Benzene, [2-[(3-methyl-2-buten-1-yl)oxy]ethyl]-

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  • Identifiers

    CAS number
    50638-95-4

    Molecular formula
    C13H18O

    SMILES
    CC(=CCOCCC1=CC=CC=C1)C

    Safety labels

  • Odor profile

    Fragrance
    Green 87.72%
    Floral 79.63%
    Rose 57.43%
    Hyacinth 49.84%
    Sweet 49.31%
    Fruity 44.24%
    Herbal 44.1%
    Leafy 43.89%
    Fresh 40.51%
    Metallic 35.8%

     

    Flavor
    Green 76.72%
    Floral 63.24%
    Rose 58.76%
    Bitter 44.79%
    Hyacinth 41.43%
    Sweet 39.21%
    Fruity 37.74%
    Fresh 36.41%
    Balsam 35.94%
    Honey 33.47%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.72 (neutral)

    Molecular weight
    190.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    260°C

    Flash point

    • 100.31 ˚C est.

  • Synonyms

    • EINECS 256-673-8
    • Benzene, [2-[(3-methyl-2-butenyl)oxy]ethyl]-
    • DTXSID6068565
    • Benzene, (2-((3-methyl-2-butenyl)oxy)ethyl)-
    • Benzene, (2-((3-methyl-2-buten-1-yl)oxy)ethyl)-
    • Benzene, [2-[(3-methyl-2-buten-1-yl)oxy]ethyl]-
    • RefChem:562097
    • DTXCID6040878
    • 50638-95-4
    • (2-((3-Methyl-2-butenyl)oxy)ethyl)benzene
    • 3-methyl-2-butenyl 2-phenylethyl ether
    • 2-methyl-7-phenyl-5-oxahept-2-ene
    • phenethyl prenyl ether
    • 2GA2GG4HCN
    • {2-[(3-methylbut-2-en-1-yl)oxy]ethyl}benzene
    • SCHEMBL2421568
    • WNXBRCWBIGPREJ-UHFFFAOYSA-N
    • DB-258441
    • NS00012717
    • [2-[(3-Methyl-2-butenyl)oxy]ethyl ]benzene
    • [2-[(3-Methyl-2-buten-1-yl)oxy]ethyl]benzene
    • 50638-95-4

