Isooctanoic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    25103-52-0

    Molecular formula
    C8H16O2

    SMILES
    CC(C)CCCCC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Cheesy 80.48%
    Fatty 74.61%
    Sour 66.56%
    Sweaty 52.16%
    Dairy 51.43%
    Oily 42.05%
    Fruity 41.77%
    Milky 38.55%
    Creamy 37.2%
    Waxy 36.82%

     

    Flavor
    Cheese 60.75%
    Fatty 53.18%
    Oily 41.74%
    Sour 41.38%
    Sweat 40.74%
    Rancid 39.96%
    Cheesy 37.89%
    Fruity 36.15%
    Sweaty 35.73%
    Waxy 30.87%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.29 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    232°C

    Melting point expt.

    • 0 °C

    Flash point

    • 101.59 ˚C est.

  • Synonyms

    • Isooctanoic acid
    • 25103-52-0
    • Cekanoic C8 acid
    • 7R20G8CX85
    • RefChem:923750
    • DTXSID5040251
    • 246-617-0
    • 6-Methylheptanoic acid
    • 929-10-2
    • Isocaprylic acid
    • MFCD00044083
    • 6-methyl-heptanoic acid
    • Cecanoic C8 acid
    • EINECS 246-617-0
    • isooctylic acid
    • UNII-7R20G8CX85
    • iso-octanoic acid
    • CEKANOIC 8 ACID
    • SCHEMBL245252
    • SCHEMBL989427
    • orb2664794
    • SCHEMBL17393141
    • DTXSID80865871
    • 6-Methylheptanoic Acid (>90%)
    • CHEBI:179945
    • LMFA01020242
    • AKOS013153126
    • HY-W101588
    • AS-75838
    • PD214653
    • SY204610
    • DB-007179
    • DB-007586
    • CS-0154230
    • NS00083790
    • D95053
    • EN300-226974
    • 103M520
    • F320036
    • Q27268731
    • Z1198148498
    • 6-Methylheptanoic acid

