Isobutyl Benzoate

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  • Identifiers

    CAS number
    120-50-3

    Molecular formula
    C11H14O2

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

    Retention indicies (RI)

    • Carbowax: 1771.0

  • Odor profile

    Sweet 86.3%
    Fruity 84.97%
    Floral 77.82%
    Balsamic 75.13%
    Green 61.63%
    Rose 43.43%
    Herbal 42.59%
    Powdery 41.48%
    Cherry 39.01%
    Honey 37.43%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 242.00 °C. @ 760.00 mm Hg

    Flash point est.
    93.61 ˚C

    Solubility expt.

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

  • Synonyms

    • Isobutyl benzoate
    • 120-50-3
    • 2-Methylpropyl benzoate
    • BENZOIC ACID, 2-METHYLPROPYL ESTER
    • Benzoic acid, isobutyl ester
    • FEMA No. 2185
    • Isobutyl benzoate (natural)
    • Benzoic Acid Isobutyl Ester
    • KQ6XZ9WJII
    • NSC 6580
    • EINECS 204-401-3
    • BRN 2045961
    • DTXSID6047074
    • CHEBI:87500
    • AI3-01267
    • NSC-6580
    • DTXCID4027074
    • ISOBUTYL BENZOATE [FHFI]
    • Benzoic acid, isobutyl ester (6CI,7CI,8CI)
    • BENZOIC ACID ISO-BUTYL ESTER
    • Benzoic acid-(2-methylpropyl) ester
    • 2-Methylpropyl Ester Benzoic Acid
    • UNII-KQ6XZ9WJII
    • iso-butyl benzoate
    • MFCD00048344
    • Isobutyl benzoate, 99%
    • Isobutyl benzoate, >=98%
    • SCHEMBL298176
    • (2-methyl-1-propyl) benzoate
    • CHEMBL2260714
    • ISOBUTYL BENZOATE [INCI]
    • FEMA 2185
    • NSC6580
    • Tox21_302327
    • AKOS015889452
    • benzoic acid, 2,2-dimethylethyl ester
    • BENZOIC ACID 2-METHYLPROPYL ESTER
    • NCGC00256173-01
    • AS-61775
    • CAS-120-50-3
    • DB-041561
    • B0072
    • CS-0187444
    • NS00012673
    • E77891
    • Q27159676
    • 204-401-3
    • Benzoic acid, isobutyl ester (6CI,7CI,8CI); 2-Methylpropyl benzoate; Benzoic acid iso-butyl ester; Isobutyl benzoate; NSC 6580

