5-Oxooctanoic acid

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  • Identifiers

    CAS number
    3637-14-7

    Molecular formula
    C8H14O3

    SMILES
    CCCC(=O)CCCC(=O)O

  • Odor profile

    Fragrance
    Fruity 67.7%
    Cheesy 48.5%
    Buttery 39.19%
    Fatty 38.25%
    Caramellic 37.61%
    Sour 33.04%
    Creamy 31.27%
    Roasted 29.63%
    Dairy 29.52%
    Milky 28.0%

     

    Flavor
    Cheese 51.38%
    Sour 41.14%
    Acidic 38.11%
    Sweet 38.0%
    Sweat 36.51%
    Rancid 34.18%
    Fruity 33.92%
    Caramel 33.23%
    Butter 33.13%
    Fatty 30.79%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    7.92 (neutral)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    287°C

    Flash point

    • 135.07 ˚C est.

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 5-Oxooctanoic acid
    • 3637-14-7
    • Octanoic acid, 5-oxo-
    • 5-oxo-octanoic acid
    • 5-Keto-n-caprylic acid
    • FEMA No. 4455
    • NSC-131619
    • 6ID3A8OXKR
    • DTXSID90189893
    • UNII-6ID3A8OXKR
    • MFCD01320168
    • 5-Oxooctanoicacid
    • NSC131619
    • Octanoic acid,5-oxo-
    • SCHEMBL1873457
    • DTXCID50112384
    • CHEBI:180337
    • LMFA01060019
    • AKOS006277889
    • AS-56942
    • CS-0323350
    • NS00124041
    • D93029
    • Q27264953

