3-Hepten-2-one, 3-methyl-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    39899-08-6

    Molecular formula
    C8H14O

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.33%
    Ketonic 65.36%
    Herbal 61.99%
    Cheesy 49.65%
    Fatty 44.97%
    Spicy 41.12%
    Green 40.27%
    Dairy 38.57%
    Earthy 37.62%
    Fresh 37.57%

     

    Flavor
    Fruity 52.66%
    Herbal 52.14%
    Green 46.3%
    Spicy 45.95%
    Sweet 42.89%
    Woody 41.08%
    Earthy 39.18%
    Floral 37.97%
    Nutty 34.59%
    Citrus 34.04%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    9.39 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    170°C

    Flash point

    • 53.58 ˚C est.

  • Synonyms

    • 3-Hepten-2-one, 3-methyl-
    • n-C3H7CH=C(CH3)C(=O)CH3
    • RefChem:94013
    • IZBMUZVSTLWUTH-VOTSOKGWSA-N
    • 3-METHYL-3-HEPTEN-2-ONE
    • 39899-08-6
    • (E)-3-methylhept-3-en-2-one
    • SCHEMBL6752709
    • CHEBI:172028
    • (3E)-3-Methyl-3-hepten-2-one
    • (3E)-3-methylhept-3-en-2-one
    • (3E)-3-Methyl-3-hepten-2-one #
    • AKOS006275779
    • 39899-08-6

