2-Hexyloctanoic acid

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  • Identifiers

    CAS number
    60948-91-6

    Molecular formula
    C14H28O2

    SMILES
    CCCCCCC(CCCCCC)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Waxy 59.14%
    Fatty 58.62%
    Oily 52.2%
    Herbal 49.42%
    Citrus 42.22%
    Woody 37.75%
    Green 36.2%
    Fresh 35.54%
    Dairy 34.78%
    Floral 32.57%

     

    Flavor
    Fatty 50.32%
    Waxy 44.69%
    Mild 36.14%
    Oily 33.16%
    Fat 32.28%
    Bland 28.91%
    Odorless 28.64%
    Faint 26.85%
    Coconut 25.22%
    Slightly waxy 24.74%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    7.39 (neutral)

    Molecular weight
    228.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point

    • 149.13 ˚C est.

  • Synonyms

    • 2-Hexyloctanoic acid
    • Octanoic acid, 2-hexyl-
    • EINECS 262-534-2
    • AI3-11063
    • DTXSID2069440
    • RefChem:87313
    • DTXCID9042916
    • 262-534-2
    • SQPZLZZLAPHSPL-UHFFFAOYSA-N
    • 60948-91-6
    • 2-Hexyloctanoicacid
    • MFCD02262178
    • 2-hexyl-octanoic acid
    • SCHEMBL112447
    • FH180772
    • SY425463
    • NS00034505
    • F84622
    • F553168
    • 60948-91-6