  • Applications

    Benzene, [2-[(3-methyl-2-buten-1-yl)oxy]ethyl]- (CAS 50638-95-4) is commonly used as a fragrance ingredient and odorant in perfumery, where it can function as a fixative or aroma component; it may also be employed in cosmetics and personal care formulations to impart a distinctive scent; in household products such as cleaners and air fresheners it can contribute fragrance profiles; in industrial manufacturing it is sometimes evaluated as an intermediate for the synthesis of aroma compounds or specialty polymers; in coatings and inks it may serve as a fragrance additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 376.05
    methanol 167.32
    isopropanol 340.77
    water 0.17
    ethyl acetate 622.47
    n-propanol 367.83
    acetone 348.35
    n-butanol 380.07
    acetonitrile 344.13
    DMF 162.54
    toluene 333.2
    isobutanol 255.79
    1,4-dioxane 1231.19
    methyl acetate 404.19
    THF 859.24
    2-butanone 427.21
    n-pentanol 289.69
    sec-butanol 388.99
    n-hexane 225.05
    ethylene glycol 53.81
    NMP 130.13
    cyclohexane 391.62
    DMSO 393.08
    n-butyl acetate 467.5
    n-octanol 175.25
    chloroform 2083.68
    n-propyl acetate 335.0
    acetic acid 268.72
    dichloromethane 1532.25
    cyclohexanone 508.53
    propylene glycol 168.2
    isopropyl acetate 290.51
    DMAc 231.79
    2-ethoxyethanol 361.71
    isopentanol 278.99
    n-heptane 231.32
    ethyl formate 205.04
    1,2-dichloroethane 871.57
    n-hexanol 441.22
    2-methoxyethanol 370.92
    isobutyl acetate 233.45
    tetrachloromethane 222.68
    n-pentyl acetate 199.52
    transcutol 1689.42
    n-heptanol 154.41
    ethylbenzene 215.29
    MIBK 224.1
    2-propoxyethanol 496.3
    tert-butanol 403.68
    MTBE 452.16
    2-butoxyethanol 255.21
    propionic acid 219.42
    o-xylene 211.55
    formic acid 38.16
    diethyl ether 720.14
    m-xylene 209.12
    p-xylene 241.52
    chlorobenzene 340.36
    dimethyl carbonate 105.36
    n-octane 66.19
    formamide 60.15
    cyclopentanone 366.89
    2-pentanone 346.29
    anisole 351.72
    cyclopentyl methyl ether 422.41
    gamma-butyrolactone 366.37
    1-methoxy-2-propanol 363.32
    pyridine 635.01
    3-pentanone 329.38
    furfural 356.42
    n-dodecane 43.62
    diethylene glycol 277.1
    diisopropyl ether 213.94
    tert-amyl alcohol 343.81
    acetylacetone 332.5
    n-hexadecane 48.52
    acetophenone 270.96
    methyl propionate 320.82
    isopentyl acetate 368.73
    trichloroethylene 1262.13
    n-nonanol 168.08
    cyclohexanol 377.97
    benzyl alcohol 229.06
    2-ethylhexanol 294.32
    isooctanol 139.45
    dipropyl ether 601.73
    1,2-dichlorobenzene 313.4
    ethyl lactate 152.86
    propylene carbonate 270.66
    n-methylformamide 84.25
    2-pentanol 306.72
    n-pentane 167.52
    1-propoxy-2-propanol 453.34
    1-methoxy-2-propyl acetate 397.2
    2-(2-methoxypropoxy) propanol 334.09
    mesitylene 151.17
    ε-caprolactone 433.19
    p-cymene 157.02
    epichlorohydrin 680.62
    1,1,1-trichloroethane 803.15
    2-aminoethanol 140.04
    morpholine-4-carbaldehyde 340.92
    sulfolane 334.48
    2,2,4-trimethylpentane 62.34
    2-methyltetrahydrofuran 692.59
    n-hexyl acetate 298.88
    isooctane 55.21
    2-(2-butoxyethoxy)ethanol 476.12
    sec-butyl acetate 248.21
    tert-butyl acetate 297.44
    decalin 124.9
    glycerin 146.54
    diglyme 824.87
    acrylic acid 148.14
    isopropyl myristate 163.24
    n-butyric acid 369.23
    acetyl acetate 325.23
    di(2-ethylhexyl) phthalate 122.71
    ethyl propionate 303.84
    nitromethane 333.72
    1,2-diethoxyethane 673.99
    benzonitrile 266.84
    trioctyl phosphate 83.38
    1-bromopropane 684.38
    gamma-valerolactone 474.71
    n-decanol 134.2
    triethyl phosphate 164.34
    4-methyl-2-pentanol 157.09
    propionitrile 309.81
    vinylene carbonate 254.61
    1,1,2-trichlorotrifluoroethane 403.51
    DMS 243.34
    cumene 151.84
    2-octanol 112.65
    2-hexanone 306.37
    octyl acetate 189.36
    limonene 238.76
    1,2-dimethoxyethane 637.58
    ethyl orthosilicate 174.71
    tributyl phosphate 115.85
    diacetone alcohol 267.28
    N,N-dimethylaniline 220.82
    acrylonitrile 262.98
    aniline 270.39
    1,3-propanediol 204.28
    bromobenzene 406.55
    dibromomethane 1154.81
    1,1,2,2-tetrachloroethane 1204.69
    2-methyl-cyclohexyl acetate 274.55
    tetrabutyl urea 150.14
    diisobutyl methanol 189.18
    2-phenylethanol 249.55
    styrene 252.93
    dioctyl adipate 217.75
    dimethyl sulfate 124.51
    ethyl butyrate 390.01
    methyl lactate 133.26
    butyl lactate 160.87
    diethyl carbonate 263.15
    propanediol butyl ether 224.96
    triethyl orthoformate 288.29
    p-tert-butyltoluene 151.77
    methyl 4-tert-butylbenzoate 232.87
    morpholine 1095.58
    tert-butylamine 319.28
    n-dodecanol 118.33
    dimethoxymethane 270.6
    ethylene carbonate 243.02
    cyrene 191.96
    2-ethoxyethyl acetate 306.26
    2-ethylhexyl acetate 308.33
    1,2,4-trichlorobenzene 335.41
    4-methylpyridine 432.1
    dibutyl ether 392.1
    2,6-dimethyl-4-heptanol 189.18
    DEF 283.34
    dimethyl isosorbide 449.29
    tetrachloroethylene 647.59
    eugenol 213.67
    triacetin 318.11
    span 80 286.95
    1,4-butanediol 103.54
    1,1-dichloroethane 850.86
    2-methyl-1-pentanol 246.77
    methyl formate 75.67
    2-methyl-1-butanol 271.42
    n-decane 72.51
    butyronitrile 338.39
    3,7-dimethyl-1-octanol 206.0
    1-chlorooctane 194.09
    1-chlorotetradecane 89.62
    n-nonane 80.88
    undecane 52.9
    tert-butylcyclohexane 105.94
    cyclooctane 134.76
    cyclopentanol 239.54
    tetrahydropyran 1231.71
    tert-amyl methyl ether 321.42
    2,5,8-trioxanonane 588.71
    1-hexene 443.32
    2-isopropoxyethanol 305.24
    2,2,2-trifluoroethanol 71.96
    methyl butyrate 346.44

    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