3-Ethylhexan-3-ol

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  • Identifiers

    CAS number
    597-76-2

    Molecular formula
    C8H18O

    SMILES
    CCCC(CC)(CC)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 63.97%
    Floral 56.44%
    Green 56.11%
    Sweet 55.32%
    Herbal 50.9%
    Earthy 46.98%
    Musty 42.5%
    Oily 42.01%
    Woody 40.73%
    Fermented 39.64%

     

    Flavor
    Green 56.16%
    Fruity 51.99%
    Herbal 37.97%
    Woody 37.95%
    Sweet 35.42%
    Floral 34.17%
    Oily 31.33%
    Earthy 31.1%
    Leafy 27.2%
    Spicy 26.34%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    10.72 (weak base)

    Molecular weight
    130.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    157°C

    Flash point

    • 56.03 ˚C est.

  • Synonyms

    • 3-Ethyl-3-hexanol
    • 597-76-2
    • 3-Ethylhexan-3-ol
    • EINECS 209-908-3
    • DTXSID60208409
    • NSC 28044
    • RefChem:501451
    • DTXCID30130900
    • 209-908-3
    • 3-Hexanol, 3-ethyl-
    • 1,1-Diethyl-1-butanol
    • MFCD00039616
    • TP5DX5CP9C
    • NSC-28044
    • NSC28044
    • 1,1-Diethylbutanol
    • 3-ethyl-hexan-3-ol
    • UNII-TP5DX5CP9C
    • SCHEMBL191751
    • SCHEMBL628158
    • SCHEMBL1377758
    • SCHEMBL1677743
    • SCHEMBL27352144
    • AKOS009158809
    • SY449908
    • DB-053459
    • NS00034237
    • G77543
    • 597-76-2