  • Applications

    5-Oxooctanoic acid (CAS 3637-14-7) is primarily used as an organic synthesis intermediate; it serves as a versatile building block for preparing esters and amides and is used in polymer and coating formulations as a precursor for specialty polymers and crosslinkable materials; it is also evaluated as a building block in pharmaceutical and agrochemical synthesis; in fragrance and flavor chemistry, it can function as a backbone fragment or fragrance precursor; and it may be considered for cosmetic formulations as a fragrance intermediate under appropriate local regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1356.07
    methanol 2447.34
    isopropanol 867.56
    water 33.6
    ethyl acetate 451.83
    n-propanol 780.28
    acetone 1391.8
    n-butanol 579.32
    acetonitrile 398.65
    DMF 3508.1
    toluene 46.13
    isobutanol 511.98
    1,4-dioxane 619.12
    methyl acetate 337.57
    THF 1442.28
    2-butanone 464.75
    n-pentanol 414.63
    sec-butanol 508.44
    n-hexane 25.72
    ethylene glycol 599.85
    NMP 2182.57
    cyclohexane 10.65
    DMSO 3839.91
    n-butyl acetate 275.03
    n-octanol 166.53
    chloroform 197.71
    n-propyl acetate 269.62
    acetic acid 2221.4
    dichloromethane 234.67
    cyclohexanone 747.5
    propylene glycol 695.57
    isopropyl acetate 310.65
    DMAc 1441.66
    2-ethoxyethanol 727.51
    isopentanol 489.23
    n-heptane 8.57
    ethyl formate 350.93
    1,2-dichloroethane 230.81
    n-hexanol 298.03
    2-methoxyethanol 1402.81
    isobutyl acetate 172.27
    tetrachloromethane 26.71
    n-pentyl acetate 194.89
    transcutol 2222.52
    n-heptanol 127.13
    ethylbenzene 45.34
    MIBK 330.26
    2-propoxyethanol 603.91
    tert-butanol 1025.11
    MTBE 322.96
    2-butoxyethanol 301.23
    propionic acid 981.14
    o-xylene 59.81
    formic acid 1188.32
    diethyl ether 224.9
    m-xylene 67.73
    p-xylene 64.16
    chlorobenzene 103.89
    dimethyl carbonate 212.25
    n-octane 4.64
    formamide 1322.51
    cyclopentanone 1231.7
    2-pentanone 553.93
    anisole 194.42
    cyclopentyl methyl ether 489.42
    gamma-butyrolactone 1617.43
    1-methoxy-2-propanol 1100.63
    pyridine 272.43
    3-pentanone 247.45
    furfural 978.8
    n-dodecane 4.79
    diethylene glycol 573.06
    diisopropyl ether 78.77
    tert-amyl alcohol 600.14
    acetylacetone 725.55
    n-hexadecane 5.46
    acetophenone 246.95
    methyl propionate 422.99
    isopentyl acetate 247.06
    trichloroethylene 434.18
    n-nonanol 134.21
    cyclohexanol 406.31
    benzyl alcohol 235.76
    2-ethylhexanol 137.86
    isooctanol 105.83
    dipropyl ether 110.36
    1,2-dichlorobenzene 127.09
    ethyl lactate 191.84
    propylene carbonate 674.47
    n-methylformamide 1428.17
    2-pentanol 373.22
    n-pentane 13.85
    1-propoxy-2-propanol 416.28
    1-methoxy-2-propyl acetate 341.19
    2-(2-methoxypropoxy) propanol 367.91
    mesitylene 53.21
    ε-caprolactone 744.27
    p-cymene 37.16
    epichlorohydrin 977.02
    1,1,1-trichloroethane 136.35
    2-aminoethanol 926.46
    morpholine-4-carbaldehyde 1405.18
    sulfolane 2179.46
    2,2,4-trimethylpentane 12.61
    2-methyltetrahydrofuran 726.04
    n-hexyl acetate 329.54
    isooctane 11.7
    2-(2-butoxyethoxy)ethanol 553.7
    sec-butyl acetate 173.48
    tert-butyl acetate 364.87
    decalin 14.82
    glycerin 932.38
    diglyme 804.38
    acrylic acid 938.11
    isopropyl myristate 99.43
    n-butyric acid 973.66
    acetyl acetate 286.76
    di(2-ethylhexyl) phthalate 123.01
    ethyl propionate 232.77
    nitromethane 2201.24
    1,2-diethoxyethane 314.96
    benzonitrile 223.76
    trioctyl phosphate 92.86
    1-bromopropane 90.53
    gamma-valerolactone 1484.24
    n-decanol 95.35
    triethyl phosphate 87.73
    4-methyl-2-pentanol 203.24
    propionitrile 257.98
    vinylene carbonate 546.75
    1,1,2-trichlorotrifluoroethane 727.43
    DMS 254.38
    cumene 45.26
    2-octanol 95.79
    2-hexanone 321.85
    octyl acetate 141.28
    limonene 59.36
    1,2-dimethoxyethane 827.27
    ethyl orthosilicate 84.88
    tributyl phosphate 130.05
    diacetone alcohol 647.71
    N,N-dimethylaniline 151.53
    acrylonitrile 397.07
    aniline 189.53
    1,3-propanediol 932.06
    bromobenzene 77.48
    dibromomethane 133.2
    1,1,2,2-tetrachloroethane 353.39
    2-methyl-cyclohexyl acetate 158.9
    tetrabutyl urea 172.16
    diisobutyl methanol 82.36
    2-phenylethanol 178.89
    styrene 54.54
    dioctyl adipate 188.27
    dimethyl sulfate 523.36
    ethyl butyrate 159.42
    methyl lactate 392.24
    butyl lactate 238.81
    diethyl carbonate 104.2
    propanediol butyl ether 499.75
    triethyl orthoformate 121.46
    p-tert-butyltoluene 38.55
    methyl 4-tert-butylbenzoate 240.48
    morpholine 937.07
    tert-butylamine 414.36
    n-dodecanol 66.32
    dimethoxymethane 843.95
    ethylene carbonate 422.43
    cyrene 359.54
    2-ethoxyethyl acetate 288.4
    2-ethylhexyl acetate 165.33
    1,2,4-trichlorobenzene 171.08
    4-methylpyridine 346.21
    dibutyl ether 136.56
    2,6-dimethyl-4-heptanol 82.36
    DEF 700.84
    dimethyl isosorbide 510.42
    tetrachloroethylene 204.99
    eugenol 241.06
    triacetin 349.18
    span 80 336.66
    1,4-butanediol 377.84
    1,1-dichloroethane 172.12
    2-methyl-1-pentanol 338.84
    methyl formate 819.4
    2-methyl-1-butanol 411.25
    n-decane 8.4
    butyronitrile 314.28
    3,7-dimethyl-1-octanol 157.57
    1-chlorooctane 54.88
    1-chlorotetradecane 18.38
    n-nonane 8.02
    undecane 6.06
    tert-butylcyclohexane 17.99
    cyclooctane 4.83
    cyclopentanol 635.82
    tetrahydropyran 418.63
    tert-amyl methyl ether 234.03
    2,5,8-trioxanonane 555.42
    1-hexene 95.83
    2-isopropoxyethanol 445.19
    2,2,2-trifluoroethanol 562.85
    methyl butyrate 335.39

    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