3,5-Dimethyl-1-hexyn-3-ol

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  • Identifiers

    CAS number
    107-54-0

    Molecular formula
    C8H14O

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

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 65.94%
    Dry 41.57%
    Sweet 38.03%
    Herbal 32.4%
    Mint 31.72%
    Camphoreous 30.69%
    Floral 30.51%
    Earthy 29.59%
    Amber 29.36%
    Musk 25.35%

     

    Flavor
    Mild 29.43%
    Odorless 23.57%
    Bitter 22.89%
    Yeasty 20.84%
    Ocimene 19.52%
    Catty 19.51%
    Glue 19.3%
    Black currant 19.28%
    Acrid 19.18%
    Bloody 19.16%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.63 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    151°C

    Flash point

    • 50.95 ˚C est.

  • Synonyms

    • 3,5-Dimethyl-1-hexyn-3-ol
    • 3,5-Dimethylhex-1-yn-3-ol
    • 107-54-0
    • Surfynol
    • Surfynol 61
    • 1-HEXYN-3-OL, 3,5-DIMETHYL-
    • Surfynol (VAN)
    • dimethylhexynol
    • dimethyl hexynol
    • Q988C9BDWK
    • Hexynol, dimethyl-
    • DTXSID6041472
    • NSC 978
    • NSC-978
    • EINECS 203-500-9
    • 3,5-dimethylhexyn-3-ol
    • AI3-23126
    • DTXCID4021472
    • EC 203-500-9
    • RefChem:486943
    • DTXSID9051323
    • 953-042-5
    • 1321-33-1
    • MFCD00008941
    • UNII-Q988C9BDWK
    • Surfynol (surfactant)
    • SCHEMBL81639
    • 1-Hexyn-3-ol,5-dimethyl-
    • 3,5-dimethyl-l-hexyn-3-ol
    • NSC978
    • 3,5-Dimethyl-1-hexyne-3-ol
    • CHEMBL3184632
    • DL-3,5-Dimethyl-1-hexyn-3-ol
    • BB_SC-05533
    • Tox21_301138
    • BBL027736
    • SBB002131
    • STK772141
    • AKOS005617657
    • 3,5-Dimethyl-1-hexyn-3-ol, 98%
    • CS-W013492
    • FD03175
    • NCGC00248305-01
    • NCGC00255036-01
    • CAS-107-54-0
    • SY021720
    • VS-08585
    • DB-040766
    • ST4083865
    • D0737
    • NS00001044
    • E70314
    • EN300-1237954
    • Q15632750
    • 107-54-0