  • Applications

    3-Hepten-2-one, 3-methyl- (CAS 39899-08-6) is a fragrance-related ketone commonly used as an aroma ingredient and as a synthetic intermediate in industrial manufacturing; in practice, it may be used in the following applications: as an aroma component in perfumery and flavor formulations; as a fragrance ingredient in cosmetics and personal care products; as an odorant in household products such as room fresheners and cleaners; as a chemical intermediate for the synthesis of other aroma compounds in industrial production; and as a potential aroma and flavor ingredient in food processing, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1137.32
    methanol 802.77
    isopropanol 1313.4
    water 1.99
    ethyl acetate 648.73
    n-propanol 1022.32
    acetone 833.43
    n-butanol 1013.68
    acetonitrile 994.27
    DMF 852.17
    toluene 462.8
    isobutanol 866.25
    1,4-dioxane 1438.15
    methyl acetate 668.62
    THF 1218.67
    2-butanone 835.34
    n-pentanol 673.95
    sec-butanol 1256.87
    n-hexane 390.04
    ethylene glycol 163.74
    NMP 845.6
    cyclohexane 422.03
    DMSO 691.49
    n-butyl acetate 843.83
    n-octanol 613.47
    chloroform 2920.93
    n-propyl acetate 417.98
    acetic acid 572.69
    dichloromethane 2177.12
    cyclohexanone 1206.22
    propylene glycol 317.11
    isopropyl acetate 388.19
    DMAc 679.12
    2-ethoxyethanol 534.95
    isopentanol 861.28
    n-heptane 276.96
    ethyl formate 469.17
    1,2-dichloroethane 1010.76
    n-hexanol 1030.73
    2-methoxyethanol 767.44
    isobutyl acetate 284.59
    tetrachloromethane 629.84
    n-pentyl acetate 508.5
    transcutol 1513.37
    n-heptanol 525.35
    ethylbenzene 363.74
    MIBK 383.59
    2-propoxyethanol 841.61
    tert-butanol 1453.27
    MTBE 955.52
    2-butoxyethanol 574.55
    propionic acid 634.44
    o-xylene 366.56
    formic acid 139.61
    diethyl ether 783.38
    m-xylene 329.16
    p-xylene 470.67
    chlorobenzene 644.44
    dimethyl carbonate 129.36
    n-octane 120.68
    formamide 196.72
    cyclopentanone 1053.15
    2-pentanone 610.09
    anisole 518.26
    cyclopentyl methyl ether 649.83
    gamma-butyrolactone 991.01
    1-methoxy-2-propanol 670.88
    pyridine 1027.71
    3-pentanone 439.21
    furfural 855.31
    n-dodecane 90.72
    diethylene glycol 471.15
    diisopropyl ether 268.29
    tert-amyl alcohol 1209.31
    acetylacetone 488.25
    n-hexadecane 99.96
    acetophenone 423.63
    methyl propionate 397.47
    isopentyl acetate 700.33
    trichloroethylene 1892.59
    n-nonanol 485.15
    cyclohexanol 972.19
    benzyl alcohol 435.12
    2-ethylhexanol 656.38
    isooctanol 413.3
    dipropyl ether 552.26
    1,2-dichlorobenzene 574.25
    ethyl lactate 201.62
    propylene carbonate 611.89
    n-methylformamide 423.15
    2-pentanol 788.55
    n-pentane 310.74
    1-propoxy-2-propanol 681.73
    1-methoxy-2-propyl acetate 463.97
    2-(2-methoxypropoxy) propanol 494.01
    mesitylene 234.34
    ε-caprolactone 941.14
    p-cymene 289.1
    epichlorohydrin 1126.06
    1,1,1-trichloroethane 1433.64
    2-aminoethanol 409.32
    morpholine-4-carbaldehyde 892.71
    sulfolane 978.37
    2,2,4-trimethylpentane 150.68
    2-methyltetrahydrofuran 1311.46
    n-hexyl acetate 797.14
    isooctane 114.5
    2-(2-butoxyethoxy)ethanol 635.83
    sec-butyl acetate 308.66
    tert-butyl acetate 415.84
    decalin 185.21
    glycerin 300.54
    diglyme 943.15
    acrylic acid 443.43
    isopropyl myristate 294.17
    n-butyric acid 837.37
    acetyl acetate 321.63
    di(2-ethylhexyl) phthalate 249.66
    ethyl propionate 333.72
    nitromethane 702.26
    1,2-diethoxyethane 700.95
    benzonitrile 712.14
    trioctyl phosphate 200.28
    1-bromopropane 1059.58
    gamma-valerolactone 1126.02
    n-decanol 346.29
    triethyl phosphate 224.33
    4-methyl-2-pentanol 410.88
    propionitrile 874.43
    vinylene carbonate 578.9
    1,1,2-trichlorotrifluoroethane 678.09
    DMS 346.06
    cumene 277.05
    2-octanol 450.28
    2-hexanone 539.37
    octyl acetate 374.84
    limonene 467.56
    1,2-dimethoxyethane 901.68
    ethyl orthosilicate 228.34
    tributyl phosphate 238.52
    diacetone alcohol 488.55
    N,N-dimethylaniline 369.09
    acrylonitrile 817.42
    aniline 534.56
    1,3-propanediol 546.86
    bromobenzene 706.37
    dibromomethane 1720.27
    1,1,2,2-tetrachloroethane 1553.24
    2-methyl-cyclohexyl acetate 402.56
    tetrabutyl urea 291.41
    diisobutyl methanol 335.99
    2-phenylethanol 504.96
    styrene 419.93
    dioctyl adipate 348.18
    dimethyl sulfate 208.65
    ethyl butyrate 498.29
    methyl lactate 212.81
    butyl lactate 349.6
    diethyl carbonate 318.64
    propanediol butyl ether 535.55
    triethyl orthoformate 326.96
    p-tert-butyltoluene 280.5
    methyl 4-tert-butylbenzoate 409.51
    morpholine 1532.63
    tert-butylamine 1134.89
    n-dodecanol 267.79
    dimethoxymethane 401.36
    ethylene carbonate 476.03
    cyrene 336.16
    2-ethoxyethyl acetate 490.0
    2-ethylhexyl acetate 560.74
    1,2,4-trichlorobenzene 660.61
    4-methylpyridine 1075.66
    dibutyl ether 591.29
    2,6-dimethyl-4-heptanol 335.99
    DEF 611.55
    dimethyl isosorbide 632.0
    tetrachloroethylene 982.62
    eugenol 403.9
    triacetin 464.31
    span 80 508.4
    1,4-butanediol 262.83
    1,1-dichloroethane 1599.21
    2-methyl-1-pentanol 643.41
    methyl formate 280.06
    2-methyl-1-butanol 858.65
    n-decane 150.84
    butyronitrile 1048.29
    3,7-dimethyl-1-octanol 508.9
    1-chlorooctane 443.42
    1-chlorotetradecane 176.57
    n-nonane 165.27
    undecane 112.41
    tert-butylcyclohexane 195.29
    cyclooctane 132.06
    cyclopentanol 936.3
    tetrahydropyran 1442.84
    tert-amyl methyl ether 642.15
    2,5,8-trioxanonane 670.79
    1-hexene 805.82
    2-isopropoxyethanol 454.92
    2,2,2-trifluoroethanol 163.79
    methyl butyrate 508.54

    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