  • Applications

    Isooctanoic acid, also known as 2-ethylhexanoic acid (CAS 25103-52-0), has real-world applications including: a building block for fragrance and flavor esters (for example ethyl 2-ethylhexanoate with fruity notes); a source for metal soaps such as calcium and zinc 2-ethylhexanoates used as PVC stabilizers in plastics processing; a precursor for polyurethane catalysts, notably tin(II) 2-ethylhexanoate, employed in polyurethane foams, coatings and elastomers; a feedstock for ester plasticizers and specialty plasticizers for polymers and coatings; and a precursor for other specialty esters used in coatings and adhesives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 437.29
    methanol 666.68
    isopropanol 218.02
    water 7.3
    ethyl acetate 118.08
    n-propanol 299.44
    acetone 287.79
    n-butanol 240.38
    acetonitrile 62.31
    DMF 389.4
    toluene 36.13
    isobutanol 243.38
    1,4-dioxane 122.92
    methyl acetate 103.86
    THF 548.49
    2-butanone 189.95
    n-pentanol 199.63
    sec-butanol 207.82
    n-hexane 47.54
    ethylene glycol 237.74
    NMP 773.56
    cyclohexane 18.09
    DMSO 933.53
    n-butyl acetate 236.71
    n-octanol 120.56
    chloroform 136.79
    n-propyl acetate 145.01
    acetic acid 436.83
    dichloromethane 99.81
    cyclohexanone 351.45
    propylene glycol 329.05
    isopropyl acetate 123.31
    DMAc 370.08
    2-ethoxyethanol 298.32
    isopentanol 253.93
    n-heptane 16.73
    ethyl formate 117.84
    1,2-dichloroethane 123.99
    n-hexanol 304.31
    2-methoxyethanol 467.78
    isobutyl acetate 112.93
    tetrachloromethane 62.49
    n-pentyl acetate 129.79
    transcutol 1068.19
    n-heptanol 128.25
    ethylbenzene 39.64
    MIBK 177.51
    2-propoxyethanol 449.5
    tert-butanol 412.87
    MTBE 169.99
    2-butoxyethanol 247.11
    propionic acid 346.62
    o-xylene 48.93
    formic acid 323.35
    diethyl ether 77.06
    m-xylene 54.44
    p-xylene 53.26
    chlorobenzene 67.94
    dimethyl carbonate 66.41
    n-octane 6.04
    formamide 314.17
    cyclopentanone 606.01
    2-pentanone 204.28
    anisole 99.47
    cyclopentyl methyl ether 269.77
    gamma-butyrolactone 587.97
    1-methoxy-2-propanol 384.64
    pyridine 114.93
    3-pentanone 123.23
    furfural 422.23
    n-dodecane 3.72
    diethylene glycol 363.06
    diisopropyl ether 55.4
    tert-amyl alcohol 404.0
    acetylacetone 236.23
    n-hexadecane 4.19
    acetophenone 135.65
    methyl propionate 127.95
    isopentyl acetate 240.51
    trichloroethylene 276.5
    n-nonanol 98.73
    cyclohexanol 217.4
    benzyl alcohol 128.58
    2-ethylhexanol 171.1
    isooctanol 110.31
    dipropyl ether 91.46
    1,2-dichlorobenzene 93.67
    ethyl lactate 122.31
    propylene carbonate 319.13
    n-methylformamide 281.88
    2-pentanol 163.46
    n-pentane 18.16
    1-propoxy-2-propanol 345.31
    1-methoxy-2-propyl acetate 256.92
    2-(2-methoxypropoxy) propanol 264.94
    mesitylene 48.16
    ε-caprolactone 339.98
    p-cymene 43.59
    epichlorohydrin 379.26
    1,1,1-trichloroethane 135.81
    2-aminoethanol 419.56
    morpholine-4-carbaldehyde 431.6
    sulfolane 1122.31
    2,2,4-trimethylpentane 22.67
    2-methyltetrahydrofuran 370.29
    n-hexyl acetate 209.78
    isooctane 18.42
    2-(2-butoxyethoxy)ethanol 386.52
    sec-butyl acetate 108.81
    tert-butyl acetate 226.88
    decalin 21.06
    glycerin 416.22
    diglyme 451.33
    acrylic acid 305.34
    isopropyl myristate 63.43
    n-butyric acid 358.43
    acetyl acetate 92.05
    di(2-ethylhexyl) phthalate 97.32
    ethyl propionate 116.33
    nitromethane 372.76
    1,2-diethoxyethane 141.56
    benzonitrile 98.49
    trioctyl phosphate 78.73
    1-bromopropane 54.76
    gamma-valerolactone 559.32
    n-decanol 69.79
    triethyl phosphate 78.43
    4-methyl-2-pentanol 135.8
    propionitrile 79.88
    vinylene carbonate 203.37
    1,1,2-trichlorotrifluoroethane 478.57
    DMS 137.92
    cumene 45.55
    2-octanol 82.27
    2-hexanone 195.05
    octyl acetate 91.88
    limonene 69.77
    1,2-dimethoxyethane 274.99
    ethyl orthosilicate 80.7
    tributyl phosphate 99.91
    diacetone alcohol 406.0
    N,N-dimethylaniline 98.24
    acrylonitrile 108.26
    aniline 115.45
    1,3-propanediol 381.34
    bromobenzene 55.33
    dibromomethane 76.04
    1,1,2,2-tetrachloroethane 273.49
    2-methyl-cyclohexyl acetate 148.43
    tetrabutyl urea 122.14
    diisobutyl methanol 92.93
    2-phenylethanol 167.63
    styrene 37.68
    dioctyl adipate 114.51
    dimethyl sulfate 197.09
    ethyl butyrate 136.54
    methyl lactate 170.58
    butyl lactate 196.51
    diethyl carbonate 80.44
    propanediol butyl ether 381.27
    triethyl orthoformate 108.45
    p-tert-butyltoluene 46.89
    methyl 4-tert-butylbenzoate 178.47
    morpholine 227.34
    tert-butylamine 234.89
    n-dodecanol 47.38
    dimethoxymethane 164.9
    ethylene carbonate 163.85
    cyrene 257.62
    2-ethoxyethyl acetate 168.74
    2-ethylhexyl acetate 172.39
    1,2,4-trichlorobenzene 131.82
    4-methylpyridine 126.83
    dibutyl ether 72.05
    2,6-dimethyl-4-heptanol 92.93
    DEF 208.89
    dimethyl isosorbide 379.07
    tetrachloroethylene 222.99
    eugenol 185.08
    triacetin 188.11
    span 80 252.13
    1,4-butanediol 185.55
    1,1-dichloroethane 91.58
    2-methyl-1-pentanol 216.86
    methyl formate 170.09
    2-methyl-1-butanol 251.85
    n-decane 7.17
    butyronitrile 90.55
    3,7-dimethyl-1-octanol 147.98
    1-chlorooctane 41.75
    1-chlorotetradecane 13.09
    n-nonane 7.25
    undecane 5.03
    tert-butylcyclohexane 28.83
    cyclooctane 9.02
    cyclopentanol 341.31
    tetrahydropyran 139.72
    tert-amyl methyl ether 171.5
    2,5,8-trioxanonane 324.95
    1-hexene 93.94
    2-isopropoxyethanol 228.49
    2,2,2-trifluoroethanol 177.86
    methyl butyrate 178.37

    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