4-Methyl-3-hepten-2-one

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  • Identifiers

    CAS number
    22319-25-1

    Molecular formula
    C8H14O

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 79.05%
    Herbal 67.09%
    Green 64.13%
    Ketonic 59.91%
    Sweet 56.54%
    Earthy 52.09%
    Woody 51.64%
    Spicy 50.38%
    Mint 46.39%
    Fresh 43.66%

     

    Flavor
    Sweet 55.73%
    Green 52.01%
    Earthy 50.67%
    Fruity 42.61%
    Woody 42.61%
    Herbal 38.08%
    Spicy 35.43%
    Floral 32.95%
    Dry 32.21%
    Citrus 30.91%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    9.2 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    163°C

    Flash point

    • 57.65 ˚C est.

  • Synonyms

    • 4-METHYL-3-HEPTEN-2-ONE
    • 22319-25-1
    • RefChem:525243
    • (E)-4-methylhept-3-en-2-one
    • 3-Hepten-2-one, 4-methyl-
    • 23732-22-1
    • SCHEMBL9317697
    • URFGREAPSNSHAH-VOTSOKGWSA-N
    • (3E)-4-Methyl-3-hepten-2-one #
    • SY458713
    • NS00125766
    • 22319-25-1

  • Applications

    4-Methyl-3-hepten-2-one is primarily used as a fragrance ingredient in the perfume and fragrance industry. It is also used as an aroma compound in cosmetics and personal care products. It is evaluated for flavor applications as a synthetic aroma component in food formulations. Additionally, it is often regarded as an intermediate in the synthesis of other fragrance compounds in industrial manufacturing. In household products such as detergents and cleaners, it is used as a scent additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1920.55
    methanol 2291.63
    isopropanol 1511.01
    water 3.86
    ethyl acetate 800.84
    n-propanol 1406.14
    acetone 1203.31
    n-butanol 1423.99
    acetonitrile 1155.81
    DMF 1083.95
    toluene 473.8
    isobutanol 1030.45
    1,4-dioxane 1979.69
    methyl acetate 685.74
    THF 2496.98
    2-butanone 766.9
    n-pentanol 827.99
    sec-butanol 1162.68
    n-hexane 666.93
    ethylene glycol 369.19
    NMP 1060.66
    cyclohexane 868.69
    DMSO 887.41
    n-butyl acetate 867.96
    n-octanol 671.25
    chloroform 2487.57
    n-propyl acetate 408.98
    acetic acid 1212.94
    dichloromethane 1815.54
    cyclohexanone 1522.71
    propylene glycol 511.91
    isopropyl acetate 442.88
    DMAc 675.25
    2-ethoxyethanol 623.83
    isopentanol 993.76
    n-heptane 564.77
    ethyl formate 565.39
    1,2-dichloroethane 938.96
    n-hexanol 1866.14
    2-methoxyethanol 1267.64
    isobutyl acetate 267.39
    tetrachloromethane 540.53
    n-pentyl acetate 441.45
    transcutol 1796.48
    n-heptanol 568.4
    ethylbenzene 270.43
    MIBK 453.27
    2-propoxyethanol 1453.21
    tert-butanol 1567.93
    MTBE 985.25
    2-butoxyethanol 585.6
    propionic acid 811.81
    o-xylene 308.93
    formic acid 338.69
    diethyl ether 1255.27
    m-xylene 353.19
    p-xylene 325.2
    chlorobenzene 561.64
    dimethyl carbonate 192.67
    n-octane 140.72
    formamide 309.42
    cyclopentanone 1270.45
    2-pentanone 775.64
    anisole 397.75
    cyclopentyl methyl ether 1154.66
    gamma-butyrolactone 1334.93
    1-methoxy-2-propanol 910.18
    pyridine 947.48
    3-pentanone 514.28
    furfural 834.16
    n-dodecane 98.15
    diethylene glycol 842.66
    diisopropyl ether 348.67
    tert-amyl alcohol 1104.84
    acetylacetone 608.63
    n-hexadecane 108.88
    acetophenone 313.92
    methyl propionate 513.63
    isopentyl acetate 703.64