  • Applications

    Isobutyl Benzoate (CAS 120-50-3) is an aromatic ester with a fruity–floral odour used widely as a fragrance ingredient and fixative in perfumes, toiletries, deodorants and household care products; as a slow-evaporating solvent/co-solvent and mild plasticizer for nitrocellulose, cellulose acetate and certain acrylic/alkyd resins to boost solubility, extend open time, and improve flow and film formation in coatings, inks and adhesives; it also serves as a carrier and emollient in skin/hair formulations, a masking agent in industrial products, and an intermediate or diluent for actives in selected agrochemical preparations, valued for its low volatility, pleasant scent and broad formulation compatibility.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1280.35
    methanol 1226.92
    isopropanol 980.36
    water 0.9
    ethyl acetate 871.5
    n-propanol 959.24
    acetone 1279.99
    n-butanol 1099.64
    acetonitrile 1110.87
    DMF 2187.19
    toluene 542.53
    isobutanol 867.19
    1,4-dioxane 1160.42
    methyl acetate 845.07
    THF 1341.47
    2-butanone 1107.62
    n-pentanol 776.11
    sec-butanol 1000.75
    n-hexane 160.72
    ethylene glycol 172.93
    NMP 1046.2
    cyclohexane 196.38
    DMSO 852.44
    n-butyl acetate 1117.34
    n-octanol 473.52
    chloroform 2620.85
    n-propyl acetate 675.39
    acetic acid 972.03
    dichloromethane 2132.61
    cyclohexanone 1392.93
    propylene glycol 276.59
    isopropyl acetate 560.33
    DMAc 1390.49
    2-ethoxyethanol 761.01
    isopentanol 1014.24
    n-heptane 81.86
    ethyl formate 734.7
    1,2-dichloroethane 1578.17
    n-hexanol 926.42
    2-methoxyethanol 1157.61
    isobutyl acetate 443.12
    tetrachloromethane 202.68
    n-pentyl acetate 484.69
    transcutol 2071.65
    n-heptanol 429.78
    ethylbenzene 416.52
    MIBK 578.76
    2-propoxyethanol 1054.52
    tert-butanol 1022.91
    MTBE 897.57
    2-butoxyethanol 611.32
    propionic acid 618.95
    o-xylene 339.0
    formic acid 267.86
    diethyl ether 836.3
    m-xylene 367.16
    p-xylene 477.58
    chlorobenzene 864.84
    dimethyl carbonate 303.87
    n-octane 50.68
    formamide 450.77
    cyclopentanone 1257.18
    2-pentanone 963.01
    anisole 750.1
    cyclopentyl methyl ether 660.64
    gamma-butyrolactone 1102.32
    1-methoxy-2-propanol 921.09
    pyridine 1355.15
    3-pentanone 599.35
    furfural 1238.54
    n-dodecane 44.11
    diethylene glycol 611.07
    diisopropyl ether 240.14
    tert-amyl alcohol 966.72
    acetylacetone 761.13
    n-hexadecane 49.19
    acetophenone 668.17
    methyl propionate 634.97
    isopentyl acetate 946.71
    trichloroethylene 2937.6
    n-nonanol 381.96
    cyclohexanol 779.06
    benzyl alcohol 614.39
    2-ethylhexanol 546.17
    isooctanol 355.9
    dipropyl ether 456.23
    1,2-dichlorobenzene 766.37
    ethyl lactate 310.59
    propylene carbonate 848.73
    n-methylformamide 877.52
    2-pentanol 774.21
    n-pentane 119.25
    1-propoxy-2-propanol 779.7
    1-methoxy-2-propyl acetate 667.44
    2-(2-methoxypropoxy) propanol 521.91
    mesitylene 218.52
    ε-caprolactone 1061.45
    p-cymene 221.75
    epichlorohydrin 1687.96
    1,1,1-trichloroethane 1180.69
    2-aminoethanol 440.3
    morpholine-4-carbaldehyde 1107.74
    sulfolane 959.28
    2,2,4-trimethylpentane 73.84
    2-methyltetrahydrofuran 1050.39
    n-hexyl acetate 743.14
    isooctane 58.45
    2-(2-butoxyethoxy)ethanol 758.85
    sec-butyl acetate 481.14
    tert-butyl acetate 566.55
    decalin 114.71
    glycerin 301.87
    diglyme 1288.74
    acrylic acid 546.3
    isopropyl myristate 265.26
    n-butyric acid 1163.4
    acetyl acetate 466.99
    di(2-ethylhexyl) phthalate 232.16
    ethyl propionate 542.55
    nitromethane 1347.04
    1,2-diethoxyethane 796.73
    benzonitrile 926.67
    trioctyl phosphate 179.92
    1-bromopropane 943.14
    gamma-valerolactone 1477.72
    n-decanol 276.01
    triethyl phosphate 235.59
    4-methyl-2-pentanol 432.32
    propionitrile 988.68
    vinylene carbonate 835.47
    1,1,2-trichlorotrifluoroethane 995.9
    DMS 451.01
    cumene 273.8
    2-octanol 318.24
    2-hexanone 768.19
    octyl acetate 352.29
    limonene 320.82
    1,2-dimethoxyethane 1325.22
    ethyl orthosilicate 236.48
    tributyl phosphate 227.95
    diacetone alcohol 664.15
    N,N-dimethylaniline 472.22
    acrylonitrile 1174.62
    aniline 616.98
    1,3-propanediol 658.53
    bromobenzene 887.13
    dibromomethane 1486.38
    1,1,2,2-tetrachloroethane 2427.77
    2-methyl-cyclohexyl acetate 430.71
    tetrabutyl urea 310.69
    diisobutyl methanol 291.98
    2-phenylethanol 630.64
    styrene 554.67
    dioctyl adipate 366.05
    dimethyl sulfate 332.65
    ethyl butyrate 634.62
    methyl lactate 346.47
    butyl lactate 420.29
    diethyl carbonate 427.26
    propanediol butyl ether 607.74
    triethyl orthoformate 375.56
    p-tert-butyltoluene 214.6
    methyl 4-tert-butylbenzoate 442.92
    morpholine 1453.75
    tert-butylamine 710.72
    n-dodecanol 207.4
    dimethoxymethane 858.34
    ethylene carbonate 677.55
    cyrene 375.33
    2-ethoxyethyl acetate 569.73
    2-ethylhexyl acetate 692.6
    1,2,4-trichlorobenzene 803.14
    4-methylpyridine 1522.39
    dibutyl ether 499.78
    2,6-dimethyl-4-heptanol 291.98
    DEF 1063.62
    dimethyl isosorbide 639.64
    tetrachloroethylene 1303.34
    eugenol 492.53
    triacetin 451.31
    span 80 465.39
    1,4-butanediol 310.42
    1,1-dichloroethane 1553.97
    2-methyl-1-pentanol 770.67
    methyl formate 622.63
    2-methyl-1-butanol 914.68
    n-decane 72.3
    butyronitrile 1264.23
    3,7-dimethyl-1-octanol 465.65
    1-chlorooctane 328.58
    1-chlorotetradecane 121.03
    n-nonane 73.11
    undecane 53.91
    tert-butylcyclohexane 108.32
    cyclooctane 62.21
    cyclopentanol 627.52
    tetrahydropyran 1292.04
    tert-amyl methyl ether 671.93
    2,5,8-trioxanonane 811.6
    1-hexene 580.68
    2-isopropoxyethanol 551.14
    2,2,2-trifluoroethanol 256.96
    methyl butyrate 872.68

    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) 0.02%
Empleurum fragrans Empleurum fragrans Glover, fam. Diosmeae 0.3%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Chenopodium ambrosioides Chenopodium ambrosioides L., fam. Chenopodiaceae 1.15%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%