  • Applications

    3,5-Dimethyl-1-hexyn-3-ol is used primarily as an organic synthesis intermediate and functional building block across several industries. In fragrance and flavor chemistry, it serves as a precursor for aroma compounds and as a reactive intermediate in the synthesis of fragrance ingredients. In cosmetics and personal care, it is commonly employed as a starting material for scent-related ingredients and cosmetic intermediates. In polymers, plastics, coatings and adhesives, the molecule provides a functional alkyne building block for grafting, crosslinking or post-polymerization modification via click chemistry. In electronics and advanced materials, it is evaluated as a reactive component for developing functional materials and surface modification. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 699.64
    methanol 1147.57
    isopropanol 541.23
    water 14.15
    ethyl acetate 254.09
    n-propanol 592.31
    acetone 373.0
    n-butanol 560.91
    acetonitrile 259.28
    DMF 377.29
    toluene 110.88
    isobutanol 419.5
    1,4-dioxane 578.05
    methyl acetate 265.18
    THF 964.44
    2-butanone 318.8
    n-pentanol 351.81
    sec-butanol 475.84
    n-hexane 241.5
    ethylene glycol 298.69
    NMP 476.92
    cyclohexane 161.63
    DMSO 360.11
    n-butyl acetate 322.21
    n-octanol 355.08
    chloroform 479.38
    n-propyl acetate 198.18
    acetic acid 438.22
    dichloromethane 346.03
    cyclohexanone 498.66
    propylene glycol 379.51
    isopropyl acetate 209.12
    DMAc 311.25
    2-ethoxyethanol 356.67
    isopentanol 409.36
    n-heptane 185.84
    ethyl formate 205.58
    1,2-dichloroethane 226.93
    n-hexanol 852.15
    2-methoxyethanol 577.65
    isobutyl acetate 173.57
    tetrachloromethane 146.16
    n-pentyl acetate 232.22
    transcutol 766.72
    n-heptanol 342.97
    ethylbenzene 88.08
    MIBK 260.18
    2-propoxyethanol 742.28
    tert-butanol 653.19
    MTBE 434.54
    2-butoxyethanol 379.97
    propionic acid 396.92
    o-xylene 95.98
    formic acid 250.9
    diethyl ether 412.64
    m-xylene 116.12
    p-xylene 114.54
    chlorobenzene 145.3
    dimethyl carbonate 102.2
    n-octane 65.8
    formamide 139.43
    cyclopentanone 526.69
    2-pentanone 330.64
    anisole 182.53
    cyclopentyl methyl ether 467.1
    gamma-butyrolactone 511.08
    1-methoxy-2-propanol 471.33
    pyridine 210.4
    3-pentanone 231.62
    furfural 354.91
    n-dodecane 48.91
    diethylene glycol 550.91
    diisopropyl ether 187.22
    tert-amyl alcohol 500.03
    acetylacetone 279.02
    n-hexadecane 51.54
    acetophenone 159.84
    methyl propionate 224.6
    isopentyl acetate 304.52
    trichloroethylene 339.83
    n-nonanol 275.74
    cyclohexanol 436.84
    benzyl alcohol 164.43
    2-ethylhexanol 400.26
    isooctanol 253.83
    dipropyl ether 348.78
    1,2-dichlorobenzene 148.88
    ethyl lactate 153.05
    propylene carbonate 309.12
    n-methylformamide 254.08
    2-pentanol 419.35
    n-pentane 197.29
    1-propoxy-2-propanol 533.64
    1-methoxy-2-propyl acetate 287.49
    2-(2-methoxypropoxy) propanol 287.61
    mesitylene 95.69
    ε-caprolactone 413.21
    p-cymene 102.89
    epichlorohydrin 395.99
    1,1,1-trichloroethane 274.22
    2-aminoethanol 444.6
    morpholine-4-carbaldehyde 441.26
    sulfolane 568.99
    2,2,4-trimethylpentane 85.55
    2-methyltetrahydrofuran 634.12
    n-hexyl acetate 387.21
    isooctane 80.86
    2-(2-butoxyethoxy)ethanol 403.31
    sec-butyl acetate 156.51
    tert-butyl acetate 291.98
    decalin 78.59
    glycerin 456.02
    diglyme 567.39
    acrylic acid 318.13
    isopropyl myristate 161.81
    n-butyric acid 433.77
    acetyl acetate 171.85
    di(2-ethylhexyl) phthalate 137.81
    ethyl propionate 177.39
    nitromethane 371.07
    1,2-diethoxyethane 278.61
    benzonitrile 172.64
    trioctyl phosphate 136.67
    1-bromopropane 247.21
    gamma-valerolactone 546.97
    n-decanol 206.29
    triethyl phosphate 111.16
    4-methyl-2-pentanol 259.3
    propionitrile 274.14
    vinylene carbonate 244.61
    1,1,2-trichlorotrifluoroethane 353.14
    DMS 182.98
    cumene 89.86
    2-octanol 244.68
    2-hexanone 277.9
    octyl acetate 204.32
    limonene 182.83
    1,2-dimethoxyethane 501.52
    ethyl orthosilicate 122.86
    tributyl phosphate 144.37
    diacetone alcohol 364.48
    N,N-dimethylaniline 146.93
    acrylonitrile 238.27
    aniline 158.36
    1,3-propanediol 437.28
    bromobenzene 131.01
    dibromomethane 295.88
    1,1,2,2-tetrachloroethane 331.61
    2-methyl-cyclohexyl acetate 209.3
    tetrabutyl urea 168.94
    diisobutyl methanol 214.14
    2-phenylethanol 248.16
    styrene 92.0
    dioctyl adipate 183.5
    dimethyl sulfate 162.06
    ethyl butyrate 207.55
    methyl lactate 183.37
    butyl lactate 203.73
    diethyl carbonate 128.84
    propanediol butyl ether 402.78
    triethyl orthoformate 161.05
    p-tert-butyltoluene 114.94
    methyl 4-tert-butylbenzoate 234.48
    morpholine 577.83
    tert-butylamine 490.04
    n-dodecanol 163.11
    dimethoxymethane 312.26
    ethylene carbonate 226.82
    cyrene 236.12
    2-ethoxyethyl acetate 229.03
    2-ethylhexyl acetate 232.62
    1,2,4-trichlorobenzene 170.73
    4-methylpyridine 228.86
    dibutyl ether 261.7
    2,6-dimethyl-4-heptanol 214.14
    DEF 276.05
    dimethyl isosorbide 391.21
    tetrachloroethylene 255.43
    eugenol 225.68
    triacetin 242.08
    span 80 320.63
    1,4-butanediol 225.56
    1,1-dichloroethane 277.19
    2-methyl-1-pentanol 294.39
    methyl formate 208.68
    2-methyl-1-butanol 389.87
    n-decane 81.79
    butyronitrile 328.0
    3,7-dimethyl-1-octanol 292.05
    1-chlorooctane 200.35
    1-chlorotetradecane 87.48
    n-nonane 91.3
    undecane 60.43
    tert-butylcyclohexane 104.71
    cyclooctane 79.15
    cyclopentanol 457.03
    tetrahydropyran 594.12
    tert-amyl methyl ether 326.09
    2,5,8-trioxanonane 395.44
    1-hexene 342.61
    2-isopropoxyethanol 291.78
    2,2,2-trifluoroethanol 165.05
    methyl butyrate 226.27

    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