3-Hydroxyhexanal

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  • Identifiers

    CAS number
    96013-98-8

    Molecular formula
    C6H12O2

    SMILES
    CCCC(CC=O)O

    Safety labels

  • Odor profile

    Fragrance
    Green 81.14%
    Fruity 75.01%
    Pungent 44.17%
    Earthy 40.02%
    Vegetable 38.6%
    Ethereal 37.79%
    Cheesy 36.02%
    Fresh 35.64%
    Fatty 34.95%
    Metallic 34.93%

     

    Flavor
    Green 53.92%
    Pungent 35.11%
    Oily 35.05%
    Ethereal 33.1%
    Vegetable 32.8%
    Earthy 30.04%
    Fruity 29.41%
    Bitter 29.2%
    Tomato 28.96%
    Tropical 28.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    7.71 (neutral)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    202°C

    Flash point

    • 82.23 ˚C est.

  • Synonyms

    • 3-hydroxyhexanal
    • 96013-98-8
    • DTXSID10472592
    • RefChem:94320
    • DTXCID90423406
    • SCHEMBL1301974
    • SCHEMBL1433565
    • CHEBI:179300
    • LMFA06000125
    • 96013-98-8

  • Applications

    3-Hydroxyhexanal (CAS 96013-98-8) is used as a reactive intermediate in organic synthesis; in perfumery/fragrance, it often serves as a building block for aroma compounds; in flavor applications, it is evaluated as an aroma precursor and ingredient for formulations; in cosmetics/personal care, it may function as a fragrance ingredient or intermediate for formulation; in industrial manufacturing, it acts as an intermediate for the synthesis of other organic chemicals; in polymers/plastics, it can be used as a functional monomer or linking component for certain polymer systems; and in coatings/inks or adhesives, it may be incorporated as an intermediate in resin or coating formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 989.54
    methanol 1539.36
    isopropanol 616.32
    water 11.26
    ethyl acetate 321.58
    n-propanol 621.12
    acetone 741.34
    n-butanol 565.45
    acetonitrile 293.46
    DMF 804.75
    toluene 26.97
    isobutanol 417.52
    1,4-dioxane 553.87
    methyl acetate 280.63
    THF 1247.49
    2-butanone 339.33
    n-pentanol 278.49
    sec-butanol 396.15
    n-hexane 22.52
    ethylene glycol 385.42
    NMP 858.32
    cyclohexane 28.56
    DMSO 1442.45
    n-butyl acetate 303.33
    n-octanol 140.97
    chloroform 296.09
    n-propyl acetate 191.23
    acetic acid 1130.16
    dichloromethane 312.04
    cyclohexanone 657.47
    propylene glycol 422.87
    isopropyl acetate 181.21
    DMAc 368.02
    2-ethoxyethanol 379.86
    isopentanol 405.15
    n-heptane 24.68
    ethyl formate 265.68
    1,2-dichloroethane 223.08
    n-hexanol 425.52
    2-methoxyethanol 891.4
    isobutyl acetate 127.22
    tetrachloromethane 55.98
    n-pentyl acetate 137.45
    transcutol 1332.9
    n-heptanol 130.04
    ethylbenzene 24.02
    MIBK 185.6
    2-propoxyethanol 562.05
    tert-butanol 630.77
    MTBE 219.34
    2-butoxyethanol 238.54
    propionic acid 584.81
    o-xylene 33.98
    formic acid 485.03
    diethyl ether 186.88
    m-xylene 38.58
    p-xylene 35.93
    chlorobenzene 89.45
    dimethyl carbonate 78.95
    n-octane 7.6
    formamide 420.49
    cyclopentanone 875.56
    2-pentanone 326.02
    anisole 92.06
    cyclopentyl methyl ether 374.68
    gamma-butyrolactone 988.49
    1-methoxy-2-propanol 606.18
    pyridine 231.09
    3-pentanone 163.36
    furfural 606.83
    n-dodecane 7.25
    diethylene glycol 547.65
    diisopropyl ether 58.6
    tert-amyl alcohol 377.3
    acetylacetone 356.93
