5-Methyl-3-hepten-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    5090-16-4

    Molecular formula
    C8H14O

    SMILES
    CCC(C)/C=C/C(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 82.77%
    Herbal 59.51%
    Ketonic 56.73%
    Green 54.37%
    Fatty 53.07%
    Sweet 51.11%
    Earthy 49.3%
    Cheesy 45.12%
    Spicy 44.56%
    Oily 44.4%

     

    Flavor
    Fruity 56.51%
    Sweet 55.07%
    Herbal 43.82%
    Floral 42.11%
    Green 35.08%
    Spicy 34.27%
    Woody 32.29%
    Berry 30.28%
    Dry 27.05%
    Earthy 26.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.91 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    174°C

    Flash point

    • 50.92 ˚C est.

  • Synonyms

    • 5-Methyl-3-hepten-2-one
    • 3-Hepten-2-one, 5-methyl-
    • 5090-16-4
    • DTXSID301016467
    • RefChem:103140
    • DTXCID201474658
    • QDUQNQQMHZNNTG-AATRIKPKSA-N
    • (E)-5-methylhept-3-en-2-one
    • 875587-77-2
    • 5-METHYLHEPT-3-EN-2-ONE
    • SCHEMBL2592834
    • (3E)-5-Methyl-3-hepten-2-one #
    • AKOS006275405
    • AKOS017404943
    • (3E)-5-METHYLHEPT-3-EN-2-ONE
    • SY458714
    • EN300-1859260
    • 5090-16-4

