2-Methyl-6-(4-methylphenyl)heptan-3-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    39027-62-8

    Molecular formula
    C15H22O

    SMILES
    CC1=CC=C(C=C1)C(C)CCC(=O)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 81.58%
    Green 49.7%
    Woody 49.1%
    Fruity 47.07%
    Fresh 46.86%
    Lily 40.72%
    Herbal 38.06%
    Sweet 36.94%
    Rose 34.26%
    Citrus 32.8%

     

    Flavor
    Green 52.59%
    Floral 49.86%
    Herbal 48.95%
    Fresh 33.91%
    Woody 31.98%
    Herb 30.43%
    Spicy 28.08%
    Fruity 27.96%
    Jasmin 25.89%
    Citrus 25.09%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.44 (weak base)

    Molecular weight
    218.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    290°C

    Flash point

    • 120.6 ˚C est.

  • Synonyms

    • 2-Methyl-6-(4-methylphenyl)heptan-3-one
    • 1,3,5-Bisabolatrien-10-one
    • 39027-62-8
    • 2-Methyl-6-(4-methylphenyl)-3-heptanone
    • DTXSID20784239
    • CHEBI:191438
    • 39027-62-8

  • Applications

    2-Methyl-6-(4-methylphenyl)heptan-3-one (CAS 39027-62-8) is typically used as a fragrance ingredient and fixative in perfumery, helping to provide and prolong aroma in cosmetics and personal care products. It may also serve as a chemical intermediate in the synthesis of fragrance compounds and is sometimes evaluated for fragrance applications in household products such as detergents, cleaners, and air fresheners. In coatings and inks, it can function as an odorant additive to tailor scent profiles. In industrial manufacturing, it may be considered as part of fragrance formulations for polymer or plastic applications, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1288.23
    methanol 1168.65
    isopropanol 960.78
    water 0.6
    ethyl acetate 2761.09
    n-propanol 954.68
    acetone 1439.4
    n-butanol 953.19
    acetonitrile 1825.88
    DMF 956.81
    toluene 960.44
    isobutanol 611.58
    1,4-dioxane 3211.87
    methyl acetate 1773.23
    THF 1739.17
    2-butanone 1624.75
    n-pentanol 692.71
    sec-butanol 726.01
    n-hexane 211.78
    ethylene glycol 56.25
    NMP 513.89
    cyclohexane 213.78
    DMSO 503.31
    n-butyl acetate 2023.97
    n-octanol 257.39
    chloroform 3992.83
    n-propyl acetate 1428.1
    acetic acid 670.39
    dichloromethane 3686.28
    cyclohexanone 1723.53
    propylene glycol 117.76
    isopropyl acetate 1357.71
    DMAc 1005.77
    2-ethoxyethanol 943.36
    isopentanol 900.62
    n-heptane 85.29
    ethyl formate 950.99
    1,2-dichloroethane 2204.35
    n-hexanol 838.85
    2-methoxyethanol 1107.77
    isobutyl acetate 892.25
    tetrachloromethane 565.65
    n-pentyl acetate 709.32
    transcutol 3719.7
    n-heptanol 310.3
    ethylbenzene 619.89
    MIBK 772.62
    2-propoxyethanol 1214.19
    tert-butanol 1202.53
    MTBE 1970.12
    2-butoxyethanol 615.05
    propionic acid 582.3
    o-xylene 508.35
    formic acid 124.32
    diethyl ether 2376.91
    m-xylene 537.18
    p-xylene 753.94
    chlorobenzene 1137.47
    dimethyl carbonate 316.64
    n-octane 38.07
    formamide 292.45
    cyclopentanone 1194.93
    2-pentanone 1317.68
    anisole 1115.03
    cyclopentyl methyl ether 787.87
    gamma-butyrolactone 1234.08
    1-methoxy-2-propanol 761.33
    pyridine 2041.81
    3-pentanone 973.06
    furfural 1203.68
    n-dodecane 23.42
    diethylene glycol 443.28
    diisopropyl ether 502.4
    tert-amyl alcohol 868.94
    acetylacetone 1215.93
    n-hexadecane 28.48
    acetophenone 847.74
