3-Buten-2-ol, 3-methyl-4-[2,6,6-trimethyl-2-cyclohexen-1-yl]-

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  • Identifiers

    CAS number
    70172-00-8

    Molecular formula
    C14H24O

    SMILES
    CC1=CCCC(C1/C=C(\C)/C(C)O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 90.19%
    Sandalwood 55.77%
    Amber 52.79%
    Violet 52.77%
    Powdery 52.61%
    Sweet 45.38%
    Musk 44.34%
    Dry 42.95%
    Orris 42.41%
    Floral 41.56%

     

    Flavor
    Woody 77.05%
    Sweet 69.53%
    Floral 67.46%
    Tropical 43.78%
    Violet 42.74%
    Herbal 41.52%
    Wood 38.46%
    Balsam 36.34%
    Citrus 34.66%
    Flower 31.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    9.98 (weak base)

    Molecular weight
    208.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    266°C

    Flash point

    • 116.4 ˚C est.

  • Synonyms

    • alpha-Methylionol
    • BRN 2255371
    • .alpha.-Methylionol
    • 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol
    • AI3-36073
    • 3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
    • 3-Buten-2-ol, 3-methyl-4-[2,6,6-trimethyl-2-cyclohexen-1-yl]-
    • DTXSID60867873
    • RefChem:277847
    • DTXCID60816023
    • LDDHQAGSKKNKSB-PKNBQFBNSA-N
    • Isomethyl-alpha-ionol
    • 70172-00-8
    • Isomethyl-.alpha.-ionol
    • SCHEMBL10558878
    • NS00012645
    • (3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol #
    • 70172-00-8

