2,5-Dimethyl-3-hexyne-2,5-diol

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  • Identifiers

    CAS number
    142-30-3

    Molecular formula
    C8H14O2

    SMILES
    CC(C)(C#CC(C)(C)O)O

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 53.32%
    Camphoreous 39.6%
    Mint 37.62%
    Earthy 37.56%
    Herbal 34.7%
    Sweet 32.58%
    Floral 31.11%
    Fresh 30.86%
    Pine 29.11%
    Green 26.65%

     

    Flavor
    Mild 24.68%
    Odorless 22.26%
    Ocimene 19.89%
    Clary 19.83%
    Catty 19.51%
    Mouldy 19.44%
    Cat-urine 19.29%
    Yeasty 19.24%
    Meat broth 19.16%
    Black currant 19.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    9.84 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 95 °C

    Boiling point

    • 205 °C @ 759 MM HG

    Flash point

    • 95.56 ˚C est.

    Solubility expt.

    • SOL IN WATER; VERY SOL IN ALCOHOL, ETHER, ACETONE; VERY SOL IN BENZENE; SOL IN CHLOROFORM
    • SLIGHTLY SOL IN CARBON TETRACHLORIDE, NAPHTHA; VERY SOL IN ETHYL ACETATE

  • Synonyms

    • 2,5-DIMETHYL-3-HEXYNE-2,5-DIOL
    • 142-30-3
    • Dimethylhexynediol
    • 3-Hexyne-2,5-diol, 2,5-dimethyl-
    • Kemitracin-50
    • Tetramethylbutynediol
    • Olfine Y
    • Acetylenepinacol
    • Tetramethyl-2-butynediol
    • 2,5-Dimethylhexyne-2,5-diol
    • HSDB 5639
    • EINECS 205-533-4
    • 2,5-DIHYDROXY-2,5-DIMETHYL-3-HEXYNE
    • NSC 117261
    • DTXSID2027096
    • AI3-14500
    • 22RR53U71W
    • KEMITRACIN 50
    • NSC-117261
    • DTXCID807096
    • Tetramethyl-2-butyne-1,4-diol
    • EC 205-533-4
    • 2,5-DIMETHYL-2,5-DIHYDROXY-3-HEXYNE
    • 2,5-DIMETHYL-3-HEXYNE-2,5-DIOL [HSDB]
    • Kemitracin50
    • Tetramethyl2butynediol
    • RefChem:444536
    • 3Hexyne2,5diol, 2,5dimethyl
    • 2,5-dimethylhex-3-yne-2,5-diol
    • D 43
    • MFCD00004468
    • 3-Hexyne-2, 2,5-dimethyl-
    • D 43 (VAN)
    • UNII-22RR53U71W
    • SCHEMBL190199
    • CHEMBL3188902
    • SCHEMBL15439274
    • SCHEMBL29029266
    • NSC8340
    • 2,5-Dimethyl-3-hexyn-2,5-diol
    • NSC-8340
    • Tox21_201021
    • 2,5-dimethyl-hex-3-yne-2,5-diol
    • AC1498
    • NSC117261
    • SBB002115
    • STK709213
    • AKOS004904976
    • CS-W018281
    • NCGC00248898-01
    • NCGC00258574-01
    • AS-13008
    • CAS-142-30-3
    • SY015723
    • 2,5-Dimethyl-3-hexyne-2,5-diol, 98%
    • DB-063428
    • ST4092390
    • D0738
    • NS00004482
    • EN300-98457
    • 2,5-Dimethyl-3-hexyne-2,5-diol, dl + meso
    • 2,5-Dimethyl-3-hexyne-2,5-diol, (+/-) + meso
    • Q27253671
    • InChI=1/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H
    • 2,5-Dimethyl-3-Hexyne-2,5-Diol

