3-Methyl-5-propyl-2-cyclohexen-1-one

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  • Identifiers

    CAS number
    3720-16-9

    Molecular formula
    C10H16O

    SMILES
    CCCC1CC(=CC(=O)C1)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 72.01%
    Green 71.13%
    Spicy 59.75%
    Fresh 57.09%
    Mint 52.98%
    Floral 42.96%
    Woody 41.4%
    Celery 39.06%
    Citrus 36.7%
    Sweet 34.33%

     

    Flavor
    Herbal 52.39%
    Minty 44.11%
    Fresh 41.83%
    Spice 40.75%
    Woody 38.77%
    Spicy 38.31%
    Green 37.65%
    Fatty 34.56%
    Fruity 30.09%
    Mint 28.91%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.83 (weak base)

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    237°C

    Flash point

    • 88.82 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in ether and oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Celery ketone
    • 3720-16-9
    • 3-Methyl-5-propylcyclohex-2-enone
    • 3-Methyl-5-propyl-2-cyclohexen-1-one
    • 2-Cyclohexen-1-one, 3-methyl-5-propyl-
    • 3-methyl-5-propylcyclohex-2-en-1-one
    • FEMA No. 3577
    • UNII-6P422HTI94
    • 6P422HTI94
    • EINECS 223-069-0
    • LIVESCONE
    • DTXSID80863256
    • 3-methyl-5-propyl-2-cyclohexene-1-one
    • 3-METHYL-5-PROPYL-2-CYCLOHEXEN-1-ONE [FHFI]
    • (+/-)-3-METHYL-5-PROPYL-2-CYCLOHEXEN-1-ONE
    • 3-methyl-5-propyl-cyclohex-2-en-1-one
    • SCHEMBL442451
    • FEMA 3577
    • DTXCID30811904
    • CHEBI:171924
    • 3-Methyl-5-propylcyclohex-2-enon
    • BBL033751
    • MFCD00482082
    • STL382040
    • AKOS006273951
    • AS-14682
    • CS-0451796
    • NS00012986
    • G84021
    • Q27265263
    • 3-METHYL-5-PROPYL-2-CYCLOHEXEN-1-ONE, (+/-)
    • 3-METHYL-5-PROPYL-2-CYCLOHEXEN-1-ONE, (+/-)-
    • 223-069-0

