Benzyl isobutyrate

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  • Identifiers

    CAS number
    103-28-6

    Molecular formula
    C11H14O2

    SMILES
    CC(C)C(=O)OCC1=CC=CC=C1

    Retention indicies (RI)

    • Carbowax: 1771.0

  • Odor profile

    Fruity 97.9%
    Sweet 81.62%
    Floral 78.36%
    Tropical 68.75%
    Apricot 51.48%
    Pineapple 51.46%
    Berry 51.43%
    Apple 49.57%
    Plum 48.14%
    Balsamic 45.29%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 229.00 to 230.00 °C. @ 760.00 mm Hg

    Flash point est.
    99.07 ˚C

    Solubility expt.

    • insoluble in water and glycerin, soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • Benzyl isobutyrate
    • 103-28-6
    • Benzyl 2-methylpropanoate
    • Phenylmethyl 2-methylpropanoate
    • Benzyl isobutanoate
    • Propanoic acid, 2-methyl-, phenylmethyl ester
    • ISOBUTYRIC ACID, BENZYL ESTER
    • Benzyl 2-methylpropionate
    • Benzyl 2-methyl propionate
    • FEMA No. 2141
    • Benzyl isobutyrate (natural)
    • Benzylester kyseliny isomaselne
    • EINECS 203-095-9
    • UNII-P98PE45V9M
    • Benzyl iso-butyrate
    • NSC 406201
    • BRN 1869299
    • P98PE45V9M
    • DTXSID6047602
    • AI3-02944
    • MFCD00048315
    • NSC-46112
    • NSC-406201
    • BENZYL ISOBUTYRATE [FCC]
    • DTXCID4027602
    • FEMA 2141
    • UIKJRDSCEYGECG-UHFFFAOYSA-
    • BENZYL ISOBUTYRATE [FHFI]
    • WLN: 1Y1 & VO1R
    • Benzylester kyseliny isomaselne [Czech]
    • Isobutyric Acid Benzyl Ester
    • Isobutyric acid-benzyl ester
    • Benzyl 2-methylpropanoate #
    • Benzyl 2-methylpropanoic acid
    • SCHEMBL112859
    • CHEMBL3561355
    • CHEBI:173823
    • Phenylmethyl 2-methylpropanoic acid
    • NSC46112
    • Tox21_303852
    • 2-methyl-propionic acid benzyl ester
    • NSC406201
    • AKOS005207085
    • Benzyl isobutyrate, >=97%, FCC, FG
    • 2-methylpropanoic acid phenylmethyl ester
    • NCGC00357266-01
    • BS-42196
    • CAS-103-28-6
    • SY049768
    • CS-0154334
    • I0424
    • NS00012005
    • D91147
    • Benzyl isobutyrate, natural (US), >=97%, FG
    • Q27286406
    • 203-095-9