  • Applications

    5-Methyl-3-hepten-2-one (CAS 5090-16-4) is typically used as an aroma/odorant in fragrance formulations, contributing green and fruity notes in perfumes and personal care products. It may be evaluated for use as a flavor/aroma ingredient in aroma formulations or as an intermediate in the synthesis of other aroma compounds. In cosmetics and household products, it serves as a fragrance component to impart pleasant scents. In industrial manufacturing, it can function as an intermediate in the synthesis of other aroma compounds or fine chemicals. In coatings, inks, adhesives, and cleaning products, it may be employed as a fragrance additive to enhance scent profiles. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 382.04
    methanol 244.48
    isopropanol 457.47
    water 0.94
    ethyl acetate 205.82
    n-propanol 359.28
    acetone 288.85
    n-butanol 352.98
    acetonitrile 215.01
    DMF 365.55
    toluene 146.02
    isobutanol 312.66
    1,4-dioxane 425.53
    methyl acetate 236.27
    THF 509.58
    2-butanone 293.36
    n-pentanol 208.87
    sec-butanol 407.61
    n-hexane 91.54
    ethylene glycol 100.48
    NMP 309.8
    cyclohexane 99.82
    DMSO 302.35
    n-butyl acetate 248.6
    n-octanol 195.5
    chloroform 737.16
    n-propyl acetate 114.45
    acetic acid 192.35
    dichloromethane 500.22
    cyclohexanone 379.83
    propylene glycol 229.63
    isopropyl acetate 127.83
    DMAc 317.44
    2-ethoxyethanol 190.93
    isopentanol 295.57
    n-heptane 76.03
    ethyl formate 131.37
    1,2-dichloroethane 246.53
    n-hexanol 437.9
    2-methoxyethanol 343.4
    isobutyl acetate 91.49
    tetrachloromethane 135.45
    n-pentyl acetate 133.78
    transcutol 590.92
    n-heptanol 168.09
    ethylbenzene 108.79
    MIBK 144.52
    2-propoxyethanol 387.21
    tert-butanol 524.04
    MTBE 291.13
    2-butoxyethanol 198.88
    propionic acid 240.08
    o-xylene 118.77
    formic acid 46.34
    diethyl ether 212.24
    m-xylene 123.31
    p-xylene 131.15
    chlorobenzene 178.9
    dimethyl carbonate 57.28
    n-octane 30.12
    formamide 57.74
    cyclopentanone 380.26
    2-pentanone 214.41
    anisole 174.93
    cyclopentyl methyl ether 230.58
    gamma-butyrolactone 327.88
    1-methoxy-2-propanol 345.81
    pyridine 295.11
    3-pentanone 150.95
    furfural 318.6
    n-dodecane 27.79
    diethylene glycol 253.75
    diisopropyl ether 78.46
    tert-amyl alcohol 406.02
    acetylacetone 194.68
    n-hexadecane 30.21
    acetophenone 146.23
    methyl propionate 161.88
    isopentyl acetate 220.45
    trichloroethylene 508.62
    n-nonanol 161.04
    cyclohexanol 332.28
    benzyl alcohol 158.97
    2-ethylhexanol 237.54
    isooctanol 131.43
    dipropyl ether 171.82
    1,2-dichlorobenzene 170.54
    ethyl lactate 87.17
    propylene carbonate 216.18
    n-methylformamide 145.08
    2-pentanol 271.67
    n-pentane 77.02
    1-propoxy-2-propanol 324.18
    1-methoxy-2-propyl acetate 210.47
    2-(2-methoxypropoxy) propanol 233.54
    mesitylene 85.42
    ε-caprolactone 305.44
    p-cymene 102.83
    epichlorohydrin 367.15
    1,1,1-trichloroethane 364.52
    2-aminoethanol 205.87
    morpholine-4-carbaldehyde 347.82
    sulfolane 376.12
    2,2,4-trimethylpentane 44.37
    2-methyltetrahydrofuran 428.72
    n-hexyl acetate 230.1
    isooctane 37.94
    2-(2-butoxyethoxy)ethanol 265.87
    sec-butyl acetate 96.13
    tert-butyl acetate 154.63
    decalin 57.31
    glycerin 209.43
    diglyme 366.75
    acrylic acid 177.18
    isopropyl myristate 108.6
    n-butyric acid 299.58
    acetyl acetate 112.62
    di(2-ethylhexyl) phthalate 111.82
    ethyl propionate 103.55
    nitromethane 214.32
    1,2-diethoxyethane 210.03
    benzonitrile 216.84
    trioctyl phosphate 84.05
    1-bromopropane 265.09
    gamma-valerolactone 417.77
    n-decanol 123.48
    triethyl phosphate 88.11
    4-methyl-2-pentanol 155.64
    propionitrile 238.96
    vinylene carbonate 188.47
    1,1,2-trichlorotrifluoroethane 286.54
    DMS 145.12
    cumene 90.43
    2-octanol 136.53
    2-hexanone 166.23
    octyl acetate 138.15
    limonene 165.25
    1,2-dimethoxyethane 297.22
    ethyl orthosilicate 83.92
    tributyl phosphate 95.55
    diacetone alcohol 238.4
    N,N-dimethylaniline 133.43
    acrylonitrile 245.01
    aniline 182.56
    1,3-propanediol 245.01
    bromobenzene 190.5
    dibromomethane 400.43
    1,1,2,2-tetrachloroethane 440.37
    2-methyl-cyclohexyl acetate 151.01
    tetrabutyl urea 121.28
    diisobutyl methanol 132.32
    2-phenylethanol 205.13
    styrene 122.71
    dioctyl adipate 143.48
    dimethyl sulfate 94.81
    ethyl butyrate 147.36
    methyl lactate 116.06
    butyl lactate 134.72
    diethyl carbonate 104.4
    propanediol butyl ether 244.11
    triethyl orthoformate 111.56
    p-tert-butyltoluene 106.67
    methyl 4-tert-butylbenzoate 180.12
    morpholine 494.33
    tert-butylamine 345.88
    n-dodecanol 99.03
    dimethoxymethane 172.27
    ethylene carbonate 149.2
    cyrene 162.32
    2-ethoxyethyl acetate 170.25
    2-ethylhexyl acetate 179.56
    1,2,4-trichlorobenzene 207.41
    4-methylpyridine 314.53
    dibutyl ether 152.8
    2,6-dimethyl-4-heptanol 132.32
    DEF 189.32
    dimethyl isosorbide 310.31
    tetrachloroethylene 263.56
    eugenol 175.8
    triacetin 199.51
    span 80 246.41
    1,4-butanediol 109.62
    1,1-dichloroethane 391.82
    2-methyl-1-pentanol 202.26
    methyl formate 98.46
    2-methyl-1-butanol 289.95
    n-decane 40.01
    butyronitrile 267.37
    3,7-dimethyl-1-octanol 192.6
    1-chlorooctane 115.13
    1-chlorotetradecane 56.62
    n-nonane 40.87
    undecane 32.79
    tert-butylcyclohexane 62.83
    cyclooctane 36.67
    cyclopentanol 331.27
    tetrahydropyran 431.2
    tert-amyl methyl ether 210.34
    2,5,8-trioxanonane 301.0
    1-hexene 199.29
    2-isopropoxyethanol 168.82
    2,2,2-trifluoroethanol 64.09
    methyl butyrate 140.09

    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