  • Applications

    Celery ketone (CAS 3720-16-9) is a natural flavor compound extracted from celery seeds that imparts a fresh green, slightly sweet scent, making it widely used as a flavor and aroma modulator in foods and beverages such as soups, instant noodles, drinks, dry spice blends and plant-based meat analogues; it is likewise valued by the fragrance industry for adding herbaceous, grassy and woody top notes to perfumes, soaps, deodorants and scented candles, while its antioxidant and antimicrobial properties allow it to function as a natural preservative in personal-care products and organic foods; in pharmaceuticals, Celery ketone serves as an intermediate for synthesizing antihypertensive, hepatoprotective and anti-inflammatory agents and as an analytical marker in quality control of celery essential oil; finally, its high volatility and distinctive odour make it a practical reference standard in GC-MS profiling of phthalide-type aroma constituents in botanical extracts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1484.98
    methanol 1441.49
    isopropanol 1248.81
    water 0.55
    ethyl acetate 828.56
    n-propanol 1058.44
    acetone 1448.79
    n-butanol 1084.05
    acetonitrile 1508.7
    DMF 1197.25
    toluene 542.5
    isobutanol 819.76
    1,4-dioxane 1709.74
    methyl acetate 662.5
    THF 2461.3
    2-butanone 924.92
    n-pentanol 572.04
    sec-butanol 789.5
    n-hexane 195.52
    ethylene glycol 149.0
    NMP 862.75
    cyclohexane 437.82
    DMSO 989.48
    n-butyl acetate 932.8
    n-octanol 367.69
    chloroform 3109.4
    n-propyl acetate 427.62
    acetic acid 841.47
    dichloromethane 2394.71
    cyclohexanone 1645.18
    propylene glycol 263.03
    isopropyl acetate 477.62
    DMAc 487.55
    2-ethoxyethanol 396.04
    isopentanol 806.29
    n-heptane 194.61
    ethyl formate 643.17
    1,2-dichloroethane 1192.94
    n-hexanol 1216.71
    2-methoxyethanol 947.7
    isobutyl acetate 278.08
    tetrachloromethane 412.1
    n-pentyl acetate 374.26
    transcutol 1785.75
    n-heptanol 333.86
    ethylbenzene 241.08
    MIBK 473.21
    2-propoxyethanol 1063.13
    tert-butanol 1086.61
    MTBE 760.06
    2-butoxyethanol 409.12
    propionic acid 597.46
    o-xylene 285.3
    formic acid 172.46
    diethyl ether 1013.03
    m-xylene 369.7
    p-xylene 283.47
    chlorobenzene 738.55
    dimethyl carbonate 195.03
    n-octane 55.38
    formamide 236.22
    cyclopentanone 1464.17
    2-pentanone 904.72
    anisole 397.33
    cyclopentyl methyl ether 912.99
    gamma-butyrolactone 1450.52
    1-methoxy-2-propanol 714.2
    pyridine 1254.7
    3-pentanone 501.83
    furfural 991.19
    n-dodecane 44.62
    diethylene glycol 539.09
    diisopropyl ether 266.44
    tert-amyl alcohol 628.66
    acetylacetone 678.08
    n-hexadecane 53.02
    acetophenone 333.22
    methyl propionate 521.01
    isopentyl acetate 736.44
    trichloroethylene 2148.91
    n-nonanol 287.0
    cyclohexanol 1018.13
    benzyl alcohol 350.01
    2-ethylhexanol 524.45
    isooctanol 238.53
    dipropyl ether 564.49
    1,2-dichlorobenzene 541.56
    ethyl lactate 176.35
    propylene carbonate 818.27
    n-methylformamide 609.48
    2-pentanol 646.29
    n-pentane 227.87
    1-propoxy-2-propanol 716.77
    1-methoxy-2-propyl acetate 596.48
    2-(2-methoxypropoxy) propanol 413.32
    mesitylene 231.53
    ε-caprolactone 1105.56
    p-cymene 212.82
    epichlorohydrin 1509.87
    1,1,1-trichloroethane 1226.81
    2-aminoethanol 370.43
    morpholine-4-carbaldehyde 912.54
    sulfolane 1223.77
    2,2,4-trimethylpentane 68.13
    2-methyltetrahydrofuran 1597.56
    n-hexyl acetate 631.14
    isooctane 74.22
    2-(2-butoxyethoxy)ethanol 585.77
    sec-butyl acetate 268.6
    tert-butyl acetate 464.29
    decalin 111.87
    glycerin 263.92
    diglyme 958.68
    acrylic acid 440.62
    isopropyl myristate 228.83
    n-butyric acid 1152.86
    acetyl acetate 423.59
    di(2-ethylhexyl) phthalate 213.25
    ethyl propionate 334.79
    nitromethane 1089.47
    1,2-diethoxyethane 673.7
    benzonitrile 694.28
    trioctyl phosphate 167.04
    1-bromopropane 997.01
    gamma-valerolactone 1618.55
    n-decanol 210.3
    triethyl phosphate 171.85
    4-methyl-2-pentanol 310.36
    propionitrile 1017.16
    vinylene carbonate 706.84
    1,1,2-trichlorotrifluoroethane 738.44
    DMS 336.39
    cumene 165.74
    2-octanol 229.67
    2-hexanone 523.92
    octyl acetate 296.41
    limonene 373.87
    1,2-dimethoxyethane 874.97
    ethyl orthosilicate 170.4
    tributyl phosphate 208.08
    diacetone alcohol 494.59
    N,N-dimethylaniline 243.39
    acrylonitrile 966.98
    aniline 587.16
    1,3-propanediol 576.88
    bromobenzene 794.87
    dibromomethane 1774.81
    1,1,2,2-tetrachloroethane 1563.02
    2-methyl-cyclohexyl acetate 340.15
    tetrabutyl urea 248.39
    diisobutyl methanol 249.95
    2-phenylethanol 489.85
    styrene 309.18
    dioctyl adipate 310.3
    dimethyl sulfate 251.54
    ethyl butyrate 457.67
    methyl lactate 213.7
    butyl lactate 293.28
    diethyl carbonate 274.24
    propanediol butyl ether 433.03
    triethyl orthoformate 289.44
    p-tert-butyltoluene 202.33
    methyl 4-tert-butylbenzoate 337.12
    morpholine 1876.58
    tert-butylamine 774.17
    n-dodecanol 162.77
    dimethoxymethane 753.44
    ethylene carbonate 623.55
    cyrene 293.12
    2-ethoxyethyl acetate 461.54
    2-ethylhexyl acetate 530.74
    1,2,4-trichlorobenzene 569.17
    4-methylpyridine 1170.21
    dibutyl ether 423.72
    2,6-dimethyl-4-heptanol 249.95
    DEF 681.39
    dimethyl isosorbide 668.92
    tetrachloroethylene 922.75
    eugenol 312.91
    triacetin 411.02
    span 80 435.53
    1,4-butanediol 186.35
    1,1-dichloroethane 1477.55
    2-methyl-1-pentanol 432.14
    methyl formate 496.4
    2-methyl-1-butanol 684.62
    n-decane 76.12
    butyronitrile 1319.05
    3,7-dimethyl-1-octanol 334.3
    1-chlorooctane 271.25
    1-chlorotetradecane 106.11
    n-nonane 81.4
    undecane 56.95
    tert-butylcyclohexane 95.1
    cyclooctane 118.75
    cyclopentanol 920.11
    tetrahydropyran 2017.2
    tert-amyl methyl ether 433.26
    2,5,8-trioxanonane 614.43
    1-hexene 520.81
    2-isopropoxyethanol 301.69
    2,2,2-trifluoroethanol 191.83
    methyl butyrate 490.96

    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