2-Heptyl-3-methylcyclopentan-1-one

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  • Identifiers

    CAS number
    50398-03-3

    Molecular formula
    C13H24O

    SMILES
    CCCCCCCC1C(CCC1=O)C

  • Odor profile

    Fragrance
    Fruity 81.36%
    Jasmin 70.25%
    Floral 65.4%
    Waxy 50.14%
    Peach 49.49%
    Sweet 48.35%
    Fresh 47.18%
    Green 46.8%
    Oily 45.93%
    Herbal 43.6%

     

    Flavor
    Waxy 48.35%
    Fresh 48.06%
    Fatty 44.9%
    Herbal 40.22%
    Fruity 39.22%
    Oily 35.51%
    Sweet 34.07%
    Peach 33.14%
    Coconut 32.73%
    Creamy 32.61%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.49 (weak base)

    Molecular weight
    196.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 102.0 ˚C est.

  • Synonyms

    • 2-HEPTYL-3-METHYLCYCLOPENTAN-1-ONE
    • 50398-03-3
    • DTXSID30851345

  • Applications

    2-Heptyl-3-methylcyclopentan-1-one (CAS 50398-03-3) is a chemical primarily used as an odorant and fragrance ingredient in the fragrance/perfumery sector; it is also evaluated for use in cosmetics and personal care formulations as a fragrance component. It can be employed in household cleaning products for its aroma. The compound may be used as an aroma chemical in flavor formulations, depending on regulatory approval. Additionally, it often serves as an intermediate in the synthesis of other fragrance compounds in industrial manufacturing. These applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16901.64
    methanol 12413.74
    isopropanol 19501.39
    water 0.36
    ethyl acetate 20855.2
    n-propanol 13774.26
    acetone 26058.07
    n-butanol 12775.12
    acetonitrile 21113.47
    DMF 9685.49
    toluene 5046.32
    isobutanol 11263.93
    1,4-dioxane 17495.32
    methyl acetate 11721.34
    THF 19160.75
    2-butanone 15997.32
    n-pentanol 6723.05
    sec-butanol 11074.19
    n-hexane 2420.21
    ethylene glycol 572.9
    NMP 4493.73
    cyclohexane 3629.82
    DMSO 7025.71
    n-butyl acetate 14832.15
    n-octanol 2266.11
    chloroform 22727.28
    n-propyl acetate 11112.58
    acetic acid 5993.57
    dichloromethane 20881.81
    cyclohexanone 17569.17
    propylene glycol 1404.71
    isopropyl acetate 13254.64
    DMAc 4956.06
    2-ethoxyethanol 6278.11
    isopentanol 11714.35
    n-heptane 931.38
    ethyl formate 8406.27
    1,2-dichloroethane 13596.13
    n-hexanol 7007.3
    2-methoxyethanol 11055.13
    isobutyl acetate 6372.62
    tetrachloromethane 4158.21
    n-pentyl acetate 6191.56
    transcutol 18778.49
    n-heptanol 2395.71
    ethylbenzene 2430.01
    MIBK 8191.32
    2-propoxyethanol 8757.88
    tert-butanol 16950.06
    MTBE 21504.98
    2-butoxyethanol 4183.9
    propionic acid 5847.43
    o-xylene 2231.88
    formic acid 936.92
    diethyl ether 23337.59
    m-xylene 2789.33
    p-xylene 3111.81
    chlorobenzene 7018.82
    dimethyl carbonate 1809.27
    n-octane 375.76
    formamide 1868.5
    cyclopentanone 13084.23
    2-pentanone 15986.33
    anisole 4549.78
    cyclopentyl methyl ether 9307.83
    gamma-butyrolactone 11637.15
    1-methoxy-2-propanol 8619.63
    pyridine 13790.73
    3-pentanone 8356.4
    furfural 7534.71
    n-dodecane 202.81
    diethylene glycol 3224.69
    diisopropyl ether 5935.37
    tert-amyl alcohol 9476.07
    acetylacetone 10539.37
    n-hexadecane 252.12
    acetophenone 3342.69
    methyl propionate 8616.3
    isopentyl acetate 11382.46
    trichloroethylene 19258.62
    n-nonanol 1860.53
    cyclohexanol 9351.89
