2-Pentyl-1-buten-3-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    63759-55-7

    Molecular formula
    C9H16O

    SMILES
    CCCCCC(=C)C(=O)C

  • Odor profile

    Fragrance
    Fruity 78.61%
    Herbal 58.09%
    Ketonic 48.57%
    Earthy 46.91%
    Fresh 44.06%
    Fatty 40.77%
    Cheesy 40.69%
    Mushroom 39.58%
    Green 37.03%
    Sweet 33.15%

     

    Flavor
    Herbal 59.07%
    Woody 38.97%
    Fruity 37.83%
    Spicy 37.54%
    Floral 33.8%
    Earthy 33.44%
    Mushroom 27.21%
    Oily 25.58%
    Sweet 24.35%
    Herb 22.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.0 (weak base)

    Molecular weight
    140.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    184°C

    Flash point

    • 58.29 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in fats
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 2-Pentyl-1-buten-3-one
    • 3-methylideneoctan-2-one
    • 3-Methylene-2-octanone
    • 63759-55-7
    • 3-Methyleneoctan-2-one
    • 2-Octanone, 3-methylene-
    • FEMA No. 3725
    • 3-pentyl-3-buten-2-one
    • EINECS 264-448-0
    • U0DN158008
    • DTXSID3069986
    • 2-PENTYL-1-BUTEN-3-ONE [FHFI]
    • UNII-U0DN158008
    • 3-methylene-octan-2-one
    • SCHEMBL3505390
    • DTXCID5044102
    • FEMA 3725
    • CHEBI:195704
    • VBZQKPYXKJXTHZ-UHFFFAOYSA-N
    • NS00022601
    • Q27290515
    • 264-448-0