  • Applications

    3-Buten-2-ol, 3-methyl-4-[2,6,6-trimethyl-2-cyclohexen-1-yl]- (CAS 70172-00-8) is a terpenoid-like allylic alcohol commonly used as a fragrance ingredient and fragrance intermediate, with the bulky terpenoid moiety contributing to its scent profile and potential as a fixative. In industry, it may be employed in perfumery and cosmetics/personal care formulations, in flavor/aroma applications where it can contribute to aroma notes, and as a chemical building block for synthesis of additional aroma compounds. It can also function as a fragrance additive in household products and coatings/inks, and may be encountered in industrial formulations as an intermediate for further chemical modifications, all subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 312.43
    methanol 145.74
    isopropanol 373.33
    water 0.28
    ethyl acetate 381.16
    n-propanol 317.74
    acetone 402.99
    n-butanol 338.43
    acetonitrile 247.27
    DMF 356.19
    toluene 307.95
    isobutanol 276.33
    1,4-dioxane 707.68
    methyl acetate 342.2
    THF 1238.94
    2-butanone 476.22
    n-pentanol 186.98
    sec-butanol 310.51
    n-hexane 64.04
    ethylene glycol 25.21
    NMP 291.59
    cyclohexane 118.99
    DMSO 212.27
    n-butyl acetate 414.73
    n-octanol 202.8
    chloroform 743.82
    n-propyl acetate 205.84
    acetic acid 119.07
    dichloromethane 563.89
    cyclohexanone 513.62
    propylene glycol 88.75
    isopropyl acetate 269.14
    DMAc 333.55
    2-ethoxyethanol 183.86
    isopentanol 322.85
    n-heptane 82.15
    ethyl formate 184.74
    1,2-dichloroethane 325.57
    n-hexanol 415.46
    2-methoxyethanol 317.94
    isobutyl acetate 178.2
    tetrachloromethane 144.31
    n-pentyl acetate 225.63
    transcutol 774.65
    n-heptanol 210.35
    ethylbenzene 166.35
    MIBK 253.81
    2-propoxyethanol 409.2
    tert-butanol 526.28
    MTBE 564.54
    2-butoxyethanol 258.75
    propionic acid 146.73
    o-xylene 190.79
    formic acid 22.72
    diethyl ether 440.34
    m-xylene 235.91
    p-xylene 211.03
    chlorobenzene 258.13
    dimethyl carbonate 102.92
    n-octane 32.92
    formamide 46.1
    cyclopentanone 637.56
    2-pentanone 381.55
    anisole 270.39
    cyclopentyl methyl ether 460.58
    gamma-butyrolactone 500.02
    1-methoxy-2-propanol 350.95
    pyridine 415.52
    3-pentanone 260.92
    furfural 330.5
    n-dodecane 25.37
    diethylene glycol 179.59
    diisopropyl ether 171.41
    tert-amyl alcohol 366.47
    acetylacetone 323.42
    n-hexadecane 29.42
    acetophenone 210.79
    methyl propionate 257.31
    isopentyl acetate 382.23
    trichloroethylene 572.87
    n-nonanol 175.21
    cyclohexanol 279.27
    benzyl alcohol 176.37
    2-ethylhexanol 257.17
    isooctanol 171.78
    dipropyl ether 323.21
    1,2-dichlorobenzene 216.73
    ethyl lactate 97.0
    propylene carbonate 296.45
    n-methylformamide 117.4
    2-pentanol 262.09
    n-pentane 75.08
    1-propoxy-2-propanol 393.05
    1-methoxy-2-propyl acetate 349.84
    2-(2-methoxypropoxy) propanol 254.12
    mesitylene 155.95
    ε-caprolactone 397.96
    p-cymene 154.87
    epichlorohydrin 564.26
    1,1,1-trichloroethane 425.72
    2-aminoethanol 86.8
    morpholine-4-carbaldehyde 382.85
    sulfolane 390.41
    2,2,4-trimethylpentane 48.02
    2-methyltetrahydrofuran 799.33
    n-hexyl acetate 335.47
    isooctane 44.7
    2-(2-butoxyethoxy)ethanol 335.15
    sec-butyl acetate 177.06
    tert-butyl acetate 321.0
    decalin 58.88
    glycerin 86.65
    diglyme 491.32
    acrylic acid 93.1
    isopropyl myristate 158.98
    n-butyric acid 273.75
    acetyl acetate 193.01
    di(2-ethylhexyl) phthalate 138.43
    ethyl propionate 186.76
    nitromethane 209.42
    1,2-diethoxyethane 368.69
    benzonitrile 225.05
    trioctyl phosphate 113.24
    1-bromopropane 347.83
    gamma-valerolactone 612.22
    n-decanol 134.75
    triethyl phosphate 113.78
    4-methyl-2-pentanol 182.77
    propionitrile 273.08
    vinylene carbonate 245.02
    1,1,2-trichlorotrifluoroethane 244.37
    DMS 193.82
    cumene 127.86
    2-octanol 148.13
    2-hexanone 232.89
    octyl acetate 189.18
    limonene 210.27
    1,2-dimethoxyethane 380.38
    ethyl orthosilicate 120.07
    tributyl phosphate 120.96
    diacetone alcohol 304.26
    N,N-dimethylaniline 187.18
    acrylonitrile 218.72
    aniline 263.69
    1,3-propanediol 166.38
    bromobenzene 306.14
    dibromomethane 436.54
    1,1,2,2-tetrachloroethane 463.26
    2-methyl-cyclohexyl acetate 238.19
    tetrabutyl urea 144.42
    diisobutyl methanol 169.77
    2-phenylethanol 247.63
    styrene 177.44
    dioctyl adipate 180.77
    dimethyl sulfate 124.0
    ethyl butyrate 262.91
    methyl lactate 109.29
    butyl lactate 177.33
    diethyl carbonate 156.65
    propanediol butyl ether 246.89
    triethyl orthoformate 185.23
    p-tert-butyltoluene 169.24
    methyl 4-tert-butylbenzoate 249.58
    morpholine 718.15
    tert-butylamine 405.98
    n-dodecanol 106.78
    dimethoxymethane 316.48
    ethylene carbonate 215.21
    cyrene 206.4
    2-ethoxyethyl acetate 273.39
    2-ethylhexyl acetate 310.12
    1,2,4-trichlorobenzene 257.67
    4-methylpyridine 440.49
    dibutyl ether 239.07
    2,6-dimethyl-4-heptanol 169.77
    DEF 280.0
    dimethyl isosorbide 419.38
    tetrachloroethylene 261.32
    eugenol 201.45
    triacetin 247.33
    span 80 266.45
    1,4-butanediol 53.2
    1,1-dichloroethane 447.96
    2-methyl-1-pentanol 187.44
    methyl formate 99.08
    2-methyl-1-butanol 272.05
    n-decane 46.51
    butyronitrile 349.58
    3,7-dimethyl-1-octanol 206.62
    1-chlorooctane 146.07
    1-chlorotetradecane 63.46
    n-nonane 44.49
    undecane 33.09
    tert-butylcyclohexane 63.92
    cyclooctane 49.67
    cyclopentanol 288.98
    tetrahydropyran 831.51
    tert-amyl methyl ether 326.06
    2,5,8-trioxanonane 343.83
    1-hexene 197.02
    2-isopropoxyethanol 174.01
    2,2,2-trifluoroethanol 41.31
    methyl butyrate 223.52

    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