  • Applications

    3-Ethylhexan-3-ol (CAS 597-76-2) is primarily used as an intermediate in organic synthesis, serving as a feedstock for preparing esters and ethers. It also functions as a solvent in coatings, inks, and industrial cleaning formulations. Additionally, it can be considered a precursor or processing aid in plastics and polymer formulations (for example as an ester-based plasticizer precursor or plastic processing aid). In fragrance and personal care, it may be used as a fragrance solvent or odorant carrier. It may also be evaluated for household and cosmetic applications as a solvent or fragrance carrier, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1868.34
    methanol 1893.82
    isopropanol 1893.94
    water 1.26
    ethyl acetate 1025.76
    n-propanol 1745.44
    acetone 1097.77
    n-butanol 1766.85
    acetonitrile 999.42
    DMF 931.87
    toluene 541.79
    isobutanol 1509.93
    1,4-dioxane 2088.97
    methyl acetate 897.68
    THF 2961.44
    2-butanone 1235.82
    n-pentanol 1234.01
    sec-butanol 1835.22
    n-hexane 1442.69
    ethylene glycol 187.04
    NMP 1187.42
    cyclohexane 1007.62
    DMSO 920.37
    n-butyl acetate 1649.56
    n-octanol 1091.13
    chloroform 2626.37
    n-propyl acetate 867.7
    acetic acid 617.98
    dichloromethane 1929.5
    cyclohexanone 1893.2
    propylene glycol 380.76
    isopropyl acetate 765.96
    DMAc 821.18
    2-ethoxyethanol 974.05
    isopentanol 1572.7
    n-heptane 934.82
    ethyl formate 623.4
    1,2-dichloroethane 1149.58
    n-hexanol 2175.73
    2-methoxyethanol 1335.15
    isobutyl acetate 665.47
    tetrachloromethane 858.88
    n-pentyl acetate 1017.85
    transcutol 2066.41
    n-heptanol 1049.78
    ethylbenzene 435.81
    MIBK 758.51
    2-propoxyethanol 1748.66
    tert-butanol 2344.78
    MTBE 2353.68
    2-butoxyethanol 1053.9
    propionic acid 799.98
    o-xylene 428.15
    formic acid 164.43
    diethyl ether 1898.25
    m-xylene 430.22
    p-xylene 577.75
    chlorobenzene 725.06
    dimethyl carbonate 176.35
    n-octane 367.78
    formamide 183.79
    cyclopentanone 1756.84
    2-pentanone 1063.23
    anisole 620.21
    cyclopentyl methyl ether 1626.24
    gamma-butyrolactone 1512.41
    1-methoxy-2-propanol 1183.91
    pyridine 1123.33
    3-pentanone 820.91
    furfural 1009.6
    n-dodecane 201.03
    diethylene glycol 749.45
    diisopropyl ether 795.58
    tert-amyl alcohol 2054.79
    acetylacetone 661.83
    n-hexadecane 224.01
    acetophenone 505.7
    methyl propionate 645.2
    isopentyl acetate 1444.61
    trichloroethylene 1598.58
    n-nonanol 883.61
    cyclohexanol 1573.33
    benzyl alcohol 490.0
    2-ethylhexanol 1510.25
    isooctanol 890.86
    dipropyl ether 1786.69
    1,2-dichlorobenzene 661.13
    ethyl lactate 359.32
    propylene carbonate 882.56
    n-methylformamide 529.86
    2-pentanol 1444.38
    n-pentane 841.92
    1-propoxy-2-propanol 1541.18
    1-methoxy-2-propyl acetate 845.0
    2-(2-methoxypropoxy) propanol 650.75
    mesitylene 338.91
    ε-caprolactone 1560.45
    p-cymene 441.29
    epichlorohydrin 1470.33
    1,1,1-trichloroethane 1533.96
    2-aminoethanol 523.62
    morpholine-4-carbaldehyde 1145.01
    sulfolane 1590.4
    2,2,4-trimethylpentane 388.28
    2-methyltetrahydrofuran 2696.99
    n-hexyl acetate 1339.38
    isooctane 329.42
    2-(2-butoxyethoxy)ethanol 973.92
    sec-butyl acetate 659.16
    tert-butyl acetate 927.54
    decalin 432.64
    glycerin 411.21
    diglyme 1436.95
    acrylic acid 497.39
    isopropyl myristate 545.38
    n-butyric acid 1344.91
    acetyl acetate 448.63
    di(2-ethylhexyl) phthalate 342.35
    ethyl propionate 694.4
    nitromethane 691.99
    1,2-diethoxyethane 1354.98
    benzonitrile 743.03
    trioctyl phosphate 348.62
    1-bromopropane 1482.68
    gamma-valerolactone 1717.54
    n-decanol 625.81
    triethyl phosphate 371.41
    4-methyl-2-pentanol 860.58
    propionitrile 1264.93
    vinylene carbonate 724.13
    1,1,2-trichlorotrifluoroethane 882.09
    DMS 465.91
    cumene 377.93
    2-octanol 877.36
    2-hexanone 1060.67
    octyl acetate 616.17
    limonene 832.6
    1,2-dimethoxyethane 1854.43
    ethyl orthosilicate 416.28
    tributyl phosphate 420.53
    diacetone alcohol 825.99
    N,N-dimethylaniline 468.17
    acrylonitrile 912.87
    aniline 638.73
    1,3-propanediol 844.69
    bromobenzene 767.09
    dibromomethane 1717.34
    1,1,2,2-tetrachloroethane 1642.05
    2-methyl-cyclohexyl acetate 771.81
    tetrabutyl urea 471.58
    diisobutyl methanol 782.45
    2-phenylethanol 685.75
    styrene 477.72
    dioctyl adipate 531.34
    dimethyl sulfate 279.84
    ethyl butyrate 993.87
    methyl lactate 309.95
    butyl lactate 655.73
    diethyl carbonate 522.98
    propanediol butyl ether 865.58
    triethyl orthoformate 733.02
    p-tert-butyltoluene 436.55
    methyl 4-tert-butylbenzoate 596.22
    morpholine 2198.06
    tert-butylamine 2066.36
    n-dodecanol 477.85
    dimethoxymethane 745.76
    ethylene carbonate 707.85
    cyrene 447.9
    2-ethoxyethyl acetate 783.34
    2-ethylhexyl acetate 1218.79
    1,2,4-trichlorobenzene 733.66
    4-methylpyridine 1157.78
    dibutyl ether 1460.31
    2,6-dimethyl-4-heptanol 782.45
    DEF 1006.34
    dimethyl isosorbide 969.1
    tetrachloroethylene 1217.4
    eugenol 508.38
    triacetin 617.69
    span 80 762.0
    1,4-butanediol 395.31
    1,1-dichloroethane 1530.15
    2-methyl-1-pentanol 1104.83
    methyl formate 362.21
    2-methyl-1-butanol 1485.67
    n-decane 391.34
    butyronitrile 1502.73
    3,7-dimethyl-1-octanol 1018.43
    1-chlorooctane 868.51
    1-chlorotetradecane 325.97
    n-nonane 455.2
    undecane 266.06
    tert-butylcyclohexane 508.38
    cyclooctane 388.84
    cyclopentanol 1632.61
    tetrahydropyran 2754.57
    tert-amyl methyl ether 1517.46
    2,5,8-trioxanonane 875.3
    1-hexene 2057.66
    2-isopropoxyethanol 847.62
    2,2,2-trifluoroethanol 188.81
    methyl butyrate 958.75

    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