2,5-Hexanediol, (2S,5S)-

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  • Identifiers

    CAS number
    34338-96-0

    Molecular formula
    C6H14O2

    SMILES
    C[C@@H](CC[C@H](C)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 44.73%
    Odorless 38.85%
    Alcoholic 34.44%
    Oily 32.72%
    Buttery 28.9%
    Creamy 26.33%
    Sweet 24.34%
    Nutty 23.45%
    Milky 22.64%
    Ethereal 22.45%

     

    Flavor
    Bitter 43.59%
    Fruity 37.48%
    Green 34.55%
    Oily 33.34%
    Alcoholic 32.62%
    Odorless 32.42%
    Musty 28.9%
    Sweet 27.67%
    Fermented 27.34%
    Fruit 27.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    9.62 (weak base)

    Molecular weight
    118.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    221°C

    Flash point

    • 98.69 ˚C est.

  • Synonyms

    • (2S,5S)-hexane-2,5-diol
    • 34338-96-0
    • (2S,5S)-2,5-Hexanediol
    • (2S,5S)-(+)-Hexanediol
    • (2s,5s)-hexanediol
    • (S,S)-2,5-Hexanediol
    • 2,5-Hexanediol, (2S,5S)-
    • (2s,5s)-(+)-2,5-hexanediol
    • (+)-2,5-Hexanediol
    • Z2YQ77RD3A
    • 2,5-Hexanediol, (S-(R*,R*))-
    • L-Threo-hexitol, 1,3,4,6-tetradeoxy-
    • DTXSID10426191
    • RefChem:445032
    • DTXCID80377025
    • 624-417-8
    • MFCD00082583
    • (2S,5S)-2,5-Dihydroxyhexane
    • DYD
    • (2S,5S) hexanediol
    • UNII-Z2YQ77RD3A
    • SCHEMBL789937
    • CHEBI:231969
    • AKOS015840316
    • AKOS015910468
    • CS-W013595
    • AS-47925
    • SY062357
    • (2S pound not5S)-2 pound not5-Hexanediol
    • H0969
    • F17009
    • EN300-7100342
    • F791277
    • Q28442884
    • (2S,5S)-2,5-Hexanediol, 99%, optical purity ee: 99% (GLC)
    • (2S,5S)-2,5-Hexanediol, puriss., >=99.0% (sum of enantiomers, GC)
    • 34338-96-0

