3,4-Heptanedione

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  • Identifiers

    CAS number
    13706-89-3

    Molecular formula
    C7H12O2

    SMILES
    CCCC(=O)C(=O)CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 75.37%
    Caramellic 74.52%
    Sweet 71.88%
    Buttery 71.82%
    Fatty 61.77%
    Creamy 58.96%
    Cheesy 52.1%
    Nutty 46.87%
    Oily 45.28%
    Dairy 36.83%

     

    Flavor
    Caramel 66.95%
    Sweet 60.06%
    Butter 56.08%
    Creamy 55.6%
    Buttery 52.74%
    Fruity 48.42%
    Nutty 45.68%
    Cheese 44.94%
    Oily 42.87%
    Fatty 40.12%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.92 (neutral)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    162°C

    Flash point

    • 54.29 ˚C est.

  • Synonyms

    • 3,4-Heptanedione
    • 13706-89-3
    • UNII-4K84DB0XPA
    • EINECS 237-242-3
    • 4K84DB0XPA
    • DTXSID3065588
    • RefChem:91250
    • DTXCID3034404
    • 237-242-3
    • heptane-3,4-dione
    • 4-heptaonone
    • SCHEMBL105956
    • CHEBI:173490
    • DA-24673
    • NS00024448
    • Q27259850
    • 13706-89-3