    trichloroethylene 1507.34
    n-nonanol 508.51
    cyclohexanol 1421.84
    benzyl alcohol 352.06
    2-ethylhexanol 882.88
    isooctanol 384.37
    dipropyl ether 821.25
    1,2-dichlorobenzene 455.69
    ethyl lactate 206.51
    propylene carbonate 741.64
    n-methylformamide 614.48
    2-pentanol 894.31
    n-pentane 603.13
    1-propoxy-2-propanol 965.23
    1-methoxy-2-propyl acetate 594.51
    2-(2-methoxypropoxy) propanol 536.59
    mesitylene 241.73
    ε-caprolactone 1123.15
    p-cymene 265.74
    epichlorohydrin 1210.8
    1,1,1-trichloroethane 1130.1
    2-aminoethanol 696.25
    morpholine-4-carbaldehyde 1066.6
    sulfolane 1164.9
    2,2,4-trimethylpentane 165.28
    2-methyltetrahydrofuran 1826.11
    n-hexyl acetate 827.16
    isooctane 135.32
    2-(2-butoxyethoxy)ethanol 721.28
    sec-butyl acetate 263.19
    tert-butyl acetate 497.15
    decalin 223.39
    glycerin 508.43
    diglyme 1030.07
    acrylic acid 566.29
    isopropyl myristate 309.58
    n-butyric acid 1184.18
    acetyl acetate 418.87
    di(2-ethylhexyl) phthalate 274.64
    ethyl propionate 339.76
    nitromethane 1064.33
    1,2-diethoxyethane 697.56
    benzonitrile 534.82
    trioctyl phosphate 228.92
    1-bromopropane 956.56
    gamma-valerolactone 1421.27
    n-decanol 362.95
    triethyl phosphate 212.16
    4-methyl-2-pentanol 431.37
    propionitrile 868.67
    vinylene carbonate 619.43
    1,1,2-trichlorotrifluoroethane 769.23
    DMS 376.17
    cumene 199.32
    2-octanol 417.29
    2-hexanone 536.9
    octyl acetate 398.18
    limonene 560.6
    1,2-dimethoxyethane 1138.87
    ethyl orthosilicate 222.84
    tributyl phosphate 263.3
    diacetone alcohol 575.14
    N,N-dimethylaniline 290.97
    acrylonitrile 747.11
    aniline 521.9
    1,3-propanediol 849.72
    bromobenzene 575.89
    dibromomethane 1466.57
    1,1,2,2-tetrachloroethane 1293.88
    2-methyl-cyclohexyl acetate 420.22
    tetrabutyl urea 342.78
    diisobutyl methanol 373.8
    2-phenylethanol 535.95
    styrene 300.84
    dioctyl adipate 381.5
    dimethyl sulfate 272.14
    ethyl butyrate 476.28
    methyl lactate 276.76
    butyl lactate 333.83
    diethyl carbonate 294.36
    propanediol butyl ether 625.49
    triethyl orthoformate 334.43
    p-tert-butyltoluene 258.65
    methyl 4-tert-butylbenzoate 395.47
    morpholine 2077.49
    tert-butylamine 1227.37
    n-dodecanol 279.99
    dimethoxymethane 770.15
    ethylene carbonate 564.75
    cyrene 363.03
    2-ethoxyethyl acetate 466.04
    2-ethylhexyl acetate 575.69
    1,2,4-trichlorobenzene 492.48
    4-methylpyridine 911.37
    dibutyl ether 632.17
    2,6-dimethyl-4-heptanol 373.8
    DEF 728.81
    dimethyl isosorbide 819.86
    tetrachloroethylene 887.18
    eugenol 369.81
    triacetin 476.01
    span 80 596.86
    1,4-butanediol 349.11
    1,1-dichloroethane 1216.54
    2-methyl-1-pentanol 636.04
    methyl formate 476.05
    2-methyl-1-butanol 953.12
    n-decane 168.55
    butyronitrile 1130.61
    3,7-dimethyl-1-octanol 543.88
    1-chlorooctane 462.85
    1-chlorotetradecane 177.44
    n-nonane 196.81
    undecane 123.02
    tert-butylcyclohexane 205.88
    cyclooctane 260.81
    cyclopentanol 1257.79
    tetrahydropyran 2132.8
    tert-amyl methyl ether 705.22
    2,5,8-trioxanonane 760.55
    1-hexene 1012.72
    2-isopropoxyethanol 444.9
    2,2,2-trifluoroethanol 282.01
    methyl butyrate 484.41

    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