  • Applications

    Chemical name: 2-Pentyl-1-buten-3-one, CAS number: 63759-55-7 is primarily used as an aroma ingredient in perfumery and cosmetics, contributing fruity/green notes and often functioning as an odorant or fragrance intermediate. It is commonly evaluated as an intermediate in fragrance chemistry and may be explored for flavor-related applications in development contexts. The compound may be found in household cleaning products as a fragrance component, and it can serve as an intermediate in industrial manufacturing of fragrance-related materials, with occasional use in coatings and inks where odorant ingredients are desired, subject to formulation limits and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4204.83
    methanol 4173.1
    isopropanol 3597.59
    water 0.6
    ethyl acetate 2974.44
    n-propanol 3407.7
    acetone 3889.15
    n-butanol 3164.14
    acetonitrile 3091.72
    DMF 2372.8
    toluene 1309.02
    isobutanol 2457.97
    1,4-dioxane 3730.35
    methyl acetate 2334.3
    THF 3954.38
    2-butanone 3144.1
    n-pentanol 2164.9
    sec-butanol 3239.91
    n-hexane 1283.39
    ethylene glycol 303.77
    NMP 1905.3
    cyclohexane 950.4
    DMSO 2191.41
    n-butyl acetate 3285.64
    n-octanol 870.06
    chloroform 5304.54
    n-propyl acetate 1955.53
    acetic acid 1807.19
    dichloromethane 4029.28
    cyclohexanone 3922.48
    propylene glycol 599.21
    isopropyl acetate 1752.18
    DMAc 1525.17
    2-ethoxyethanol 1574.51
    isopentanol 2882.39
    n-heptane 376.39
    ethyl formate 1528.14
    1,2-dichloroethane 2714.23
    n-hexanol 2776.8
    2-methoxyethanol 2357.73
    isobutyl acetate 1048.24
    tetrachloromethane 1166.33
    n-pentyl acetate 1338.89
    transcutol 5621.56
    n-heptanol 835.09
    ethylbenzene 860.77
    MIBK 1329.72
    2-propoxyethanol 2422.61
    tert-butanol 4009.06
    MTBE 3856.03
    2-butoxyethanol 1156.07
    propionic acid 1728.15
    o-xylene 758.2
    formic acid 409.63
    diethyl ether 3730.85
    m-xylene 799.47
    p-xylene 1028.78
    chlorobenzene 1749.98
    dimethyl carbonate 340.09
    n-octane 127.67
    formamide 612.13
    cyclopentanone 3131.62
    2-pentanone 2610.26
    anisole 1306.2
    cyclopentyl methyl ether 2416.47
    gamma-butyrolactone 2784.35
    1-methoxy-2-propanol 1789.03
    pyridine 3364.99
    3-pentanone 1616.96
    furfural 2117.7
    n-dodecane 65.07
    diethylene glycol 1061.54
    diisopropyl ether 958.66
    tert-amyl alcohol 3367.05
    acetylacetone 1701.51
    n-hexadecane 76.77
    acetophenone 996.09
    methyl propionate 1496.02
    isopentyl acetate 2435.76
    trichloroethylene 4593.77
    n-nonanol 719.29
    cyclohexanol 2731.95
    benzyl alcohol 1020.34
    2-ethylhexanol 1648.39
    isooctanol 711.72
    dipropyl ether 1733.37
    1,2-dichlorobenzene 1343.89
    ethyl lactate 482.12
    propylene carbonate 1464.32
    n-methylformamide 1356.42
    2-pentanol 2265.53
    n-pentane 668.7
    1-propoxy-2-propanol 2010.32
    1-methoxy-2-propyl acetate 1662.45
    2-(2-methoxypropoxy) propanol 1029.38
    mesitylene 491.51
    ε-caprolactone 3033.64
    p-cymene 466.09
    epichlorohydrin 3171.23
    1,1,1-trichloroethane 3386.68
    2-aminoethanol 966.83
    morpholine-4-carbaldehyde 2047.49
    sulfolane 2188.98
    2,2,4-trimethylpentane 260.75
    2-methyltetrahydrofuran 4504.02
    n-hexyl acetate 1738.93
    isooctane 204.28
    2-(2-butoxyethoxy)ethanol 1493.0
    sec-butyl acetate 1255.83
    tert-butyl acetate 1656.77
    decalin 360.43
    glycerin 576.6
    diglyme 2386.39
    acrylic acid 1068.13
    isopropyl myristate 496.38
    n-butyric acid 3024.91
    acetyl acetate 1116.1
    di(2-ethylhexyl) phthalate 416.7
    ethyl propionate 1399.05
    nitromethane 2428.62
    1,2-diethoxyethane 2593.63
    benzonitrile 1668.91
    trioctyl phosphate 306.71
    1-bromopropane 2532.57
    gamma-valerolactone 3241.18
    n-decanol 482.12
    triethyl phosphate 419.29
    4-methyl-2-pentanol 1051.36
    propionitrile 2492.25
    vinylene carbonate 1312.3
    1,1,2-trichlorotrifluoroethane 1713.86
    DMS 836.79
    cumene 512.04
    2-octanol 694.68
    2-hexanone 2210.96
    octyl acetate 611.4
    limonene 861.56
    1,2-dimethoxyethane 2936.81
    ethyl orthosilicate 493.05
    tributyl phosphate 456.35
    diacetone alcohol 1430.25
    N,N-dimethylaniline 723.08
    acrylonitrile 2307.4
    aniline 1601.38
    1,3-propanediol 1358.51
    bromobenzene 1832.94
    dibromomethane 3305.37
    1,1,2,2-tetrachloroethane 3678.56
    2-methyl-cyclohexyl acetate 964.71
    tetrabutyl urea 502.12
    diisobutyl methanol 743.8
    2-phenylethanol 1190.54
    styrene 1135.64
    dioctyl adipate 645.8
    dimethyl sulfate 481.83
    ethyl butyrate 1642.22
    methyl lactate 485.03
    butyl lactate 818.84
    diethyl carbonate 817.28
    propanediol butyl ether 1047.28
    triethyl orthoformate 926.7
    p-tert-butyltoluene 449.69
    methyl 4-tert-butylbenzoate 702.34
    morpholine 5051.27
    tert-butylamine 3116.63
    n-dodecanol 332.55
    dimethoxymethane 1300.04
    ethylene carbonate 1223.84
    cyrene 658.77
    2-ethoxyethyl acetate 1396.1
    2-ethylhexyl acetate 1805.9
    1,2,4-trichlorobenzene 1466.69
    4-methylpyridine 3462.07
    dibutyl ether 1561.71
    2,6-dimethyl-4-heptanol 743.8
    DEF 2399.91
    dimethyl isosorbide 1390.72
    tetrachloroethylene 2640.45
    eugenol 745.0
    triacetin 966.6
    span 80 993.25
    1,4-butanediol 526.11
    1,1-dichloroethane 3712.02
    2-methyl-1-pentanol 1972.23
    methyl formate 844.85
    2-methyl-1-butanol 2563.16
    n-decane 147.38
    butyronitrile 3083.32
    3,7-dimethyl-1-octanol 976.2
    1-chlorooctane 627.07
    1-chlorotetradecane 178.91
    n-nonane 165.16
    undecane 93.62
    tert-butylcyclohexane 361.22
    cyclooctane 251.4
    cyclopentanol 2240.57
    tetrahydropyran 5265.2
    tert-amyl methyl ether 2241.07
    2,5,8-trioxanonane 1405.9
    1-hexene 3231.71
    2-isopropoxyethanol 1287.23
    2,2,2-trifluoroethanol 376.98
    methyl butyrate 2142.68

    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