  • Applications

    Benzyl isobutyrate (CAS 103-28-6) is a sweet fruity-smelling ester widely employed as a fragrance ingredient in fine perfumes, scented soaps, deodorants, air-freshening sprays, candles and personal-care products; in the food industry it functions as a flavor additive for beverages, confectionery, dairy items and baked goods, enhancing depth and longevity of fruit notes; in household detergents it both imparts a pleasant scent and masks harsh chemical odors; moreover, the compound serves as an intermediate in the synthesis of complex flavor accords, cosmetic actives, agrochemicals and for organic chemistry research thanks to its stability, good solvating ability and high boiling point.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 881.32
    methanol 1187.99
    isopropanol 487.1
    water 2.17
    ethyl acetate 1266.16
    n-propanol 587.57
    acetone 785.56
    n-butanol 636.35
    acetonitrile 1165.28
    DMF 820.05
    toluene 488.13
    isobutanol 461.17
    1,4-dioxane 1350.47
    methyl acetate 899.53
    THF 922.06
    2-butanone 802.47
    n-pentanol 545.23
    sec-butanol 516.48
    n-hexane 104.55
    ethylene glycol 106.68
    NMP 510.6
    cyclohexane 104.33
    DMSO 529.66
    n-butyl acetate 1038.99
    n-octanol 241.28
    chloroform 2573.1
    n-propyl acetate 879.44
    acetic acid 1049.89
    dichloromethane 2329.49
    cyclohexanone 906.52
    propylene glycol 138.8
    isopropyl acetate 681.76
    DMAc 965.35
    2-ethoxyethanol 879.66
    isopentanol 672.84
    n-heptane 48.28
    ethyl formate 715.47
    1,2-dichloroethane 1350.09
    n-hexanol 507.0
    2-methoxyethanol 920.4
    isobutyl acetate 540.09
    tetrachloromethane 263.88
    n-pentyl acetate 392.08
    transcutol 2988.84
    n-heptanol 258.82
    ethylbenzene 372.41
    MIBK 477.93
    2-propoxyethanol 747.0
    tert-butanol 736.06
    MTBE 884.79
    2-butoxyethanol 479.21
    propionic acid 547.3
    o-xylene 313.29
    formic acid 370.81
    diethyl ether 1025.94
    m-xylene 289.85
    p-xylene 464.61
    chlorobenzene 720.32
    dimethyl carbonate 278.42
    n-octane 25.88
    formamide 685.39
    cyclopentanone 736.26
    2-pentanone 746.43
    anisole 773.94
    cyclopentyl methyl ether 476.7
    gamma-butyrolactone 890.4
    1-methoxy-2-propanol 588.75
    pyridine 1165.22
    3-pentanone 560.09
    furfural 1024.25
    n-dodecane 20.69
    diethylene glycol 451.8
    diisopropyl ether 265.21
    tert-amyl alcohol 733.63
    acetylacetone 763.29
    n-hexadecane 23.74
    acetophenone 661.47
    methyl propionate 614.38
    isopentyl acetate 874.33
    trichloroethylene 2648.78
    n-nonanol 218.97
    cyclohexanol 411.06
    benzyl alcohol 514.96
    2-ethylhexanol 369.63
    isooctanol 227.32
    dipropyl ether 399.4
    1,2-dichlorobenzene 657.9
    ethyl lactate 274.47
    propylene carbonate 712.98
    n-methylformamide 525.25
    2-pentanol 440.74
    n-pentane 65.45
    1-propoxy-2-propanol 521.13
    1-methoxy-2-propyl acetate 658.59
    2-(2-methoxypropoxy) propanol 464.82
    mesitylene 183.62
    ε-caprolactone 803.0
    p-cymene 187.01
    epichlorohydrin 1319.61
    1,1,1-trichloroethane 1131.22
    2-aminoethanol 279.33
    morpholine-4-carbaldehyde 940.96
    sulfolane 668.95
    2,2,4-trimethylpentane 56.37
    2-methyltetrahydrofuran 743.46
    n-hexyl acetate 568.78
    isooctane 39.99
    2-(2-butoxyethoxy)ethanol 680.87
    sec-butyl acetate 619.16
    tert-butyl acetate 663.43
    decalin 86.65
    glycerin 181.21
    diglyme 1311.61
    acrylic acid 465.34
    isopropyl myristate 192.65
    n-butyric acid 948.87
    acetyl acetate 722.88
    di(2-ethylhexyl) phthalate 181.29
    ethyl propionate 640.07
    nitromethane 1448.1
    1,2-diethoxyethane 1066.38
    benzonitrile 737.29
    trioctyl phosphate 120.82
    1-bromopropane 739.18
    gamma-valerolactone 1106.44
    n-decanol 155.01
    triethyl phosphate 246.74
    4-methyl-2-pentanol 294.46
    propionitrile 729.87
    vinylene carbonate 743.68
    1,1,2-trichlorotrifluoroethane 780.61
    DMS 443.63
    cumene 245.93
    2-octanol 170.05
    2-hexanone 695.22
    octyl acetate 243.37
    limonene 238.69
    1,2-dimethoxyethane 1448.79
    ethyl orthosilicate 265.21
    tributyl phosphate 184.41
    diacetone alcohol 554.25
    N,N-dimethylaniline 445.65
    acrylonitrile 873.29
    aniline 498.15
    1,3-propanediol 476.91
    bromobenzene 779.21
    dibromomethane 1452.73
    1,1,2,2-tetrachloroethane 1984.5
    2-methyl-cyclohexyl acetate 411.21
    tetrabutyl urea 205.64
    diisobutyl methanol 202.31
    2-phenylethanol 468.2
    styrene 515.18
    dioctyl adipate 278.23
    dimethyl sulfate 311.5
    ethyl butyrate 675.68
    methyl lactate 221.4
    butyl lactate 294.13
    diethyl carbonate 488.29
    propanediol butyl ether 385.24
    triethyl orthoformate 430.1
    p-tert-butyltoluene 169.53
    methyl 4-tert-butylbenzoate 372.89
    morpholine 1244.94
    tert-butylamine 531.58
    n-dodecanol 113.56
    dimethoxymethane 664.59
    ethylene carbonate 604.22
    cyrene 339.06
    2-ethoxyethyl acetate 596.77
    2-ethylhexyl acetate 687.05
    1,2,4-trichlorobenzene 672.34
    4-methylpyridine 1127.27
    dibutyl ether 398.77
    2,6-dimethyl-4-heptanol 202.31
    DEF 848.89
    dimethyl isosorbide 649.69
    tetrachloroethylene 1280.46
    eugenol 411.87
    triacetin 467.6
    span 80 351.88
    1,4-butanediol 228.53
    1,1-dichloroethane 1247.46
    2-methyl-1-pentanol 631.2
    methyl formate 440.18
    2-methyl-1-butanol 588.62
    n-decane 36.54
    butyronitrile 838.47
    3,7-dimethyl-1-octanol 288.3
    1-chlorooctane 183.89
    1-chlorotetradecane 65.39
    n-nonane 34.72
    undecane 26.36
    tert-butylcyclohexane 84.93
    cyclooctane 35.34
    cyclopentanol 282.05
    tetrahydropyran 965.16
    tert-amyl methyl ether 639.0
    2,5,8-trioxanonane 803.1
    1-hexene 410.3
    2-isopropoxyethanol 620.9
    2,2,2-trifluoroethanol 307.08
    methyl butyrate 929.82

    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

Botanical

Name CAS Botanical Proportion
Cassie absolute (blossom) 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.09%
Jonquil (Japan) 8023-75-4 Narcissus jonquilla L., fam. Amaryllidaceae 0.05%
Agathosma rosmarinifolia Agathosma rosmarinifolia (Bartl.) Williams, fam. Diosmea (Rutaceae) 0.5%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.13%
Tanacetum parthenium (The Netherlands) Tanacetum parthenium (L.) Schultz-Bip. (Feverfew), Asteraceae (Compositae) 0.01%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.1%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.03%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.03%
Blepharocalyx tweediei (Argentina) 1a leaf Blepharocalyx tweediei (Hook. et Arn.) Berg, fam. Myrtaceae 0.1%
Hedyosmum bonplandianum (Costa Rica) Hedyosmum bonplandianum Kunth, fam. Chloranthaceae 0.1%