Heptanoic acid, 2,2-dimethyl-6-oxo-

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  • Identifiers

    CAS number
    461-11-0

    Molecular formula
    C9H16O3

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

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  • Odor profile

    Fragrance
    Fruity 66.28%
    Cheesy 36.17%
    Creamy 34.61%
    Caramellic 30.51%
    Dry 30.32%
    Sweet 30.11%
    Sour 29.9%
    Herbal 29.0%
    Buttery 28.26%
    Fatty 28.09%

     

    Flavor
    Fruity 58.59%
    Sweet 51.55%
    Cheese 38.57%
    Berry 37.55%
    Tropical 35.09%
    Green 33.14%
    Herbal 30.44%
    Butter 27.72%
    Pineapple 27.13%
    Pungent 26.33%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.71 (neutral)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    285°C

    Flash point

    • 133.07 ˚C est.

  • Synonyms

    • Geronic acid
    • 2,2-Dimethyl-6-oxoheptanoic acid
    • 461-11-0
    • Heptanoic acid, 2,2-dimethyl-6-oxo-
    • DTXSID80196713
    • RefChem:347249
    • DTXCID20119204
    • SCHEMBL20295009
    • 6-keto-2,2-dimethyl-enanthic acid
    • 461-11-0

  • Applications

    Heptanoic acid, 2,2-dimethyl-6-oxo- (CAS 461-11-0) is a key intermediate in organic synthesis, primarily used to produce compounds for pharmaceuticals and agricultural chemicals; it serves as a building block for the synthesis of heterocycles and beta-dicarbonyl compounds via acylation and cyclization reactions; it is also viewed as a precursor for fragrance and flavor applications as an aroma intermediate; in specialty polymers and coatings, it can function as a building block or crosslinking component for resins; and it may be used to prepare esters and amides, supporting various synthetic routes depending on conditions and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 811.71
    methanol 1152.62
    isopropanol 593.17
    water 25.24
    ethyl acetate 135.46
    n-propanol 470.64
    acetone 287.79
    n-butanol 413.5
    acetonitrile 147.78
    DMF 611.54
    toluene 49.09
    isobutanol 309.35
    1,4-dioxane 529.4
    methyl acetate 136.54
    THF 564.07
    2-butanone 168.97
    n-pentanol 271.95
    sec-butanol 405.02
    n-hexane 21.18
    ethylene glycol 235.78
    NMP 463.8
    cyclohexane 17.07
    DMSO 520.3
    n-butyl acetate 93.89
    n-octanol 116.99
    chloroform 256.2
    n-propyl acetate 88.0
    acetic acid 585.67
    dichloromethane 202.95
    cyclohexanone 251.14
    propylene glycol 318.37
    isopropyl acetate 104.56
    DMAc 463.24
    2-ethoxyethanol 436.89
    isopentanol 347.67
    n-heptane 7.74
    ethyl formate 146.84
    1,2-dichloroethane 124.19
    n-hexanol 222.45
    2-methoxyethanol 720.5
    isobutyl acetate 61.85
    tetrachloromethane 52.17
    n-pentyl acetate 71.53
    transcutol 692.67
    n-heptanol 117.3
    ethylbenzene 47.1
    MIBK 132.44
    2-propoxyethanol 340.36
    tert-butanol 721.13
    MTBE 259.98
    2-butoxyethanol 195.84
    propionic acid 296.16
    o-xylene 58.05
    formic acid 530.99
    diethyl ether 158.17
    m-xylene 55.82
    p-xylene 66.9
    chlorobenzene 65.66
    dimethyl carbonate 60.54
    n-octane 4.65
    formamide 545.27
    cyclopentanone 264.33
    2-pentanone 155.43
    anisole 133.31
    cyclopentyl methyl ether 186.91
    gamma-butyrolactone 312.36
    1-methoxy-2-propanol 484.32
    pyridine 168.31
    3-pentanone 87.3
    furfural 316.13
    n-dodecane 3.75
    diethylene glycol 328.7
    diisopropyl ether 52.31
    tert-amyl alcohol 527.09
