    2-butanone 584.33
    n-pentanol 570.95
    sec-butanol 826.92
    n-hexane 41.59
    ethylene glycol 395.03
    NMP 851.05
    cyclohexane 35.03
    DMSO 1258.59
    n-butyl acetate 320.07
    n-octanol 202.46
    chloroform 1096.15
    n-propyl acetate 287.94
    acetic acid 1418.33
    dichloromethane 965.6
    cyclohexanone 620.8
    propylene glycol 454.85
    isopropyl acetate 266.98
    DMAc 1480.17
    2-ethoxyethanol 937.13
    isopentanol 676.32
    n-heptane 16.52
    ethyl formate 566.48
    1,2-dichloroethane 517.28
    n-hexanol 370.52
    2-methoxyethanol 1542.99
    isobutyl acetate 198.3
    tetrachloromethane 122.46
    n-pentyl acetate 193.2
    transcutol 1478.13
    n-heptanol 155.51
    ethylbenzene 155.56
    MIBK 261.36
    2-propoxyethanol 618.37
    tert-butanol 1301.61
    MTBE 629.05
    2-butoxyethanol 347.22
    propionic acid 651.21
    o-xylene 153.95
    formic acid 813.52
    diethyl ether 388.56
    m-xylene 131.98
    p-xylene 232.09
    chlorobenzene 285.44
    dimethyl carbonate 144.71
    n-octane 11.73
    formamide 859.22
    cyclopentanone 603.38
    2-pentanone 380.14
    anisole 381.17
    cyclopentyl methyl ether 325.6
    gamma-butyrolactone 702.73
    1-methoxy-2-propanol 842.68
    pyridine 681.38
    3-pentanone 239.02
    furfural 849.87
    n-dodecane 14.04
    diethylene glycol 588.7
    diisopropyl ether 93.54
    tert-amyl alcohol 924.5
    acetylacetone 447.81
    n-hexadecane 15.33
    acetophenone 362.96
    methyl propionate 301.03
    isopentyl acetate 314.57
    trichloroethylene 947.11
    n-nonanol 164.42
    cyclohexanol 490.03
    benzyl alcohol 416.4
    2-ethylhexanol 203.16
    isooctanol 128.13
    dipropyl ether 136.4
    1,2-dichlorobenzene 258.91
    ethyl lactate 178.07
    propylene carbonate 432.14
    n-methylformamide 901.12
    2-pentanol 448.14
    n-pentane 31.61
    1-propoxy-2-propanol 391.2
    1-methoxy-2-propyl acetate 280.01
    2-(2-methoxypropoxy) propanol 378.88
    mesitylene 78.27
    ε-caprolactone 583.24
    p-cymene 79.77
    epichlorohydrin 758.58
    1,1,1-trichloroethane 440.28
    2-aminoethanol 754.59
    morpholine-4-carbaldehyde 1043.54
    sulfolane 735.85
    2,2,4-trimethylpentane 29.75
    2-methyltetrahydrofuran 650.76
    n-hexyl acetate 315.2
    isooctane 16.16
    2-(2-butoxyethoxy)ethanol 496.67
    sec-butyl acetate 203.18
    tert-butyl acetate 294.82
    decalin 37.6
    glycerin 560.09
    diglyme 818.71
    acrylic acid 549.73
    isopropyl myristate 109.44
    n-butyric acid 807.74
    acetyl acetate 289.42
    di(2-ethylhexyl) phthalate 136.52
    ethyl propionate 225.96
    nitromethane 1445.64
    1,2-diethoxyethane 397.2
    benzonitrile 495.92
    trioctyl phosphate 88.4
    1-bromopropane 327.6
    gamma-valerolactone 968.26
    n-decanol 114.24
    triethyl phosphate 115.85
    4-methyl-2-pentanol 233.92
    propionitrile 571.35
    vinylene carbonate 460.88
    1,1,2-trichlorotrifluoroethane 735.57
    DMS 224.99
    cumene 111.36
    2-octanol 121.79
    2-hexanone 333.94
    octyl acetate 145.29
    limonene 112.3
    1,2-dimethoxyethane 1256.73
    ethyl orthosilicate 115.41
    tributyl phosphate 129.15
    diacetone alcohol 436.51
    N,N-dimethylaniline 283.97
    acrylonitrile 710.62
    aniline 362.42
    1,3-propanediol 979.68
    bromobenzene 262.64
    dibromomethane 602.13
    1,1,2,2-tetrachloroethane 786.78
    2-methyl-cyclohexyl acetate 184.28
    tetrabutyl urea 165.77
    diisobutyl methanol 110.5
    2-phenylethanol 279.78
    styrene 210.57
    dioctyl adipate 184.7
    dimethyl sulfate 257.09
    ethyl butyrate 209.03
    methyl lactate 233.04
    butyl lactate 189.22
    diethyl carbonate 164.67
    propanediol butyl ether 401.75
    triethyl orthoformate 150.96
    p-tert-butyltoluene 75.42
    methyl 4-tert-butylbenzoate 241.76
    morpholine 1230.67
    tert-butylamine 692.45
    n-dodecanol 85.87
    dimethoxymethane 526.36
    ethylene carbonate 377.0
    cyrene 299.97
    2-ethoxyethyl acetate 281.48
    2-ethylhexyl acetate 232.17
    1,2,4-trichlorobenzene 323.8
    4-methylpyridine 790.27
    dibutyl ether 196.13
    2,6-dimethyl-4-heptanol 110.5
    DEF 586.61
    dimethyl isosorbide 430.3
    tetrachloroethylene 505.69
    eugenol 287.47
    triacetin 304.68
    span 80 294.25
    1,4-butanediol 437.04
    1,1-dichloroethane 578.16
    2-methyl-1-pentanol 492.19
    methyl formate 599.06
    2-methyl-1-butanol 602.81
    n-decane 22.26
    butyronitrile 630.25
    3,7-dimethyl-1-octanol 204.91
    1-chlorooctane 97.78
    1-chlorotetradecane 40.47
    n-nonane 20.99
    undecane 16.82
    tert-butylcyclohexane 38.43
    cyclooctane 10.49
    cyclopentanol 519.81
    tetrahydropyran 652.17
    tert-amyl methyl ether 418.1
    2,5,8-trioxanonane 587.1
    1-hexene 201.5
    2-isopropoxyethanol 536.01
    2,2,2-trifluoroethanol 416.39
    methyl butyrate 402.87

    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