Isobutyl phenylacetate

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  • Identifiers

    CAS number
    102-13-6

    Molecular formula
    C12H16O2

    SMILES
    CC(C)COC(=O)CC1=CC=CC=C1

  • Odor profile

    Sweet 90.89%
    Floral 85.82%
    Honey 82.13%
    Rose 75.72%
    Fruity 73.82%
    Balsamic 60.54%
    Cocoa 51.93%
    Chocolate 48.51%
    Powdery 47.58%
    Waxy 40.47%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.5 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 247.00 °C. @ 760.00 mm Hg

    Flash point est.
    112.66 ˚C

    Solubility expt.

    • 93 mg/L @ 20 °C (exp)
    • Insoluble in water, glyceryl, propylene glycol; soluble in oils
    • 1 mL in 2 mL 80% ethanol (in ethanol)

  • Synonyms

    • Isobutyl phenylacetate
    • 102-13-6
    • Isobutyl 2-phenylacetate
    • BENZENEACETIC ACID, 2-METHYLPROPYL ESTER
    • 2-Methylpropyl phenylacetate
    • Phenylacetic Acid Isobutyl Ester
    • Isobutyl phenylethanoate
    • 2-methylpropyl 2-phenylacetate
    • Phenylacetic acid, isobutyl ester
    • Isobutyl alpha-toluate
    • Acetic acid, phenyl-, isobutyl ester
    • Iphaneine
    • 2-Methylpropyl benzeneacetate
    • FEMA No. 2210
    • Isobutyl .alpha.-toluate
    • NSC 6602
    • CCRIS 7324
    • EINECS 203-007-9
    • UNII-2QK898564G
    • AI3-01969
    • Iso-Butyl Phenylacetate
    • NSC-6602
    • 2QK898564G
    • Phenylacetic acid, 2-methylpropyl ester
    • DTXSID6051512
    • Acetic acid, phenyl-, isobutyl ester (6CI,8CI)
    • ISOBUTYL PHENYLACETATE [FCC]
    • ISOBUTYL PHENYLACETATE [FHFI]
    • Eglantine
    • Phenysol
    • FEMA 2210
    • isobutylphenylacetat
    • MFCD00026482
    • SCHEMBL769363
    • 2-Methyl propyl phenyl acetate
    • DTXCID7030060
    • NSC6602
    • CHEBI:179899
    • AAA10213
    • AKOS015899655
    • phenylacetic acid 2-methylpropyl ester
    • DS-6363
    • Isobutyl phenylacetate, >=98%, FCC, FG
    • NS00012686
    • P0124
    • D91903
    • Q27255482
    • 203-007-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 663.2
    methanol 780.62
    isopropanol 475.31
    water 0.93
    ethyl acetate 449.36
    n-propanol 447.31
    acetone 845.84
    n-butanol 438.5
    acetonitrile 483.21
    DMF 1277.22
    toluene 149.32
    isobutanol 348.35
    1,4-dioxane 685.48
    methyl acetate 439.82
    THF 807.29
    2-butanone 535.0
    n-pentanol 338.38
    sec-butanol 354.51
    n-hexane 54.9
    ethylene glycol 164.97
    NMP 534.19
    cyclohexane 44.22
    DMSO 772.35
    n-butyl acetate 474.0
    n-octanol 181.67
    chloroform 1394.91
    n-propyl acetate 311.85
    acetic acid 595.08
    dichloromethane 1076.58
    cyclohexanone 603.81
    propylene glycol 245.75
    isopropyl acetate 315.67
    DMAc 930.0
    2-ethoxyethanol 445.5
    isopentanol 422.86
    n-heptane 24.09
    ethyl formate 311.41
    1,2-dichloroethane 794.11
    n-hexanol 422.82
    2-methoxyethanol 697.05
    isobutyl acetate 235.27
    tetrachloromethane 90.79
    n-pentyl acetate 193.58
    transcutol 1338.5
    n-heptanol 164.17
    ethylbenzene 149.58
    MIBK 328.27
    2-propoxyethanol 605.82
    tert-butanol 561.76
    MTBE 441.76
    2-butoxyethanol 314.51
    propionic acid 343.4
    o-xylene 117.92
    formic acid 173.5
    diethyl ether 377.34
    m-xylene 132.27
    p-xylene 192.2
    chlorobenzene 313.13
    dimethyl carbonate 186.57
    n-octane 15.07
    formamide 233.18
    cyclopentanone 659.93
    2-pentanone 465.38
    anisole 357.48
    cyclopentyl methyl ether 297.18
    gamma-butyrolactone 604.99
    1-methoxy-2-propanol 553.75
    pyridine 483.86
    3-pentanone 305.97
    furfural 603.03
    n-dodecane 15.66