  • Applications

    2-Hexyloctanoic acid (CAS 60948-91-6) is used as a branched fatty‑acid building block in a range of industrial syntheses: it is commonly evaluated for the production of fragrance esters used in perfumery, for cosmetic ester derivatives as emollients in personal‑care formulations, and as a feedstock for surfactants and detergent formulations; it also serves as a lubricant additive or plasticizer in polymers and coatings to improve processability, and can be employed in coatings and ink formulations as a hydrophobic additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3294.94
    methanol 2593.65
    isopropanol 3951.51
    water 0.03
    ethyl acetate 3712.86
    n-propanol 3093.56
    acetone 5870.55
    n-butanol 2688.63
    acetonitrile 1617.35
    DMF 5738.05
    toluene 1229.68
    isobutanol 2717.06
    1,4-dioxane 3143.56
    methyl acetate 2099.36
    THF 7192.73
    2-butanone 4227.41
    n-pentanol 1848.52
    sec-butanol 3042.35
    n-hexane 1669.1
    ethylene glycol 147.09
    NMP 4509.23
    cyclohexane 1460.99
    DMSO 5009.81
    n-butyl acetate 3791.39
    n-octanol 844.54
    chloroform 3546.75
    n-propyl acetate 2871.48
    acetic acid 1108.97
    dichloromethane 3639.02
    cyclohexanone 6713.79
    propylene glycol 485.15
    isopropyl acetate 3058.14
    DMAc 3378.33
    2-ethoxyethanol 1785.73
    isopentanol 2731.33
    n-heptane 428.28
    ethyl formate 1384.87
    1,2-dichloroethane 4234.21
    n-hexanol 2017.47
    2-methoxyethanol 2757.65
    isobutyl acetate 1784.42
    tetrachloromethane 938.76
    n-pentyl acetate 2372.86
    transcutol 5523.53
    n-heptanol 926.38
    ethylbenzene 761.35
    MIBK 2685.07
    2-propoxyethanol 2563.67
    tert-butanol 4789.72
    MTBE 5814.95
    2-butoxyethanol 1626.96
    propionic acid 1554.31
    o-xylene 854.22
    formic acid 212.19
    diethyl ether 4704.74
    m-xylene 994.85
    p-xylene 1008.16
    chlorobenzene 1739.82
    dimethyl carbonate 605.49
    n-octane 168.99
    formamide 498.83
    cyclopentanone 6036.81
    2-pentanone 4678.82
    anisole 1303.38
    cyclopentyl methyl ether 4670.97
    gamma-butyrolactone 4919.74
    1-methoxy-2-propanol 3004.84
    pyridine 2847.61
    3-pentanone 2741.43
    furfural 2765.76
    n-dodecane 79.2
    diethylene glycol 995.69
    diisopropyl ether 1833.24
    tert-amyl alcohol 3664.71
    acetylacetone 3264.05
    n-hexadecane 98.03
    acetophenone 1286.75
    methyl propionate 2449.53
    isopentyl acetate 3416.37
    trichloroethylene 5379.92
    n-nonanol 726.77
    cyclohexanol 3152.22
    benzyl alcohol 874.06
    2-ethylhexanol 1393.63
    isooctanol 877.31
    dipropyl ether 2411.66
    1,2-dichlorobenzene 1654.87
    ethyl lactate 723.93
    propylene carbonate 2482.42
    n-methylformamide 1979.81
    2-pentanol 2592.92
    n-pentane 844.37
    1-propoxy-2-propanol 2526.89
    1-methoxy-2-propyl acetate 2497.34
    2-(2-methoxypropoxy) propanol 1101.65
    mesitylene 731.51
    ε-caprolactone 4392.71
    p-cymene 478.06
    epichlorohydrin 4992.05
    1,1,1-trichloroethane 3730.27
    2-aminoethanol 738.51
    morpholine-4-carbaldehyde 3092.25
    sulfolane 6304.41
    2,2,4-trimethylpentane 336.15
    2-methyltetrahydrofuran 6153.38
    n-hexyl acetate 2416.62
    isooctane 281.18
    2-(2-butoxyethoxy)ethanol 1724.75
    sec-butyl acetate 2151.22
    tert-butyl acetate 3356.53
    decalin 481.79
    glycerin 495.93
    diglyme 3032.28
    acrylic acid 817.25
    isopropyl myristate 767.84
    n-butyric acid 3195.06
    acetyl acetate 1427.07
    di(2-ethylhexyl) phthalate 543.14
    ethyl propionate 2225.88
    nitromethane 2283.26
    1,2-diethoxyethane 3173.19
    benzonitrile 1346.79
    trioctyl phosphate 468.97
    1-bromopropane 3209.74
    gamma-valerolactone 5554.39
    n-decanol 498.97
    triethyl phosphate 647.25
    4-methyl-2-pentanol 1420.66
    propionitrile 2012.14
    vinylene carbonate 1753.68
    1,1,2-trichlorotrifluoroethane 2281.93
    DMS 1234.46
    cumene 543.52
    2-octanol 820.35
    2-hexanone 2873.57
    octyl acetate 901.97
    limonene 963.42
    1,2-dimethoxyethane 3429.49
    ethyl orthosilicate 694.71
    tributyl phosphate 658.85
    diacetone alcohol 2637.42
    N,N-dimethylaniline 922.04
    acrylonitrile 1628.98
    aniline 1409.25
    1,3-propanediol 1319.14
    bromobenzene 1960.82
    dibromomethane 2991.63
    1,1,2,2-tetrachloroethane 5097.57
    2-methyl-cyclohexyl acetate 1399.33
    tetrabutyl urea 827.13
    diisobutyl methanol 863.81
    2-phenylethanol 1005.5
    styrene 971.44
    dioctyl adipate 974.2
    dimethyl sulfate 1204.14
    ethyl butyrate 2103.01
    methyl lactate 789.07
    butyl lactate 1372.72
    diethyl carbonate 997.04
    propanediol butyl ether 1286.44
    triethyl orthoformate 1303.65
    p-tert-butyltoluene 502.85
    methyl 4-tert-butylbenzoate 1140.61
    morpholine 5083.57
    tert-butylamine 3577.44
    n-dodecanol 358.16
    dimethoxymethane 2972.23
    ethylene carbonate 1761.21
    cyrene 901.34
    2-ethoxyethyl acetate 2135.82
    2-ethylhexyl acetate 2613.04
    1,2,4-trichlorobenzene 1746.13
    4-methylpyridine 3220.43
    dibutyl ether 2022.26
    2,6-dimethyl-4-heptanol 863.81
    DEF 4712.81
    dimethyl isosorbide 1951.95
    tetrachloroethylene 3074.66
    eugenol 954.17
    triacetin 1386.71
    span 80 1126.21
    1,4-butanediol 522.72
    1,1-dichloroethane 4143.26
    2-methyl-1-pentanol 1671.84
    methyl formate 923.67
    2-methyl-1-butanol 2434.22
    n-decane 176.16
    butyronitrile 2742.77
    3,7-dimethyl-1-octanol 1021.88
    1-chlorooctane 850.09
    1-chlorotetradecane 257.78
    n-nonane 189.76
    undecane 112.11
    tert-butylcyclohexane 438.76
    cyclooctane 390.04
    cyclopentanol 3176.38
    tetrahydropyran 6313.35
    tert-amyl methyl ether 3294.16
    2,5,8-trioxanonane 1686.78
    1-hexene 3188.28
    2-isopropoxyethanol 1572.36
    2,2,2-trifluoroethanol 356.77
    methyl butyrate 3113.48

    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