    acetylacetone 177.58
    n-hexadecane 4.06
    acetophenone 121.46
    methyl propionate 110.05
    isopentyl acetate 108.38
    trichloroethylene 238.63
    n-nonanol 97.71
    cyclohexanol 260.91
    benzyl alcohol 152.84
    2-ethylhexanol 101.16
    isooctanol 93.52
    dipropyl ether 53.12
    1,2-dichlorobenzene 76.17
    ethyl lactate 80.78
    propylene carbonate 192.49
    n-methylformamide 379.7
    2-pentanol 254.22
    n-pentane 18.05
    1-propoxy-2-propanol 204.71
    1-methoxy-2-propyl acetate 130.03
    2-(2-methoxypropoxy) propanol 187.89
    mesitylene 42.98
    ε-caprolactone 246.97
    p-cymene 31.34
    epichlorohydrin 316.48
    1,1,1-trichloroethane 115.31
    2-aminoethanol 461.21
    morpholine-4-carbaldehyde 532.46
    sulfolane 387.92
    2,2,4-trimethylpentane 15.58
    2-methyltetrahydrofuran 359.54
    n-hexyl acetate 122.55
    isooctane 11.71
    2-(2-butoxyethoxy)ethanol 268.67
    sec-butyl acetate 69.28
    tert-butyl acetate 158.37
    decalin 15.31
    glycerin 361.72
    diglyme 386.98
    acrylic acid 244.39
    isopropyl myristate 42.38
    n-butyric acid 320.13
    acetyl acetate 93.63
    di(2-ethylhexyl) phthalate 64.12
    ethyl propionate 78.78
    nitromethane 449.47
    1,2-diethoxyethane 127.8
    benzonitrile 107.72
    trioctyl phosphate 46.08
    1-bromopropane 68.7
    gamma-valerolactone 454.14
    n-decanol 64.71
    triethyl phosphate 45.61
    4-methyl-2-pentanol 153.54
    propionitrile 118.7
    vinylene carbonate 163.02
    1,1,2-trichlorotrifluoroethane 318.69
    DMS 77.8
    cumene 44.0
    2-octanol 77.41
    2-hexanone 119.34
    octyl acetate 60.28
    limonene 45.59
    1,2-dimethoxyethane 478.54
    ethyl orthosilicate 46.59
    tributyl phosphate 50.88
    diacetone alcohol 287.05
    N,N-dimethylaniline 112.63
    acrylonitrile 136.62
    aniline 130.02
    1,3-propanediol 558.96
    bromobenzene 51.21
    dibromomethane 125.08
    1,1,2,2-tetrachloroethane 244.66
    2-methyl-cyclohexyl acetate 86.77
    tetrabutyl urea 67.01
    diisobutyl methanol 58.57
    2-phenylethanol 133.33
    styrene 48.75
    dioctyl adipate 69.99
    dimethyl sulfate 118.21
    ethyl butyrate 67.5
    methyl lactate 116.56
    butyl lactate 90.65
    diethyl carbonate 47.46
    propanediol butyl ether 247.97
    triethyl orthoformate 56.04
    p-tert-butyltoluene 33.22
    methyl 4-tert-butylbenzoate 131.43
    morpholine 694.17
    tert-butylamine 400.09
    n-dodecanol 43.08
    dimethoxymethane 267.92
    ethylene carbonate 135.35
    cyrene 194.88
    2-ethoxyethyl acetate 106.43
    2-ethylhexyl acetate 76.74
    1,2,4-trichlorobenzene 101.41
    4-methylpyridine 189.65
    dibutyl ether 57.38
    2,6-dimethyl-4-heptanol 58.57
    DEF 209.93
    dimethyl isosorbide 241.66
    tetrachloroethylene 175.62
    eugenol 131.81
    triacetin 114.26
    span 80 170.34
    1,4-butanediol 236.99
    1,1-dichloroethane 125.36
    2-methyl-1-pentanol 251.85
    methyl formate 228.12
    2-methyl-1-butanol 290.27
    n-decane 6.97
    butyronitrile 153.1
    3,7-dimethyl-1-octanol 106.82
    1-chlorooctane 33.46
    1-chlorotetradecane 11.41
    n-nonane 6.45
    undecane 4.88
    tert-butylcyclohexane 17.16
    cyclooctane 6.92
    cyclopentanol 289.67
    tetrahydropyran 317.22
    tert-amyl methyl ether 182.93
    2,5,8-trioxanonane 269.29
    1-hexene 65.73
    2-isopropoxyethanol 267.85
    2,2,2-trifluoroethanol 204.73
    methyl butyrate 115.32

    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