    n-hexadecane 7.99
    acetophenone 114.13
    methyl propionate 220.61
    isopentyl acetate 242.52
    trichloroethylene 471.31
    n-nonanol 112.04
    cyclohexanol 405.17
    benzyl alcohol 113.91
    2-ethylhexanol 189.56
    isooctanol 99.38
    dipropyl ether 164.08
    1,2-dichlorobenzene 105.11
    ethyl lactate 118.38
    propylene carbonate 435.5
    n-methylformamide 518.98
    2-pentanol 286.23
    n-pentane 17.85
    1-propoxy-2-propanol 404.32
    1-methoxy-2-propyl acetate 264.37
    2-(2-methoxypropoxy) propanol 242.65
    mesitylene 34.92
    ε-caprolactone 497.54
    p-cymene 42.34
    epichlorohydrin 668.98
    1,1,1-trichloroethane 192.31
    2-aminoethanol 567.38
    morpholine-4-carbaldehyde 632.81
    sulfolane 1178.88
    2,2,4-trimethylpentane 13.92
    2-methyltetrahydrofuran 731.93
    n-hexyl acetate 227.43
    isooctane 13.03
    2-(2-butoxyethoxy)ethanol 359.14
    sec-butyl acetate 114.86
    tert-butyl acetate 219.6
    decalin 16.04
    glycerin 531.88
    diglyme 562.49
    acrylic acid 485.51
    isopropyl myristate 80.2
    n-butyric acid 737.73
    acetyl acetate 193.89
    di(2-ethylhexyl) phthalate 94.28
    ethyl propionate 141.91
    nitromethane 1025.16
    1,2-diethoxyethane 252.7
    benzonitrile 155.33
    trioctyl phosphate 79.32
    1-bromopropane 107.74
    gamma-valerolactone 900.24
    n-decanol 80.42
    triethyl phosphate 82.35
    4-methyl-2-pentanol 146.6
    propionitrile 236.16
    vinylene carbonate 318.08
    1,1,2-trichlorotrifluoroethane 502.54
    DMS 153.96
    cumene 27.4
    2-octanol 83.99
    2-hexanone 212.12
    octyl acetate 109.6
    limonene 82.21
    1,2-dimethoxyethane 499.52
    ethyl orthosilicate 78.61
    tributyl phosphate 99.14
    diacetone alcohol 351.84
    N,N-dimethylaniline 69.23
    acrylonitrile 296.96
    aniline 109.79
    1,3-propanediol 667.03
    bromobenzene 70.57
    dibromomethane 175.26
    1,1,2,2-tetrachloroethane 336.14
    2-methyl-cyclohexyl acetate 150.19
    tetrabutyl urea 124.57
    diisobutyl methanol 98.31
    2-phenylethanol 154.37
    styrene 28.38
    dioctyl adipate 135.26
    dimethyl sulfate 177.0
    ethyl butyrate 178.73
    methyl lactate 190.71
    butyl lactate 158.73
    diethyl carbonate 109.83
    propanediol butyl ether 314.91
    triethyl orthoformate 121.6
    p-tert-butyltoluene 42.53
    methyl 4-tert-butylbenzoate 144.84
    morpholine 762.46
    tert-butylamine 299.17
    n-dodecanol 60.81
    dimethoxymethane 313.73
    ethylene carbonate 272.79
    cyrene 217.82
    2-ethoxyethyl acetate 182.83
    2-ethylhexyl acetate 166.57
    1,2,4-trichlorobenzene 131.48
    4-methylpyridine 189.67
    dibutyl ether 119.33
    2,6-dimethyl-4-heptanol 98.31
    DEF 338.93
    dimethyl isosorbide 391.36
    tetrachloroethylene 240.1
    eugenol 160.81
    triacetin 211.84
    span 80 254.52
    1,4-butanediol 241.52
    1,1-dichloroethane 201.84
    2-methyl-1-pentanol 216.24
    methyl formate 335.11
    2-methyl-1-butanol 343.36
    n-decane 11.57
    butyronitrile 292.75
    3,7-dimethyl-1-octanol 137.09
    1-chlorooctane 58.82
    1-chlorotetradecane 22.86
    n-nonane 11.53
    undecane 8.8
    tert-butylcyclohexane 17.68
    cyclooctane 9.31
    cyclopentanol 638.58
    tetrahydropyran 539.08
    tert-amyl methyl ether 155.17
    2,5,8-trioxanonane 394.24
    1-hexene 72.72
    2-isopropoxyethanol 242.03
    2,2,2-trifluoroethanol 290.71
    methyl butyrate 217.43

    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