3-Propyloxan-2-one

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  • Identifiers

    CAS number
    22791-77-1

    Molecular formula
    C8H14O2

    SMILES
    CCCC1CCCOC1=O

  • Odor profile

    Coconut 59.81%
    Fruity 52.82%
    Lactonic 52.54%
    Coumarinic 48.59%
    Sweet 46.21%
    Herbal 44.56%
    Creamy 43.41%
    Spicy 36.83%
    Fatty 36.21%
    Caramellic 35.71%

    Scent© AI

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.4 (neutral)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point est.
    77.03 ˚C

  • Synonyms

    • 3-propyloxan-2-one
    • 22791-77-1
    • 3-propyltetrahydro-2h-pyran-2-one
    • Tetrahydro-3-propyl-2H-pyran-2-one
    • xi-Tetrahydro-3-propyl-2H-pyran-2-one
    • EINECS 245-223-6
    • -Valprolactone
    • propyl-5-pentanolide
    • SCHEMBL577073
    • DTXSID70945474
    • CHEBI:180296
    • LANLMKRVDNOZFB-UHFFFAOYSA-N
    • AKOS006276603
    • NS00053382

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 819.76
    methanol 937.14
    isopropanol 667.54
    water 1.28
    ethyl acetate 370.88
    n-propanol 600.49
    acetone 587.63
    n-butanol 539.8
    acetonitrile 682.93
    DMF 868.66
    toluene 306.54
    isobutanol 481.05
    1,4-dioxane 743.17
    methyl acetate 415.97
    THF 747.66
    2-butanone 520.64
    n-pentanol 412.41
    sec-butanol 535.71
    n-hexane 50.94
    ethylene glycol 156.4
    NMP 708.04
    cyclohexane 92.47
    DMSO 868.39
    n-butyl acetate 576.17
    n-octanol 318.23
    chloroform 2580.67
    n-propyl acetate 348.62
    acetic acid 747.83
    dichloromethane 2272.45
    cyclohexanone 836.93
    propylene glycol 198.73
    isopropyl acetate 244.57
    DMAc 515.64
    2-ethoxyethanol 428.98
    isopentanol 460.42
    n-heptane 44.97
    ethyl formate 471.93
    1,2-dichloroethane 1009.0
    n-hexanol 499.96
    2-methoxyethanol 604.44
    isobutyl acetate 215.58
    tetrachloromethane 310.79
    n-pentyl acetate 363.91
    transcutol 1267.45
    n-heptanol 265.96
    ethylbenzene 199.05
    MIBK 249.12
    2-propoxyethanol 590.97
    tert-butanol 617.6
    MTBE 356.07
    2-butoxyethanol 394.16
    propionic acid 566.21
    o-xylene 214.86
    formic acid 217.2
    diethyl ether 309.92
    m-xylene 216.06
    p-xylene 263.15
    chlorobenzene 713.61
    dimethyl carbonate 135.5
    n-octane 27.42
    formamide 305.34
    cyclopentanone 777.67
    2-pentanone 367.44
    anisole 369.53
    cyclopentyl methyl ether 321.79
    gamma-butyrolactone 949.54
    1-methoxy-2-propanol 439.92
    pyridine 1007.83
    3-pentanone 248.66
    furfural 1040.58
    n-dodecane 32.99
    diethylene glycol 399.86
    diisopropyl ether 108.45
    tert-amyl alcohol 474.92
    acetylacetone 390.57
    n-hexadecane 37.99
    acetophenone 387.2
    methyl propionate 287.98
    isopentyl acetate 470.62
    trichloroethylene 2149.73
    n-nonanol 254.64
    cyclohexanol 482.56
    benzyl alcohol 375.43
    2-ethylhexanol 293.03
    isooctanol 219.37
    dipropyl ether 212.12
    1,2-dichlorobenzene 615.26
    ethyl lactate 186.19
    propylene carbonate 646.41
    n-methylformamide 545.44
