3-Butyn-2-ol, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

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  • Identifiers

    CAS number
    79925-81-8

    Molecular formula
    C13H18O

    SMILES
    CC1=C(C(CC=C1)(C)C)C#CC(C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 59.17%
    Sweet 44.85%
    Floral 38.81%
    Powdery 35.33%
    Dry 33.49%
    Spicy 32.97%
    Amber 30.47%
    Musk 29.96%
    Violet 27.95%
    Sandalwood 27.15%

     

    Flavor
    Bitter 46.98%
    Woody 28.33%
    Sandalwood 19.88%
    Ocimene 19.71%
    Heather 19.63%
    Oriental 19.61%
    Cedarleaf 19.56%
    Nitrile 19.54%
    Broom 19.39%
    Mouldy 19.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.92 (neutral)

    Molecular weight
    190.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    278°C

    Flash point

    • 133.23 ˚C est.

  • Synonyms

    • 79925-81-8
    • 3-Butyn-2-ol, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
    • 4-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIEN-1-YL)BUT-3-YN-2-OL
    • SCHEMBL30665020
    • DTXSID70465046
    • 79925-81-8

  • Applications

    3-Butyn-2-ol, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, CAS number: 79925-81-8, is primarily used as a synthetic intermediate and building block in fine chemicals, pharmaceuticals, and agrochemicals; its propargyl and alkyne functionality enables diverse downstream transformations, including click chemistry and post-polymerization modification, making it a versatile reactive handle for polymers, coatings, and specialty materials; the bulky terpenoid-like substituent can be leveraged in the design of fragrance-related intermediates, so the compound may be evaluated for perfumery or flavor applications; it also serves as a precursor to more complex molecules, catalysts, or ligands through standard organic transformations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 299.23
    methanol 383.19
    isopropanol 174.91
    water 0.55
    ethyl acetate 229.19
    n-propanol 232.29
    acetone 319.69
    n-butanol 207.81
    acetonitrile 180.66
    DMF 504.41
    toluene 121.44
    isobutanol 147.59
    1,4-dioxane 535.14
    methyl acetate 202.06
    THF 877.14
    2-butanone 222.65
    n-pentanol 127.18
    sec-butanol 138.68
    n-hexane 25.49
    ethylene glycol 69.08
    NMP 401.34
    cyclohexane 45.53
    DMSO 325.01
    n-butyl acetate 216.4
    n-octanol 116.08
    chloroform 424.18
    n-propyl acetate 128.48
    acetic acid 180.36
    dichloromethane 430.57
    cyclohexanone 361.81
    propylene glycol 104.75
    isopropyl acetate 124.76
    DMAc 265.95
    2-ethoxyethanol 168.53
    isopentanol 145.96
    n-heptane 35.71
    ethyl formate 171.04
    1,2-dichloroethane 232.98
    n-hexanol 237.22
    2-methoxyethanol 352.54
    isobutyl acetate 100.62
    tetrachloromethane 68.34
    n-pentyl acetate 129.58
    transcutol 525.53
    n-heptanol 111.18
    ethylbenzene 65.55
    MIBK 129.11
    2-propoxyethanol 310.55
    tert-butanol 191.26
    MTBE 157.99
    2-butoxyethanol 158.1
    propionic acid 132.6
    o-xylene 74.83
    formic acid 73.69
    diethyl ether 237.37
    m-xylene 99.4
    p-xylene 77.69
    chlorobenzene 149.35
    dimethyl carbonate 111.27
    n-octane 12.61
    formamide 108.63
    cyclopentanone 487.38
    2-pentanone 235.0
    anisole 151.55
    cyclopentyl methyl ether 299.8
    gamma-butyrolactone 461.67
    1-methoxy-2-propanol 270.41
    pyridine 253.16
    3-pentanone 157.38
    furfural 330.07
    n-dodecane 12.02
    diethylene glycol 218.21
