Benzenemethanol, alpha-(2-methylpropyl)-, 1-acetate

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  • Identifiers

    CAS number
    68141-21-9

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fragrance
    Floral 76.02%
    Fruity 75.73%
    Sweet 69.18%
    Herbal 61.19%
    Green 57.47%
    Balsamic 55.17%
    Fresh 43.88%
    Jasmin 34.21%
    Rose 34.21%
    Woody 33.54%

     

    Flavor
    Sweet 70.94%
    Floral 59.87%
    Fruity 57.24%
    Green 55.99%
    Herbal 52.84%
    Tropical 42.69%
    Bitter 40.04%
    Fresh 35.81%
    Rose 35.22%
    Woody 32.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.87 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    253°C

    Flash point

    • 112.92 ˚C est.

  • Synonyms

    • alpha-Isobutylbenzyl acetate
    • 68141-21-9
    • Isobutyl phenyl carbinol, acetate
    • EINECS 268-843-9
    • DTXSID70867501
    • Benzenemethanol, alpha-(2-methylpropyl)-, acetate
    • Benzenemethanol, alpha-(2-methylpropyl)-, 1-acetate
    • Benzenemethanol, .alpha.-(2-methylpropyl)-, 1-acetate
    • SCHEMBL765398
    • Benzenemethanol, .alpha.-(2-methylpropyl)-, acetate
    • DTXCID70815683
    • PJHMVQZEQHALNW-UHFFFAOYSA-N
    • NS00059967