  • Applications

    2,5-Hexanediol, (2S,5S)- (CAS 34338-96-0) may be used as a chiral building block and synthetic intermediate in pharmaceutical and agrochemical synthesis; it also may serve as a diol monomer/co-monomer in polyesters and polyurethanes to tailor polymer flexibility and processing properties. It can function as a processing aid or plasticizer in coatings, inks, and adhesives, and as a solvent or co-solvent in cleaning formulations. In cosmetics and personal care, it is investigated as a humectant or co-solvent to improve formulation characteristics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 163.14
    methanol 272.47
    isopropanol 142.07
    water 21.87
    ethyl acetate 24.8
    n-propanol 144.95
    acetone 47.84
    n-butanol 117.98
    acetonitrile 29.62
    DMF 115.11
    toluene 6.32
    isobutanol 89.72
    1,4-dioxane 62.97
    methyl acetate 33.28
    THF 132.01
    2-butanone 41.25
    n-pentanol 63.18
    sec-butanol 108.22
    n-hexane 10.41
    ethylene glycol 124.29
    NMP 106.47
    cyclohexane 6.68
    DMSO 116.21
    n-butyl acetate 28.57
    n-octanol 48.93
    chloroform 58.47
    n-propyl acetate 18.4
    acetic acid 99.6
    dichloromethane 33.79
    cyclohexanone 61.56
    propylene glycol 173.23
    isopropyl acetate 18.34
    DMAc 100.03
    2-ethoxyethanol 94.1
    isopentanol 72.22
    n-heptane 11.22
    ethyl formate 33.39
    1,2-dichloroethane 20.35
    n-hexanol 95.44
    2-methoxyethanol 189.05
    isobutyl acetate 15.48
    tetrachloromethane 20.11
    n-pentyl acetate 23.98
    transcutol 119.06
    n-heptanol 54.52
    ethylbenzene 7.63
    MIBK 21.76
    2-propoxyethanol 128.8
    tert-butanol 136.63
    MTBE 42.15
    2-butoxyethanol 82.95
    propionic acid 100.63
    o-xylene 9.58
    formic acid 81.4
    diethyl ether 22.54
    m-xylene 8.66
    p-xylene 10.33
    chlorobenzene 12.1
    dimethyl carbonate 11.93
    n-octane 4.82
    formamide 48.16
    cyclopentanone 90.39
    2-pentanone 29.65
    anisole 19.44
    cyclopentyl methyl ether 41.97
    gamma-butyrolactone 93.74
    1-methoxy-2-propanol 137.88
    pyridine 31.26
    3-pentanone 21.45
    furfural 80.14
    n-dodecane 4.14
    diethylene glycol 133.74
    diisopropyl ether 9.46
    tert-amyl alcohol 97.98
    acetylacetone 30.64
    n-hexadecane 4.29
    acetophenone 23.3
    methyl propionate 26.78
    isopentyl acetate 28.12
    trichloroethylene 39.25
    n-nonanol 40.74
    cyclohexanol 62.26
    benzyl alcohol 31.3
    2-ethylhexanol 47.27
    isooctanol 38.69
    dipropyl ether 28.98
    1,2-dichlorobenzene 15.33
    ethyl lactate 32.24
    propylene carbonate 53.29
    n-methylformamide 76.13
    2-pentanol 63.62
    n-pentane 7.57
    1-propoxy-2-propanol 95.04
    1-methoxy-2-propyl acetate 33.61
    2-(2-methoxypropoxy) propanol 62.1
    mesitylene 7.64
    ε-caprolactone 56.77
    p-cymene 13.0
    epichlorohydrin 57.2
    1,1,1-trichloroethane 24.75
    2-aminoethanol 177.62
    morpholine-4-carbaldehyde 102.98
    sulfolane 123.25
    2,2,4-trimethylpentane 5.89
    2-methyltetrahydrofuran 72.19
    n-hexyl acetate 38.3
    isooctane 4.48
    2-(2-butoxyethoxy)ethanol 78.09
    sec-butyl acetate 13.79
    tert-butyl acetate 24.19
    decalin 5.29
    glycerin 201.68
    diglyme 107.82
    acrylic acid 88.87
    isopropyl myristate 17.86
    n-butyric acid 94.09
    acetyl acetate 18.06
    di(2-ethylhexyl) phthalate 24.25
    ethyl propionate 18.1
    nitromethane 64.65
    1,2-diethoxyethane 26.45
    benzonitrile 25.19
    trioctyl phosphate 21.16
    1-bromopropane 18.47
    gamma-valerolactone 99.88
    n-decanol 30.05
    triethyl phosphate 19.82
    4-methyl-2-pentanol 34.25
    propionitrile 40.98
    vinylene carbonate 42.79
    1,1,2-trichlorotrifluoroethane 97.17
    DMS 21.11
    cumene 9.05
    2-octanol 33.13
    2-hexanone 25.49
    octyl acetate 23.51
    limonene 19.22
    1,2-dimethoxyethane 89.79
    ethyl orthosilicate 20.08
    tributyl phosphate 21.49
    diacetone alcohol 57.09
    N,N-dimethylaniline 19.98
    acrylonitrile 46.19
    aniline 24.02
    1,3-propanediol 168.06
    bromobenzene 9.13
    dibromomethane 26.42
    1,1,2,2-tetrachloroethane 47.71
    2-methyl-cyclohexyl acetate 29.52
    tetrabutyl urea 29.83
    diisobutyl methanol 27.46
    2-phenylethanol 35.77
    styrene 7.51
    dioctyl adipate 25.85
    dimethyl sulfate 27.29
    ethyl butyrate 23.08
    methyl lactate 50.47
    butyl lactate 40.12
    diethyl carbonate 16.83
    propanediol butyl ether 93.62
    triethyl orthoformate 23.36
    p-tert-butyltoluene 14.25
    methyl 4-tert-butylbenzoate 37.21
    morpholine 86.85
    tert-butylamine 79.92
    n-dodecanol 23.09
    dimethoxymethane 44.27
    ethylene carbonate 34.73
    cyrene 55.17
    2-ethoxyethyl acetate 25.77
    2-ethylhexyl acetate 22.46
    1,2,4-trichlorobenzene 20.56
    4-methylpyridine 28.83
    dibutyl ether 21.97
    2,6-dimethyl-4-heptanol 27.46
    DEF 40.52
    dimethyl isosorbide 73.53
    tetrachloroethylene 37.19
    eugenol 45.66
    triacetin 35.33
    span 80 68.96
    1,4-butanediol 75.97
    1,1-dichloroethane 25.63
    2-methyl-1-pentanol 47.71
    methyl formate 48.5
    2-methyl-1-butanol 73.19
    n-decane 6.54
    butyronitrile 40.94
    3,7-dimethyl-1-octanol 39.19
    1-chlorooctane 17.47
    1-chlorotetradecane 8.06
    n-nonane 6.33
    undecane 4.98
    tert-butylcyclohexane 7.02
    cyclooctane 3.36
    cyclopentanol 99.65
    tetrahydropyran 53.6
    tert-amyl methyl ether 33.54
    2,5,8-trioxanonane 78.13
    1-hexene 20.91
    2-isopropoxyethanol 61.75
    2,2,2-trifluoroethanol 48.52
    methyl butyrate 27.28

    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