3,4-Dimethyl-1-penten-3-ol

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  • Identifiers

    CAS number
    40076-53-7

    Molecular formula
    C7H14O

    SMILES
    CC(C)C(C)(C=C)O

    Safety labels

  • Odor profile

    Fragrance
    Herbal 53.95%
    Fruity 50.15%
    Fresh 45.87%
    Sweet 43.47%
    Green 42.78%
    Floral 42.34%
    Citrus 41.36%
    Woody 41.08%
    Mint 37.2%
    Camphoreous 36.64%

     

    Flavor
    Green 43.81%
    Fruity 39.56%
    Tropical 35.05%
    Herbal 31.91%
    Sweet 30.61%
    Herb 29.94%
    Woody 29.78%
    Floral 28.24%
    Citrus 28.13%
    Oily 25.8%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    9.75 (weak base)

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    132°C

    Flash point

    • 36.79 ˚C est.

  • Synonyms

    • 3,4-Dimethylpent-1-en-3-ol
    • 40076-53-7
    • 3,4-Dimethyl-1-penten-3-ol
    • DTXSID40960533
    • RefChem:1065789
    • DTXCID401388384
    • 254-785-1
    • EINECS 254-785-1
    • SCHEMBL8915277
    • PGFSFOKKOCLHFQ-UHFFFAOYSA-N
    • AKOS014312249
    • NS00057398
    • 40076-53-7