  • Applications

    Benzenemethanol, alpha-(2-methylpropyl)-, 1-acetate (CAS 68141-21-9) is primarily used as a fragrance ingredient and fixative in perfumery; it is employed in cosmetics and personal care products to impart a distinctive aroma; it is also used in household products such as cleaners and air fresheners as a fragrance addition; it serves as an intermediate in industrial manufacturing for the synthesis of aroma chemicals and related esters; and it may be considered a fragrance ingredient in related industrial formulations, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 967.13
    methanol 1102.34
    isopropanol 779.73
    water 1.24
    ethyl acetate 397.06
    n-propanol 756.3
    acetone 801.3
    n-butanol 678.32
    acetonitrile 497.8
    DMF 1198.63
    toluene 279.39
    isobutanol 607.23
    1,4-dioxane 1030.81
    methyl acetate 433.09
    THF 1229.66
    2-butanone 551.01
    n-pentanol 491.68
    sec-butanol 613.44
    n-hexane 98.38
    ethylene glycol 200.66
    NMP 841.48
    cyclohexane 151.74
    DMSO 975.18
    n-butyl acetate 444.69
    n-octanol 269.02
    chloroform 2186.37
    n-propyl acetate 280.61
    acetic acid 584.65
    dichloromethane 1520.37
    cyclohexanone 985.57
    propylene glycol 424.43
    isopropyl acetate 253.05
    DMAc 743.36
    2-ethoxyethanol 386.94
    isopentanol 519.47
    n-heptane 51.33
    ethyl formate 356.42
    1,2-dichloroethane 842.92
    n-hexanol 591.38
    2-methoxyethanol 666.29
    isobutyl acetate 221.65
    tetrachloromethane 180.45
    n-pentyl acetate 223.22
    transcutol 1001.01
    n-heptanol 229.06
    ethylbenzene 201.94
    MIBK 284.2
    2-propoxyethanol 590.0
    tert-butanol 725.32
    MTBE 432.26
    2-butoxyethanol 307.39
    propionic acid 513.16
    o-xylene 188.84
    formic acid 159.57
    diethyl ether 394.96
    m-xylene 203.09
    p-xylene 259.3
    chlorobenzene 446.6
    dimethyl carbonate 166.62
    n-octane 25.87
    formamide 211.33
    cyclopentanone 953.8
    2-pentanone 448.55
    anisole 350.99
    cyclopentyl methyl ether 449.81
    gamma-butyrolactone 935.18
    1-methoxy-2-propanol 538.29
    pyridine 754.85
    3-pentanone 309.0
    furfural 755.06
    n-dodecane 25.8
    diethylene glycol 421.19
    diisopropyl ether 117.99
    tert-amyl alcohol 548.84
    acetylacetone 437.89
    n-hexadecane 29.37
    acetophenone 322.93
    methyl propionate 318.49
    isopentyl acetate 383.04
    trichloroethylene 1560.48
    n-nonanol 218.79
    cyclohexanol 628.94
    benzyl alcohol 345.68
    2-ethylhexanol 296.08
    isooctanol 179.27
    dipropyl ether 248.66
    1,2-dichlorobenzene 394.09
    ethyl lactate 177.85
    propylene carbonate 617.58
    n-methylformamide 431.89
    2-pentanol 418.52
    n-pentane 69.51
    1-propoxy-2-propanol 413.47
    1-methoxy-2-propyl acetate 341.84
    2-(2-methoxypropoxy) propanol 320.59
    mesitylene 125.52
    ε-caprolactone 711.14
    p-cymene 125.27
    epichlorohydrin 983.19
    1,1,1-trichloroethane 669.71
    2-aminoethanol 420.02
    morpholine-4-carbaldehyde 728.89
    sulfolane 1007.78
    2,2,4-trimethylpentane 38.39
    2-methyltetrahydrofuran 781.23
    n-hexyl acetate 387.69
    isooctane 29.26
    2-(2-butoxyethoxy)ethanol 429.84
    sec-butyl acetate 193.66
    tert-butyl acetate 274.24
    decalin 66.25
    glycerin 366.24
    diglyme 636.97
    acrylic acid 422.68
    isopropyl myristate 160.45
    n-butyric acid 701.93
    acetyl acetate 261.94
    di(2-ethylhexyl) phthalate 178.69
    ethyl propionate 233.83
    nitromethane 689.49
    1,2-diethoxyethane 339.19
    benzonitrile 419.78
    trioctyl phosphate 132.29
    1-bromopropane 552.11
    gamma-valerolactone 1050.8
    n-decanol 166.58
    triethyl phosphate 144.2
    4-methyl-2-pentanol 214.94
    propionitrile 440.75
    vinylene carbonate 554.36
    1,1,2-trichlorotrifluoroethane 662.12
    DMS 275.29
    cumene 140.92
    2-octanol 163.3
    2-hexanone 365.56
    octyl acetate 209.52
    limonene 188.27
    1,2-dimethoxyethane 672.13
    ethyl orthosilicate 136.4
    tributyl phosphate 155.89
    diacetone alcohol 365.25
    N,N-dimethylaniline 241.61
    acrylonitrile 489.21
    aniline 391.39
    1,3-propanediol 473.02
    bromobenzene 462.59
    dibromomethane 1082.63
    1,1,2,2-tetrachloroethane 1422.7
    2-methyl-cyclohexyl acetate 266.93
    tetrabutyl urea 203.65
    diisobutyl methanol 147.96
    2-phenylethanol 350.63
    styrene 254.45
    dioctyl adipate 253.56
    dimethyl sulfate 259.09
    ethyl butyrate 273.5
    methyl lactate 230.17
    butyl lactate 235.62
    diethyl carbonate 199.82
    propanediol butyl ether 389.41
    triethyl orthoformate 189.75
    p-tert-butyltoluene 121.0
    methyl 4-tert-butylbenzoate 294.07
    morpholine 1148.01
    tert-butylamine 452.87
    n-dodecanol 132.97
    dimethoxymethane 468.28
    ethylene carbonate 480.24
    cyrene 315.19
    2-ethoxyethyl acetate 282.82
    2-ethylhexyl acetate 289.87
    1,2,4-trichlorobenzene 448.89
    4-methylpyridine 736.18
    dibutyl ether 241.29
    2,6-dimethyl-4-heptanol 147.96
    DEF 459.44
    dimethyl isosorbide 486.48
    tetrachloroethylene 785.85
    eugenol 290.05
    triacetin 318.31
    span 80 342.56
    1,4-butanediol 265.3
    1,1-dichloroethane 858.86
    2-methyl-1-pentanol 424.78
    methyl formate 351.04
    2-methyl-1-butanol 503.19
    n-decane 42.03
    butyronitrile 537.81
    3,7-dimethyl-1-octanol 227.16
    1-chlorooctane 175.47
    1-chlorotetradecane 73.65
    n-nonane 41.82
    undecane 31.7
    tert-butylcyclohexane 63.2
    cyclooctane 38.43
    cyclopentanol 631.61
    tetrahydropyran 990.41
    tert-amyl methyl ether 296.21
    2,5,8-trioxanonane 472.38
    1-hexene 330.42
    2-isopropoxyethanol 288.82
    2,2,2-trifluoroethanol 176.74
    methyl butyrate 361.56

    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