Benzenepropanol, alpha-(1-methylethyl)-

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  • Identifiers

    CAS number
    68426-07-3

    Molecular formula
    C12H18O

    SMILES
    CC(C)C(CCC1=CC=CC=C1)O

  • Odor profile

    Fragrance
    Floral 86.24%
    Sweet 66.32%
    Fruity 54.33%
    Rose 51.54%
    Green 47.94%
    Balsamic 45.7%
    Spicy 36.32%
    Herbal 34.13%
    Honey 33.56%
    Lily 32.58%

     

    Flavor
    Floral 59.53%
    Green 56.14%
    Sweet 53.79%
    Fresh 37.71%
    Herbal 35.35%
    Earthy 32.6%
    Mild 32.51%
    Spicy 30.28%
    Tropical 28.0%
    Hyacinth 27.82%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.48 (weak base)

    Molecular weight
    178.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    254°C

    Flash point

    • 115.42 ˚C est.

  • Synonyms

    • 4-Methyl-1-phenylpentan-3-ol
    • 68426-07-3
    • EINECS 270-387-0
    • 4-Methyl-1-phenyl-3-pentanol
    • Benzenepropanol, .alpha.-(1-methylethyl)-
    • Benzenepropanol, alpha-(1-methylethyl)-
    • DTXSID90887387
    • SCHEMBL108917
    • 2-methyl-5-phenyl-3-pentanol
    • XMYCBALIUJOUKD-UHFFFAOYSA-N
    • DTXCID301026682
    • TCA42607
    • AKOS010015591
    • CS-0257101
    • NS00063665
    • EN300-66075
    • G45088
    • Z513750674