  • Applications

    3,4-Dimethyl-1-penten-3-ol (CAS 40076-53-7) may be used as an intermediate in the synthesis of fragrance and flavor compounds, serving as a building block for cosmetic and personal care formulations that rely on specific aroma profiles; it can also function as a precursor for specialty chemicals in the plastics and polymer sector, enabling downstream synthesis of polymeric materials and elastomers. Its allylic alcohol functionality allows transformations into derivatives for coatings, inks, and adhesive formulations. Depending on local regulations and formulation constraints, it may be used as a starting material for other industrial applications in organic synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 453.55
    methanol 524.9
    isopropanol 362.23
    water 4.87
    ethyl acetate 218.48
    n-propanol 368.47
    acetone 149.13
    n-butanol 394.96
    acetonitrile 158.22
    DMF 167.72
    toluene 86.35
    isobutanol 274.54
    1,4-dioxane 438.44
    methyl acetate 190.34
    THF 626.62
    2-butanone 209.41
    n-pentanol 284.27
    sec-butanol 363.12
    n-hexane 153.01
    ethylene glycol 71.17
    NMP 213.68
    cyclohexane 99.44
    DMSO 149.92
    n-butyl acetate 251.94
    n-octanol 220.01
    chloroform 414.11
    n-propyl acetate 144.61
    acetic acid 187.5
    dichloromethane 283.96
    cyclohexanone 271.98
    propylene glycol 116.12
    isopropyl acetate 156.43
    DMAc 200.93
    2-ethoxyethanol 275.57
    isopentanol 337.46
    n-heptane 122.05
    ethyl formate 136.88
    1,2-dichloroethane 164.87
    n-hexanol 456.88
    2-methoxyethanol 373.11
    isobutyl acetate 105.22
    tetrachloromethane 151.63
    n-pentyl acetate 176.19
    transcutol 708.15
    n-heptanol 240.76
    ethylbenzene 77.67
    MIBK 146.37
    2-propoxyethanol 435.56
    tert-butanol 470.88
    MTBE 396.83
    2-butoxyethanol 275.29
    propionic acid 192.43
    o-xylene 89.39
    formic acid 91.2
    diethyl ether 318.53
    m-xylene 82.63
    p-xylene 107.14
    chlorobenzene 109.28
    dimethyl carbonate 42.82
    n-octane 49.49
    formamide 104.42
    cyclopentanone 273.03
    2-pentanone 191.43
    anisole 148.06
    cyclopentyl methyl ether 265.63
    gamma-butyrolactone 263.61
    1-methoxy-2-propanol 291.28
    pyridine 176.54
    3-pentanone 144.55
    furfural 223.4
    n-dodecane 31.23
    diethylene glycol 251.5
    diisopropyl ether 148.55
    tert-amyl alcohol 455.12
    acetylacetone 136.15
    n-hexadecane 32.97
    acetophenone 115.91
    methyl propionate 138.97
    isopentyl acetate 225.59
    trichloroethylene 254.86
    n-nonanol 195.39
    cyclohexanol 257.84
    benzyl alcohol 118.99
    2-ethylhexanol 282.64
    isooctanol 195.07
    dipropyl ether 261.47
    1,2-dichlorobenzene 115.89
    ethyl lactate 80.58
    propylene carbonate 171.45
    n-methylformamide 128.09
    2-pentanol 300.31
    n-pentane 120.8
    1-propoxy-2-propanol 323.03
    1-methoxy-2-propyl acetate 185.9
    2-(2-methoxypropoxy) propanol 226.7
    mesitylene 68.87
    ε-caprolactone 263.01
    p-cymene 87.31
    epichlorohydrin 272.89
    1,1,1-trichloroethane 234.66
    2-aminoethanol 190.68
    morpholine-4-carbaldehyde 278.88
    sulfolane 232.43
    2,2,4-trimethylpentane 75.02
    2-methyltetrahydrofuran 458.64
    n-hexyl acetate 243.24
    isooctane 59.88
    2-(2-butoxyethoxy)ethanol 311.07
    sec-butyl acetate 125.64
    tert-butyl acetate 195.39
    decalin 62.24
    glycerin 136.56
    diglyme 424.58
    acrylic acid 125.37
    isopropyl myristate 106.41
    n-butyric acid 291.07
    acetyl acetate 106.69
    di(2-ethylhexyl) phthalate 91.43
    ethyl propionate 128.17
    nitromethane 165.82
    1,2-diethoxyethane 307.77
    benzonitrile 122.33
    trioctyl phosphate 78.67
    1-bromopropane 198.7
    gamma-valerolactone 321.01
    n-decanol 144.18
    triethyl phosphate 89.27
    4-methyl-2-pentanol 197.36
    propionitrile 190.38
    vinylene carbonate 135.47
    1,1,2-trichlorotrifluoroethane 186.51
    DMS 108.39
    cumene 79.05
    2-octanol 169.96
    2-hexanone 177.67
    octyl acetate 126.65
    limonene 130.96
    1,2-dimethoxyethane 359.36
    ethyl orthosilicate 105.3
    tributyl phosphate 88.95
    diacetone alcohol 211.81
    N,N-dimethylaniline 117.7
    acrylonitrile 148.95
    aniline 130.15
    1,3-propanediol 242.73
    bromobenzene 107.48
    dibromomethane 231.3
    1,1,2,2-tetrachloroethane 248.29
    2-methyl-cyclohexyl acetate 163.72
    tetrabutyl urea 93.16
    diisobutyl methanol 156.26
    2-phenylethanol 173.04
    styrene 76.97
    dioctyl adipate 119.03
    dimethyl sulfate 62.0
    ethyl butyrate 186.2
    methyl lactate 82.82
    butyl lactate 135.77
    diethyl carbonate 111.46
    propanediol butyl ether 212.19
    triethyl orthoformate 158.95
    p-tert-butyltoluene 93.53
    methyl 4-tert-butylbenzoate 152.82
    morpholine 461.01
    tert-butylamine 379.17
    n-dodecanol 110.22
    dimethoxymethane 166.32
    ethylene carbonate 125.58
    cyrene 145.38
    2-ethoxyethyl acetate 184.47
    2-ethylhexyl acetate 196.72
    1,2,4-trichlorobenzene 133.83
    4-methylpyridine 181.68
    dibutyl ether 203.05
    2,6-dimethyl-4-heptanol 156.26
    DEF 180.58
    dimethyl isosorbide 301.55
    tetrachloroethylene 201.92
    eugenol 147.13
    triacetin 150.73
    span 80 225.24
    1,4-butanediol 113.52
    1,1-dichloroethane 222.14
    2-methyl-1-pentanol 281.83
    methyl formate 78.64
    2-methyl-1-butanol 319.77
    n-decane 56.06
    butyronitrile 219.33
    3,7-dimethyl-1-octanol 206.63
    1-chlorooctane 129.6
    1-chlorotetradecane 57.03
    n-nonane 57.07
    undecane 39.87
    tert-butylcyclohexane 80.43
    cyclooctane 49.04
    cyclopentanol 260.46
    tetrahydropyran 413.96
    tert-amyl methyl ether 308.34
    2,5,8-trioxanonane 301.86
    1-hexene 228.07
    2-isopropoxyethanol 220.72
    2,2,2-trifluoroethanol 76.97
    methyl butyrate 162.36

    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