    diethylene glycol 467.38
    diisopropyl ether 118.21
    tert-amyl alcohol 423.74
    acetylacetone 535.58
    n-hexadecane 17.43
    acetophenone 315.75
    methyl propionate 319.82
    isopentyl acetate 425.04
    trichloroethylene 1375.26
    n-nonanol 152.88
    cyclohexanol 268.94
    benzyl alcohol 271.07
    2-ethylhexanol 236.42
    isooctanol 140.89
    dipropyl ether 207.51
    1,2-dichlorobenzene 336.79
    ethyl lactate 189.02
    propylene carbonate 416.31
    n-methylformamide 405.66
    2-pentanol 291.2
    n-pentane 28.07
    1-propoxy-2-propanol 442.63
    1-methoxy-2-propyl acetate 402.21
    2-(2-methoxypropoxy) propanol 344.49
    mesitylene 88.5
    ε-caprolactone 467.45
    p-cymene 91.7
    epichlorohydrin 852.12
    1,1,1-trichloroethane 555.54
    2-aminoethanol 307.41
    morpholine-4-carbaldehyde 634.66
    sulfolane 627.28
    2,2,4-trimethylpentane 24.59
    2-methyltetrahydrofuran 473.26
    n-hexyl acetate 310.45
    isooctane 21.78
    2-(2-butoxyethoxy)ethanol 452.89
    sec-butyl acetate 235.61
    tert-butyl acetate 344.67
    decalin 41.94
    glycerin 280.24
    diglyme 757.26
    acrylic acid 323.25
    isopropyl myristate 129.79
    n-butyric acid 509.94
    acetyl acetate 307.63
    di(2-ethylhexyl) phthalate 140.42
    ethyl propionate 264.09
    nitromethane 788.71
    1,2-diethoxyethane 412.67
    benzonitrile 331.75
    trioctyl phosphate 93.57
    1-bromopropane 392.85
    gamma-valerolactone 757.08
    n-decanol 116.31
    triethyl phosphate 128.57
    4-methyl-2-pentanol 198.75
    propionitrile 370.14
    vinylene carbonate 404.88
    1,1,2-trichlorotrifluoroethane 607.11
    DMS 273.5
    cumene 110.9
    2-octanol 110.77
    2-hexanone 362.82
    octyl acetate 163.26
    limonene 128.38
    1,2-dimethoxyethane 758.92
    ethyl orthosilicate 125.03
    tributyl phosphate 125.5
    diacetone alcohol 413.27
    N,N-dimethylaniline 233.19
    acrylonitrile 454.04
    aniline 221.85
    1,3-propanediol 405.65
    bromobenzene 314.99
    dibromomethane 689.71
    1,1,2,2-tetrachloroethane 1267.39
    2-methyl-cyclohexyl acetate 222.32
    tetrabutyl urea 160.07
    diisobutyl methanol 131.8
    2-phenylethanol 293.35
    styrene 192.22
    dioctyl adipate 194.09
    dimethyl sulfate 270.42
    ethyl butyrate 276.55
    methyl lactate 231.82
    butyl lactate 200.28
    diethyl carbonate 201.87
    propanediol butyl ether 339.56
    triethyl orthoformate 183.25
    p-tert-butyltoluene 90.3
    methyl 4-tert-butylbenzoate 250.36
    morpholine 760.81
    tert-butylamine 315.6
    n-dodecanol 91.91
    dimethoxymethane 497.08
    ethylene carbonate 323.78
    cyrene 246.48
    2-ethoxyethyl acetate 283.87
    2-ethylhexyl acetate 300.4
    1,2,4-trichlorobenzene 369.74
    4-methylpyridine 488.58
    dibutyl ether 195.13
    2,6-dimethyl-4-heptanol 131.8
    DEF 476.73
    dimethyl isosorbide 430.94
    tetrachloroethylene 649.65
    eugenol 284.23
    triacetin 296.71
    span 80 275.04
    1,4-butanediol 197.65
    1,1-dichloroethane 744.33
    2-methyl-1-pentanol 326.07
    methyl formate 336.49
    2-methyl-1-butanol 333.76
    n-decane 23.78
    butyronitrile 425.9
    3,7-dimethyl-1-octanol 197.88
    1-chlorooctane 116.25
    1-chlorotetradecane 51.77
    n-nonane 23.08
    undecane 18.57
    tert-butylcyclohexane 43.82
    cyclooctane 14.62
    cyclopentanol 265.05
    tetrahydropyran 550.43
    tert-amyl methyl ether 298.22
    2,5,8-trioxanonane 521.54
    1-hexene 242.19
    2-isopropoxyethanol 337.61
    2,2,2-trifluoroethanol 173.69
    methyl butyrate 381.06

    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