    benzyl alcohol 2980.09
    2-ethylhexanol 4039.4
    isooctanol 2085.72
    dipropyl ether 7471.74
    1,2-dichlorobenzene 5008.09
    ethyl lactate 1810.75
    propylene carbonate 6796.36
    n-methylformamide 5561.81
    2-pentanol 9551.25
    n-pentane 1902.87
    1-propoxy-2-propanol 7365.66
    1-methoxy-2-propyl acetate 7793.81
    2-(2-methoxypropoxy) propanol 2528.48
    mesitylene 1870.6
    ε-caprolactone 12739.84
    p-cymene 1251.11
    epichlorohydrin 14634.03
    1,1,1-trichloroethane 14810.61
    2-aminoethanol 2297.07
    morpholine-4-carbaldehyde 6933.91
    sulfolane 7317.52
    2,2,4-trimethylpentane 594.2
    2-methyltetrahydrofuran 17264.26
    n-hexyl acetate 6821.73
    isooctane 654.99
    2-(2-butoxyethoxy)ethanol 4266.35
    sec-butyl acetate 7292.42
    tert-butyl acetate 10402.58
    decalin 974.6
    glycerin 1338.67
    diglyme 9053.77
    acrylic acid 2951.65
    isopropyl myristate 1843.36
    n-butyric acid 14286.47
    acetyl acetate 7233.68
    di(2-ethylhexyl) phthalate 1084.76
    ethyl propionate 7696.45
    nitromethane 11018.87
    1,2-diethoxyethane 13129.25
    benzonitrile 6233.79
    trioctyl phosphate 846.07
    1-bromopropane 12561.89
    gamma-valerolactone 14890.03
    n-decanol 1201.44
    triethyl phosphate 1282.01
    4-methyl-2-pentanol 4226.96
    propionitrile 15330.69
    vinylene carbonate 5683.39
    1,1,2-trichlorotrifluoroethane 5791.51
    DMS 3223.47
    cumene 1429.81
    2-octanol 1901.5
    2-hexanone 9564.18
    octyl acetate 2069.92
    limonene 2384.07
    1,2-dimethoxyethane 14733.54
    ethyl orthosilicate 1438.13
    tributyl phosphate 1266.16
    diacetone alcohol 6004.46
    N,N-dimethylaniline 2068.98
    acrylonitrile 11391.91
    aniline 5791.31
    1,3-propanediol 5413.88
    bromobenzene 7382.09
    dibromomethane 15753.07
    1,1,2,2-tetrachloroethane 14917.44
    2-methyl-cyclohexyl acetate 2891.13
    tetrabutyl urea 1391.71
    diisobutyl methanol 2117.4
    2-phenylethanol 3221.48
    styrene 3636.8
    dioctyl adipate 1981.7
    dimethyl sulfate 1776.22
    ethyl butyrate 7413.65
    methyl lactate 1987.66
    butyl lactate 2894.85
    diethyl carbonate 3334.63
    propanediol butyl ether 2771.19
    triethyl orthoformate 3634.86
    p-tert-butyltoluene 1205.33
    methyl 4-tert-butylbenzoate 2172.24
    morpholine 21585.76
    tert-butylamine 11688.32
    n-dodecanol 843.85
    dimethoxymethane 7776.53
    ethylene carbonate 6380.54
    cyrene 1411.28
    2-ethoxyethyl acetate 6561.76
    2-ethylhexyl acetate 7285.97
    1,2,4-trichlorobenzene 5088.38
    4-methylpyridine 14433.35
    dibutyl ether 6615.62
    2,6-dimethyl-4-heptanol 2117.4
    DEF 11089.8
    dimethyl isosorbide 3587.86
    tetrachloroethylene 9285.63
    eugenol 1941.83
    triacetin 3225.46
    span 80 2228.49
    1,4-butanediol 1529.05
    1,1-dichloroethane 19539.24
    2-methyl-1-pentanol 5391.9
    methyl formate 3603.96
    2-methyl-1-butanol 8920.73
    n-decane 452.13
    butyronitrile 18779.2
    3,7-dimethyl-1-octanol 2669.73
    1-chlorooctane 1910.48
    1-chlorotetradecane 585.93
    n-nonane 491.6
    undecane 285.36
    tert-butylcyclohexane 890.78
    cyclooctane 831.54
    cyclopentanol 7490.97
    tetrahydropyran 25099.02
    tert-amyl methyl ether 8382.05
    2,5,8-trioxanonane 4114.78
    1-hexene 7964.99
    2-isopropoxyethanol 4785.88
    2,2,2-trifluoroethanol 1375.72
    methyl butyrate 11470.48

    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