    diisopropyl ether 66.73
    tert-amyl alcohol 139.76
    acetylacetone 236.41
    n-hexadecane 13.59
    acetophenone 128.43
    methyl propionate 196.03
    isopentyl acetate 171.99
    trichloroethylene 397.53
    n-nonanol 97.63
    cyclohexanol 165.87
    benzyl alcohol 117.93
    2-ethylhexanol 127.95
    isooctanol 84.23
    dipropyl ether 167.85
    1,2-dichlorobenzene 131.62
    ethyl lactate 85.78
    propylene carbonate 249.34
    n-methylformamide 214.66
    2-pentanol 119.47
    n-pentane 29.27
    1-propoxy-2-propanol 215.52
    1-methoxy-2-propyl acetate 210.96
    2-(2-methoxypropoxy) propanol 163.49
    mesitylene 64.13
    ε-caprolactone 275.4
    p-cymene 67.18
    epichlorohydrin 443.14
    1,1,1-trichloroethane 195.24
    2-aminoethanol 136.01
    morpholine-4-carbaldehyde 408.85
    sulfolane 412.74
    2,2,4-trimethylpentane 14.56
    2-methyltetrahydrofuran 441.31
    n-hexyl acetate 204.63
    isooctane 13.88
    2-(2-butoxyethoxy)ethanol 216.39
    sec-butyl acetate 88.06
    tert-butyl acetate 146.03
    decalin 22.29
    glycerin 131.91
    diglyme 351.92
    acrylic acid 117.36
    isopropyl myristate 85.54
    n-butyric acid 200.12
    acetyl acetate 135.14
    di(2-ethylhexyl) phthalate 90.96
    ethyl propionate 118.86
    nitromethane 284.23
    1,2-diethoxyethane 205.73
    benzonitrile 154.43
    trioctyl phosphate 77.18
    1-bromopropane 168.21
    gamma-valerolactone 506.43
    n-decanol 75.67
    triethyl phosphate 76.49
    4-methyl-2-pentanol 74.92
    propionitrile 159.42
    vinylene carbonate 228.72
    1,1,2-trichlorotrifluoroethane 265.82
    DMS 142.24
    cumene 51.98
    2-octanol 74.79
    2-hexanone 135.47
    octyl acetate 111.24
    limonene 97.31
    1,2-dimethoxyethane 307.47
    ethyl orthosilicate 77.6
    tributyl phosphate 82.15
    diacetone alcohol 171.22
    N,N-dimethylaniline 102.71
    acrylonitrile 168.84
    aniline 132.4
    1,3-propanediol 172.81
    bromobenzene 153.5
    dibromomethane 280.03
    1,1,2,2-tetrachloroethane 280.88
    2-methyl-cyclohexyl acetate 136.1
    tetrabutyl urea 104.06
    diisobutyl methanol 72.52
    2-phenylethanol 150.46
    styrene 77.79
    dioctyl adipate 118.55
    dimethyl sulfate 137.68
    ethyl butyrate 142.53
    methyl lactate 111.71
    butyl lactate 117.07
    diethyl carbonate 98.86
    propanediol butyl ether 184.55
    triethyl orthoformate 107.29
    p-tert-butyltoluene 69.58
    methyl 4-tert-butylbenzoate 146.54
    morpholine 560.4
    tert-butylamine 122.25
    n-dodecanol 59.79
    dimethoxymethane 366.59
    ethylene carbonate 186.53
    cyrene 161.75
    2-ethoxyethyl acetate 174.09
    2-ethylhexyl acetate 143.96
    1,2,4-trichlorobenzene 149.52
    4-methylpyridine 243.66
    dibutyl ether 116.23
    2,6-dimethyl-4-heptanol 72.52
    DEF 209.74
    dimethyl isosorbide 285.05
    tetrachloroethylene 180.79
    eugenol 139.29
    triacetin 169.4
    span 80 170.41
    1,4-butanediol 70.75
    1,1-dichloroethane 215.29
    2-methyl-1-pentanol 110.2
    methyl formate 204.86
    2-methyl-1-butanol 136.73
    n-decane 19.74
    butyronitrile 191.56
    3,7-dimethyl-1-octanol 105.42
    1-chlorooctane 76.39
    1-chlorotetradecane 33.42
    n-nonane 19.01
    undecane 15.02
    tert-butylcyclohexane 23.38
    cyclooctane 17.16
    cyclopentanol 198.61
    tetrahydropyran 475.93
    tert-amyl methyl ether 116.05
    2,5,8-trioxanonane 248.02
    1-hexene 80.29
    2-isopropoxyethanol 120.43
    2,2,2-trifluoroethanol 59.69
    methyl butyrate 150.74

    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