  • Applications

    2,5-Dimethyl-3-hexyne-2,5-diol (CAS 142-30-3) is primarily used as a building block in polymer and resin syntheses, functioning as a diol crosslinker or chain extender in various polymer systems; the alkyne functionality enables potential use in UV-curable coatings and specialty resins, providing additional crosslinking sites and network formation; it is commonly evaluated as an intermediate for click-chemistry-enabled materials (e.g., azide–alkyne reactions) to create functional polymers and coatings; it may serve as a platform for synthesizing specialty monomers and adhesive formulations; in industrial manufacturing contexts, it can provide diol linkers to improve material compatibility and performance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 91.38
    methanol 167.02
    isopropanol 93.33
    water 10.28
    ethyl acetate 71.65
    n-propanol 91.78
    acetone 116.74
    n-butanol 82.95
    acetonitrile 60.79
    DMF 313.12
    toluene 29.85
    isobutanol 74.16
    1,4-dioxane 111.46
    methyl acetate 101.17
    THF 189.79
    2-butanone 109.49
    n-pentanol 57.67
    sec-butanol 87.54
    n-hexane 34.52
    ethylene glycol 82.86
    NMP 239.14
    cyclohexane 21.35
    DMSO 171.76
    n-butyl acetate 66.97
    n-octanol 98.44
    chloroform 118.96
    n-propyl acetate 57.05
    acetic acid 58.8
    dichloromethane 79.86
    cyclohexanone 117.38
    propylene glycol 102.52
    isopropyl acetate 61.1
    DMAc 318.92
    2-ethoxyethanol 90.72
    isopentanol 69.13
    n-heptane 32.84
    ethyl formate 66.1
    1,2-dichloroethane 60.62
    n-hexanol 111.71
    2-methoxyethanol 170.49
    isobutyl acetate 47.58
    tetrachloromethane 40.51
    n-pentyl acetate 57.74
    transcutol 147.62
    n-heptanol 71.9
    ethylbenzene 37.01
    MIBK 68.93
    2-propoxyethanol 166.45
    tert-butanol 135.72
    MTBE 107.09
    2-butoxyethanol 101.63
    propionic acid 81.7
    o-xylene 38.85
    formic acid 45.71
    diethyl ether 73.96
    m-xylene 36.36
    p-xylene 45.13
    chlorobenzene 37.42
    dimethyl carbonate 69.14
    n-octane 19.35
    formamide 42.56
    cyclopentanone 159.06
    2-pentanone 81.73
    anisole 80.77
    cyclopentyl methyl ether 100.08
    gamma-butyrolactone 151.89
    1-methoxy-2-propanol 162.4
    pyridine 56.32
    3-pentanone 81.33
    furfural 139.23
    n-dodecane 18.42
    diethylene glycol 140.87
    diisopropyl ether 38.21
    tert-amyl alcohol 113.2
    acetylacetone 97.32
    n-hexadecane 19.16
    acetophenone 76.21
    methyl propionate 92.13
    isopentyl acetate 70.42
    trichloroethylene 96.94
    n-nonanol 84.82
    cyclohexanol 75.23
    benzyl alcohol 55.48
    2-ethylhexanol 75.21
    isooctanol 58.05
    dipropyl ether 77.12
    1,2-dichlorobenzene 48.44
    ethyl lactate 76.05
    propylene carbonate 99.4
    n-methylformamide 117.68
    2-pentanol 64.28
    n-pentane 26.46
    1-propoxy-2-propanol 129.47
    1-methoxy-2-propyl acetate 103.1
    2-(2-methoxypropoxy) propanol 119.31
    mesitylene 30.72
    ε-caprolactone 100.32
    p-cymene 40.17
    epichlorohydrin 107.62
    1,1,1-trichloroethane 77.47
    2-aminoethanol 100.66
    morpholine-4-carbaldehyde 216.73
    sulfolane 215.99
    2,2,4-trimethylpentane 19.82
    2-methyltetrahydrofuran 118.66
    n-hexyl acetate 102.52
    isooctane 16.15
    2-(2-butoxyethoxy)ethanol 118.53
    sec-butyl acetate 48.49
    tert-butyl acetate 81.47
    decalin 21.05
    glycerin 154.74
    diglyme 197.86
    acrylic acid 77.09
    isopropyl myristate 57.11
    n-butyric acid 78.9
    acetyl acetate 54.99
    di(2-ethylhexyl) phthalate 54.82
    ethyl propionate 69.13
    nitromethane 107.93
    1,2-diethoxyethane 62.91
    benzonitrile 54.94
    trioctyl phosphate 51.57
    1-bromopropane 54.95
    gamma-valerolactone 173.46
    n-decanol 68.55
    triethyl phosphate 58.85
    4-methyl-2-pentanol 52.71
    propionitrile 73.92
    vinylene carbonate 89.91
    1,1,2-trichlorotrifluoroethane 155.37
    DMS 83.61
    cumene 37.26
    2-octanol 58.71
    2-hexanone 71.31
    octyl acetate 71.19
    limonene 53.14
    1,2-dimethoxyethane 177.39
    ethyl orthosilicate 54.64
    tributyl phosphate 55.68
    diacetone alcohol 115.09
    N,N-dimethylaniline 83.32
    acrylonitrile 81.56
    aniline 44.81
    1,3-propanediol 91.71
    bromobenzene 33.71
    dibromomethane 61.29
    1,1,2,2-tetrachloroethane 118.43
    2-methyl-cyclohexyl acetate 75.91
    tetrabutyl urea 81.3
    diisobutyl methanol 53.28
    2-phenylethanol 73.94
    styrene 35.63
    dioctyl adipate 71.93
    dimethyl sulfate 125.64
    ethyl butyrate 62.63
    methyl lactate 108.31
    butyl lactate 73.91
    diethyl carbonate 51.61
    propanediol butyl ether 121.24
    triethyl orthoformate 57.28
    p-tert-butyltoluene 45.09
    methyl 4-tert-butylbenzoate 103.46
    morpholine 122.45
    tert-butylamine 94.91
    n-dodecanol 56.56
    dimethoxymethane 163.28
    ethylene carbonate 71.5
    cyrene 120.96
    2-ethoxyethyl acetate 64.53
    2-ethylhexyl acetate 60.01
    1,2,4-trichlorobenzene 59.71
    4-methylpyridine 72.58
    dibutyl ether 67.87
    2,6-dimethyl-4-heptanol 53.28
    DEF 117.31
    dimethyl isosorbide 174.86
    tetrachloroethylene 82.99
    eugenol 108.99
    triacetin 101.87
    span 80 106.48
    1,4-butanediol 50.58
    1,1-dichloroethane 70.08
    2-methyl-1-pentanol 53.81
    methyl formate 105.97
    2-methyl-1-butanol 71.26
    n-decane 26.97
    butyronitrile 63.81
    3,7-dimethyl-1-octanol 83.07
    1-chlorooctane 62.86
    1-chlorotetradecane 31.72
    n-nonane 27.59
    undecane 21.56
    tert-butylcyclohexane 26.76
    cyclooctane 15.16
    cyclopentanol 86.14
    tetrahydropyran 93.27
    tert-amyl methyl ether 98.67
    2,5,8-trioxanonane 160.78
    1-hexene 55.64
    2-isopropoxyethanol 74.14
    2,2,2-trifluoroethanol 47.5
    methyl butyrate 82.84

    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