  • Applications

    3,4-Heptanedione (CAS 13706-89-3) is primarily used as an intermediate in organic synthesis, providing a diketone scaffold for the preparation of specialty chemicals and derivatives. In fragrance and perfumery, it may serve as an odorant or fragrance precursor, contributing to aroma profiles. In cosmetics and personal care, it is commonly evaluated for use as a fragrance ingredient or intermediate within regulatory limits. In industrial manufacturing, it can act as a precursor to other diketone derivatives and resins, and may find applications in coatings and inks as a reactive intermediate. In polymers and plastics, it can serve as a building block for certain specialty polymer systems. All applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1596.55
    methanol 2163.74
    isopropanol 1387.86
    water 22.22
    ethyl acetate 1323.65
    n-propanol 1259.85
    acetone 2299.96
    n-butanol 1234.32
    acetonitrile 2856.94
    DMF 2708.64
    toluene 642.72
    isobutanol 1040.86
    1,4-dioxane 2040.84
    methyl acetate 1578.44
    THF 1813.68
    2-butanone 1578.84
    n-pentanol 1013.8
    sec-butanol 1263.64
    n-hexane 335.74
    ethylene glycol 431.94
    NMP 2405.74
    cyclohexane 521.16
    DMSO 1962.76
    n-butyl acetate 1514.31
    n-octanol 923.96
    chloroform 5367.9
    n-propyl acetate 1214.93
    acetic acid 2340.99
    dichloromethane 5336.4
    cyclohexanone 2457.89
    propylene glycol 468.69
    isopropyl acetate 728.31
    DMAc 1861.35
    2-ethoxyethanol 1126.53
    isopentanol 988.23
    n-heptane 234.96
    ethyl formate 1560.97
    1,2-dichloroethane 2692.85
    n-hexanol 980.02
    2-methoxyethanol 1629.57
    isobutyl acetate 647.76
    tetrachloromethane 1102.47
    n-pentyl acetate 1108.59
    transcutol 2587.87
    n-heptanol 665.64
    ethylbenzene 599.55
    MIBK 679.91
    2-propoxyethanol 1157.08
    tert-butanol 1356.92
    MTBE 959.81
    2-butoxyethanol 910.88
    propionic acid 1547.32
    o-xylene 557.09
    formic acid 867.31
    diethyl ether 1013.07
    m-xylene 490.18
    p-xylene 904.16
    chlorobenzene 1766.89
    dimethyl carbonate 531.02
    n-octane 151.91
    formamide 1328.84
    cyclopentanone 2305.02
    2-pentanone 1226.04
    anisole 1046.85
    cyclopentyl methyl ether 909.45
    gamma-butyrolactone 2982.45
    1-methoxy-2-propanol 1045.83
    pyridine 2292.02
    3-pentanone 964.56
    furfural 2958.65
    n-dodecane 128.52
    diethylene glycol 902.64
    diisopropyl ether 349.83
    tert-amyl alcohol 1183.3
    acetylacetone 1257.11
    n-hexadecane 144.75
    acetophenone 1165.31
    methyl propionate 1021.58
    isopentyl acetate 1119.55
    trichloroethylene 5466.41
    n-nonanol 728.43
    cyclohexanol 1263.95
    benzyl alcohol 879.71
    2-ethylhexanol 713.65
    isooctanol 515.93
    dipropyl ether 649.45
    1,2-dichlorobenzene 1751.94
    ethyl lactate 551.51
    propylene carbonate 1804.59
    n-methylformamide 1917.01
    2-pentanol 842.51
    n-pentane 265.82
    1-propoxy-2-propanol 918.24
    1-methoxy-2-propyl acetate 779.2
    2-(2-methoxypropoxy) propanol 736.1
    mesitylene 401.18
    ε-caprolactone 1995.72
    p-cymene 447.66
    epichlorohydrin 2596.04
    1,1,1-trichloroethane 2734.98
    2-aminoethanol 728.86
    morpholine-4-carbaldehyde 2091.51
    sulfolane 2833.91
    2,2,4-trimethylpentane 149.39
    2-methyltetrahydrofuran 1562.63
    n-hexyl acetate 1579.55
    isooctane 111.42
    2-(2-butoxyethoxy)ethanol 988.82
    sec-butyl acetate 660.55
    tert-butyl acetate 742.11
    decalin 246.3
    glycerin 589.61
    diglyme 2019.27
    acrylic acid 1506.88
    isopropyl myristate 525.76
    n-butyric acid 1780.28
    acetyl acetate 897.39
    di(2-ethylhexyl) phthalate 421.84
    ethyl propionate 904.64
    nitromethane 3686.58
    1,2-diethoxyethane 1112.55
    benzonitrile 2004.57
    trioctyl phosphate 395.58
    1-bromopropane 1483.6
    gamma-valerolactone 2626.17
    n-decanol 520.08
    triethyl phosphate 472.71
    4-methyl-2-pentanol 446.0
    propionitrile 1801.8
    vinylene carbonate 2005.25
    1,1,2-trichlorotrifluoroethane 1903.35
    DMS 950.73
    cumene 451.71
    2-octanol 639.53
    2-hexanone 1149.2
    octyl acetate 710.44
    limonene 620.68
    1,2-dimethoxyethane 2018.55
    ethyl orthosilicate 419.53
    tributyl phosphate 497.95
    diacetone alcohol 767.6
    N,N-dimethylaniline 717.27
    acrylonitrile 2528.88
    aniline 866.08
    1,3-propanediol 1027.13
    bromobenzene 1828.3
    dibromomethane 3256.78
    1,1,2,2-tetrachloroethane 3937.43
    2-methyl-cyclohexyl acetate 694.44
    tetrabutyl urea 637.57
    diisobutyl methanol 397.88
    2-phenylethanol 816.93
    styrene 845.33
    dioctyl adipate 700.08
    dimethyl sulfate 838.85
    ethyl butyrate 1011.39
    methyl lactate 562.76
    butyl lactate 758.19
    diethyl carbonate 798.92
    propanediol butyl ether 917.57
    triethyl orthoformate 619.87
    p-tert-butyltoluene 395.43
    methyl 4-tert-butylbenzoate 846.78
    morpholine 1958.12
    tert-butylamine 990.15
    n-dodecanol 391.24
    dimethoxymethane 1100.59
    ethylene carbonate 1564.46
    cyrene 609.13
    2-ethoxyethyl acetate 1025.74
    2-ethylhexyl acetate 868.32
    1,2,4-trichlorobenzene 1739.49
    4-methylpyridine 2126.05
    dibutyl ether 923.47
    2,6-dimethyl-4-heptanol 397.88
    DEF 1534.94
    dimethyl isosorbide 1043.13
    tetrachloroethylene 2905.45
    eugenol 832.11
    triacetin 1044.6
    span 80 718.13
    1,4-butanediol 589.16
    1,1-dichloroethane 2764.13
    2-methyl-1-pentanol 885.59
    methyl formate 1648.2
    2-methyl-1-butanol 981.64
    n-decane 214.5
    butyronitrile 2043.57
    3,7-dimethyl-1-octanol 703.63
    1-chlorooctane 725.14
    1-chlorotetradecane 289.54
    n-nonane 234.42
    undecane 158.84
    tert-butylcyclohexane 224.37
    cyclooctane 157.09
    cyclopentanol 1305.73
    tetrahydropyran 1717.19
    tert-amyl methyl ether 708.32
    2,5,8-trioxanonane 1211.65
    1-hexene 870.04
    2-isopropoxyethanol 753.95
    2,2,2-trifluoroethanol 783.21
    methyl butyrate 1483.61

    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