  • Applications

    Chemical name: Benzenepropanol, alpha-(1-methylethyl)-; CAS 68426-07-3. Alpha-(1-methylethyl)benzenepropanol is primarily used as a fragrance intermediate and odorant/fixative in perfumery; it is commonly considered a building block in fragrance chemistry and may be used in cosmetics and personal care formulations as a fragrance ingredient; it also appears in household products as a fragrance component and processing aid; in industrial manufacturing, it serves as an intermediate for synthesizing other aroma-related compounds and as a precursor in polymer, plastics, coatings, and adhesive formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1779.36
    methanol 1581.73
    isopropanol 1082.99
    water 0.44
    ethyl acetate 3232.97
    n-propanol 1217.57
    acetone 802.35
    n-butanol 1294.3
    acetonitrile 1500.76
    DMF 439.28
    toluene 473.44
    isobutanol 647.65
    1,4-dioxane 2818.64
    methyl acetate 1417.86
    THF 1656.22
    2-butanone 1102.51
    n-pentanol 788.56
    sec-butanol 770.18
    n-hexane 228.69
    ethylene glycol 106.28
    NMP 162.32
    cyclohexane 219.83
    DMSO 533.4
    n-butyl acetate 1823.79
    n-octanol 227.74
    chloroform 2081.26
    n-propyl acetate 1210.62
    acetic acid 632.35
    dichloromethane 1796.32
    cyclohexanone 863.24
    propylene glycol 197.88
    isopropyl acetate 1404.89
    DMAc 461.24
    2-ethoxyethanol 1138.06
    isopentanol 993.78
    n-heptane 145.04
    ethyl formate 861.55
    1,2-dichloroethane 1368.95
    n-hexanol 1061.38
    2-methoxyethanol 1533.08
    isobutyl acetate 623.4
    tetrachloromethane 262.93
    n-pentyl acetate 420.63
    transcutol 4225.49
    n-heptanol 299.53
    ethylbenzene 261.39
    MIBK 610.49
    2-propoxyethanol 1462.39
    tert-butanol 1268.38
    MTBE 1873.77
    2-butoxyethanol 607.18
    propionic acid 588.59
    o-xylene 217.51
    formic acid 162.02
    diethyl ether 3096.78
    m-xylene 271.6
    p-xylene 262.88
    chlorobenzene 464.39
    dimethyl carbonate 226.76
    n-octane 40.29
    formamide 304.11
    cyclopentanone 545.41
    2-pentanone 1150.53
    anisole 579.73
    cyclopentyl methyl ether 726.34
    gamma-butyrolactone 676.19
    1-methoxy-2-propanol 1028.47
    pyridine 1233.15
    3-pentanone 767.06
    furfural 653.95
    n-dodecane 22.78
    diethylene glycol 661.15
    diisopropyl ether 644.47
    tert-amyl alcohol 809.0
    acetylacetone 850.93
    n-hexadecane 26.05
    acetophenone 369.03
    methyl propionate 1123.04
    isopentyl acetate 1270.13
    trichloroethylene 1807.07
    n-nonanol 205.02
    cyclohexanol 508.0
    benzyl alcohol 342.78
    2-ethylhexanol 643.75
    isooctanol 243.42
    dipropyl ether 1374.82
    1,2-dichlorobenzene 349.67
    ethyl lactate 264.31
    propylene carbonate 541.33
    n-methylformamide 395.24
    2-pentanol 827.69
    n-pentane 172.94
    1-propoxy-2-propanol 1097.21
    1-methoxy-2-propyl acetate 1128.54
    2-(2-methoxypropoxy) propanol 436.41
    mesitylene 167.13
    ε-caprolactone 836.01
    p-cymene 166.18
    epichlorohydrin 1323.4
    1,1,1-trichloroethane 926.41
    2-aminoethanol 371.62
    morpholine-4-carbaldehyde 714.11
    sulfolane 404.71
    2,2,4-trimethylpentane 68.05
    2-methyltetrahydrofuran 1152.76
    n-hexyl acetate 493.24
    isooctane 71.76
    2-(2-butoxyethoxy)ethanol 783.49
    sec-butyl acetate 783.42
    tert-butyl acetate 1016.45
    decalin 89.1
    glycerin 228.61
    diglyme 1602.79
    acrylic acid 314.09
    isopropyl myristate 194.73
    n-butyric acid 1366.06
    acetyl acetate 879.78
    di(2-ethylhexyl) phthalate 140.27
    ethyl propionate 919.35
    nitromethane 971.42
    1,2-diethoxyethane 2162.77
    benzonitrile 437.72
    trioctyl phosphate 102.58
    1-bromopropane 994.65
    gamma-valerolactone 1047.91
    n-decanol 147.8
    triethyl phosphate 239.89
    4-methyl-2-pentanol 436.77
    propionitrile 1124.51
    vinylene carbonate 499.09
    1,1,2-trichlorotrifluoroethane 572.65
    DMS 348.62
    cumene 166.05
    2-octanol 158.5
    2-hexanone 800.81
    octyl acetate 216.89
    limonene 268.04
    1,2-dimethoxyethane 2218.98
    ethyl orthosilicate 285.29
    tributyl phosphate 158.54
    diacetone alcohol 675.95
    N,N-dimethylaniline 270.67
    acrylonitrile 847.27
    aniline 482.64
    1,3-propanediol 706.13
    bromobenzene 478.21
    dibromomethane 1283.64
    1,1,2,2-tetrachloroethane 1363.19
    2-methyl-cyclohexyl acetate 447.73
    tetrabutyl urea 161.18
    diisobutyl methanol 339.9
    2-phenylethanol 447.35
    styrene 337.54
    dioctyl adipate 242.41
    dimethyl sulfate 188.14
    ethyl butyrate 1240.29
    methyl lactate 228.68
    butyl lactate 281.97
    diethyl carbonate 668.94
    propanediol butyl ether 356.88
    triethyl orthoformate 659.53
    p-tert-butyltoluene 165.99
    methyl 4-tert-butylbenzoate 250.71
    morpholine 2802.27
    tert-butylamine 982.4
    n-dodecanol 114.14
    dimethoxymethane 948.37
    ethylene carbonate 534.29
    cyrene 241.6
    2-ethoxyethyl acetate 712.66
    2-ethylhexyl acetate 903.34
    1,2,4-trichlorobenzene 364.02
    4-methylpyridine 974.24
    dibutyl ether 660.88
    2,6-dimethyl-4-heptanol 339.9
    DEF 1016.06
    dimethyl isosorbide 633.98
    tetrachloroethylene 932.18
    eugenol 263.13
    triacetin 392.91
    span 80 351.82
    1,4-butanediol 223.15
    1,1-dichloroethane 1329.04
    2-methyl-1-pentanol 638.59
    methyl formate 254.84
    2-methyl-1-butanol 751.85
    n-decane 46.24
    butyronitrile 1356.28
    3,7-dimethyl-1-octanol 300.36
    1-chlorooctane 181.37
    1-chlorotetradecane 61.2
    n-nonane 46.88
    undecane 30.51
    tert-butylcyclohexane 95.25
    cyclooctane 73.69
    cyclopentanol 312.29
    tetrahydropyran 2286.83
    tert-amyl methyl ether 951.82
    2,5,8-trioxanonane 805.23
    1-hexene 785.19
    2-isopropoxyethanol 745.74
    2,2,2-trifluoroethanol 139.73
    methyl butyrate 1127.1

    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