    2-pentanol 341.58
    n-pentane 51.62
    1-propoxy-2-propanol 445.24
    1-methoxy-2-propyl acetate 341.35
    2-(2-methoxypropoxy) propanol 367.87
    mesitylene 155.12
    ε-caprolactone 704.44
    p-cymene 164.36
    epichlorohydrin 1026.54
    1,1,1-trichloroethane 915.52
    2-aminoethanol 322.54
    morpholine-4-carbaldehyde 730.72
    sulfolane 986.03
    2,2,4-trimethylpentane 37.4
    2-methyltetrahydrofuran 584.43
    n-hexyl acetate 506.45
    isooctane 33.47
    2-(2-butoxyethoxy)ethanol 482.0
    sec-butyl acetate 208.76
    tert-butyl acetate 264.0
    decalin 57.09
    glycerin 257.61
    diglyme 789.09
    acrylic acid 497.1
    isopropyl myristate 187.94
    n-butyric acid 678.37
    acetyl acetate 249.91
    di(2-ethylhexyl) phthalate 197.77
    ethyl propionate 245.72
    nitromethane 848.95
    1,2-diethoxyethane 414.24
    benzonitrile 780.47
    trioctyl phosphate 153.3
    1-bromopropane 609.19
    gamma-valerolactone 943.08
    n-decanol 182.66
    triethyl phosphate 156.39
    4-methyl-2-pentanol 201.07
    propionitrile 599.71
    vinylene carbonate 679.29
    1,1,2-trichlorotrifluoroethane 693.91
    DMS 285.99
    cumene 147.12
    2-octanol 206.55
    2-hexanone 371.34
    octyl acetate 249.15
    limonene 216.78
    1,2-dimethoxyethane 631.46
    ethyl orthosilicate 143.31
    tributyl phosphate 179.49
    diacetone alcohol 325.19
    N,N-dimethylaniline 245.43
    acrylonitrile 817.46
    aniline 444.94
    1,3-propanediol 434.65
    bromobenzene 798.86
    dibromomethane 1462.3
    1,1,2,2-tetrachloroethane 1474.08
    2-methyl-cyclohexyl acetate 258.62
    tetrabutyl urea 226.27
    diisobutyl methanol 168.85
    2-phenylethanol 385.65
    styrene 294.69
    dioctyl adipate 267.53
    dimethyl sulfate 230.32
    ethyl butyrate 321.77
    methyl lactate 196.11
    butyl lactate 283.1
    diethyl carbonate 241.86
    propanediol butyl ether 409.53
    triethyl orthoformate 213.11
    p-tert-butyltoluene 149.34
    methyl 4-tert-butylbenzoate 342.9
    morpholine 821.14
    tert-butylamine 413.33
    n-dodecanol 140.57
    dimethoxymethane 337.02
    ethylene carbonate 519.33
    cyrene 273.8
    2-ethoxyethyl acetate 377.27
    2-ethylhexyl acetate 353.17
    1,2,4-trichlorobenzene 668.83
    4-methylpyridine 867.1
    dibutyl ether 274.75
    2,6-dimethyl-4-heptanol 168.85
    DEF 437.62
    dimethyl isosorbide 488.48
    tetrachloroethylene 949.09
    eugenol 349.68
    triacetin 377.09
    span 80 351.94
    1,4-butanediol 228.0
    1,1-dichloroethane 1115.14
    2-methyl-1-pentanol 359.41
    methyl formate 400.9
    2-methyl-1-butanol 426.95
    n-decane 49.77
    butyronitrile 652.51
    3,7-dimethyl-1-octanol 275.02
    1-chlorooctane 222.52
    1-chlorotetradecane 90.35
    n-nonane 47.07
    undecane 39.58
    tert-butylcyclohexane 54.7
    cyclooctane 29.69
    cyclopentanol 506.99
    tetrahydropyran 640.19
    tert-amyl methyl ether 242.74
    2,5,8-trioxanonane 557.05
    1-hexene 218.49
    2-isopropoxyethanol 307.39
    2,2,2-trifluoroethanol 190.47
    methyl butyrate 394.24

    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