    methyl propionate 1070.09
    isopentyl acetate 1589.08
    trichloroethylene 3647.51
    n-nonanol 236.59
    cyclohexanol 600.57
    benzyl alcohol 644.35
    2-ethylhexanol 530.64
    isooctanol 269.87
    dipropyl ether 969.73
    1,2-dichlorobenzene 959.07
    ethyl lactate 295.49
    propylene carbonate 871.37
    n-methylformamide 533.95
    2-pentanol 645.75
    n-pentane 102.79
    1-propoxy-2-propanol 927.99
    1-methoxy-2-propyl acetate 1256.75
    2-(2-methoxypropoxy) propanol 555.19
    mesitylene 315.21
    ε-caprolactone 1424.69
    p-cymene 275.77
    epichlorohydrin 1925.59
    1,1,1-trichloroethane 1997.67
    2-aminoethanol 222.66
    morpholine-4-carbaldehyde 1199.9
    sulfolane 762.68
    2,2,4-trimethylpentane 68.36
    2-methyltetrahydrofuran 1451.67
    n-hexyl acetate 815.39
    isooctane 57.46
    2-(2-butoxyethoxy)ethanol 828.71
    sec-butyl acetate 1029.57
    tert-butyl acetate 1193.06
    decalin 127.62
    glycerin 133.68
    diglyme 1799.23
    acrylic acid 359.51
    isopropyl myristate 295.34
    n-butyric acid 1259.26
    acetyl acetate 1113.6
    di(2-ethylhexyl) phthalate 236.53
    ethyl propionate 1126.16
    nitromethane 1299.43
    1,2-diethoxyethane 2077.45
    benzonitrile 990.16
    trioctyl phosphate 150.04
    1-bromopropane 1366.1
    gamma-valerolactone 1871.82
    n-decanol 163.71
    triethyl phosphate 338.69
    4-methyl-2-pentanol 370.72
    propionitrile 1175.3
    vinylene carbonate 920.89
    1,1,2-trichlorotrifluoroethane 791.11
    DMS 631.77
    cumene 361.95
    2-octanol 208.77
    2-hexanone 1154.19
    octyl acetate 335.85
    limonene 356.6
    1,2-dimethoxyethane 2216.4
    ethyl orthosilicate 366.21
    tributyl phosphate 226.1
    diacetone alcohol 727.77
    N,N-dimethylaniline 583.74
    acrylonitrile 1138.18
    aniline 787.14
    1,3-propanediol 460.78
    bromobenzene 1242.39
    dibromomethane 2393.54
    1,1,2,2-tetrachloroethane 2596.76
    2-methyl-cyclohexyl acetate 642.95
    tetrabutyl urea 242.91
    diisobutyl methanol 274.51
    2-phenylethanol 666.61
    styrene 808.66
    dioctyl adipate 401.37
    dimethyl sulfate 320.43
    ethyl butyrate 1255.43
    methyl lactate 229.6
    butyl lactate 393.72
    diethyl carbonate 736.66
    propanediol butyl ether 388.53
    triethyl orthoformate 715.18
    p-tert-butyltoluene 256.37
    methyl 4-tert-butylbenzoate 496.08
    morpholine 2924.83
    tert-butylamine 796.85
    n-dodecanol 120.79
    dimethoxymethane 918.33
    ethylene carbonate 830.92
    cyrene 376.73
    2-ethoxyethyl acetate 1087.78
    2-ethylhexyl acetate 1195.51
    1,2,4-trichlorobenzene 979.5
    4-methylpyridine 2053.86
    dibutyl ether 690.41
    2,6-dimethyl-4-heptanol 274.51
    DEF 1253.92
    dimethyl isosorbide 894.59
    tetrachloroethylene 1689.26
    eugenol 490.78
    triacetin 651.04
    span 80 425.29
    1,4-butanediol 192.59
    1,1-dichloroethane 2305.29
    2-methyl-1-pentanol 690.23
    methyl formate 373.52
    2-methyl-1-butanol 741.69
    n-decane 49.73
    butyronitrile 1416.49
    3,7-dimethyl-1-octanol 323.28
    1-chlorooctane 243.02
    1-chlorotetradecane 80.45
    n-nonane 47.69
    undecane 32.36
    tert-butylcyclohexane 129.46
    cyclooctane 63.29
    cyclopentanol 361.97
    tetrahydropyran 2438.3
    tert-amyl methyl ether 971.79
    2,5,8-trioxanonane 999.52
    1-hexene 793.22
    2-isopropoxyethanol 710.71
    2,2,2-trifluoroethanol 179.42
    methyl butyrate 1509.45

    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