Isoamyl benzoate

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  • Identifiers

    CAS number
    94-46-2

    Molecular formula
    C12H16O2

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

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1437.33
    • Carbowax: 1890.75

  • Odor profile

    Fruity 84.15%
    Balsamic 78.91%
    Sweet 75.64%
    Green 61.92%
    Floral 59.6%
    Herbal 58.93%
    Woody 38.28%
    Rose 30.2%
    Spicy 30.17%
    Cherry 27.35%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.73 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 261.00 to 262.00 °C. @ 760.00 mm Hg

    Flash point est.
    105.33 ˚C

    Solubility expt.

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

  • Synonyms

    • Isoamyl benzoate
    • Isopentyl benzoate
    • 94-46-2
    • 3-Methylbutyl benzoate
    • Isopentyl alcohol, benzoate
    • 1-Butanol, 3-methyl-, benzoate
    • Benzoic acid isoamyl ester
    • 1-(3-Methyl)butyl benzoate
    • 3-Methyl-1-butyl benzoate
    • BENZOIC ACID, ISOPENTYL ESTER
    • Benzoic acid, 1-(3-methyl)butyl ester
    • FEMA No. 2058
    • Isoamyl benzoate (natural)
    • NSC 9284
    • Isoamyl-benzoate
    • Benzoic acid, 3-methylbutyl ester
    • 1-Butanol, 3-methyl-, 1-benzoate
    • EINECS 202-334-4
    • BRN 1946447
    • 0AY72CK43K
    • DTXSID8047185
    • benzoic acid 3-methylbutyl ester
    • AI3-01966
    • NSC-9284
    • MFCD00026515
    • Isopentyl alcohol, benzoate (6CI,8CI)
    • ISOAMYL BENZOATE [MI]
    • ISOAMYL BENZOATE [FCC]
    • ISOAMYL BENZOATE [FHFI]
    • Isoamylbenzoate
    • DTXCID6027185
    • 54846-63-8
    • UNII-0AY72CK43K
    • so-Amyl benzoate
    • iso-amyl benzoate
    • 1-Butanol, benzoate
    • SCHEMBL132524
    • WLN: 1Y1&2OVR
    • CHEMBL2260711
    • FEMA 2058
    • NSC9284
    • CHEBI:179910
    • AAA09446
    • Benzoic acid-(3-methylbutyl) ester
    • Tox21_302461
    • BBL011533
    • STL146651
    • AKOS005720808
    • Isoamyl benzoate, >=98%, FCC, FG
    • CAS-94-46-2
    • NCGC00256869-01
    • AC-18094
    • AS-57016
    • SY033445
    • DB-220786
    • B0071
    • CS-0154227
    • NS00012652
    • BENZOIC ACID 1-(3-METHYL)BUTYL ESTER
    • E75850
    • Q27236554
    • 202-334-4

  • Applications

    Isoamyl benzoate (CAS 94-46-2) is a fragrant ester valued in the flavor and fragrance industry for its sweet, banana-like fruit note, widely employed as a fixative and odor modulator in fine perfumery, a flavoring component in chewing gum, beverages, and confectionery, while also serving as an aroma-carrying solvent in natural essential oils, a mild plasticizer for nitrocellulose lacquers, a softening agent in plastics and rubber, an intermediate in surfactant synthesis, an additive in wood polishes, printing inks, and lubricants, and more recently explored as an insect attractant and a calibration standard in gas chromatography–mass spectrometry for profiling complex benzoate esters in biological and food matrices.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4364.12
    methanol 4176.53
    isopropanol 2701.89
    water 0.57
    ethyl acetate 3413.56
    n-propanol 3048.69
    acetone 5322.85
    n-butanol 2643.77
    acetonitrile 4770.36
    DMF 5066.28
    toluene 885.75
    isobutanol 2299.69
    1,4-dioxane 3136.46
    methyl acetate 2730.69
    THF 3366.95
    2-butanone 3870.75
    n-pentanol 1345.82
    sec-butanol 2553.79
    n-hexane 214.55
    ethylene glycol 316.26
    NMP 2438.05
    cyclohexane 361.1
    DMSO 2948.29
    n-butyl acetate 2029.38
    n-octanol 479.57
    chloroform 5555.49
    n-propyl acetate 1524.22
    acetic acid 2829.47
    dichloromethane 5211.54
    cyclohexanone 3883.49
    propylene glycol 626.2
    isopropyl acetate 1604.63
    DMAc 2781.94
    2-ethoxyethanol 1383.2
    isopentanol 1941.99
    n-heptane 71.94
    ethyl formate 1686.31
    1,2-dichloroethane 4409.59
    n-hexanol 1420.49
    2-methoxyethanol 2967.73
    isobutyl acetate 814.49
    tetrachloromethane 350.9
    n-pentyl acetate 743.94
    transcutol 4730.77
    n-heptanol 456.84
    ethylbenzene 498.93
    MIBK 1243.85
    2-propoxyethanol 1814.52
    tert-butanol 2360.77
    MTBE 2166.27
    2-butoxyethanol 768.01
    propionic acid 1812.67
    o-xylene 460.9
    formic acid 585.42
    diethyl ether 2957.4
    m-xylene 498.65
    p-xylene 681.56
    chlorobenzene 1750.23
    dimethyl carbonate 672.27
    n-octane 37.06
    formamide 1354.71
    cyclopentanone 3652.34
    2-pentanone 3044.42
    anisole 1146.31
    cyclopentyl methyl ether 1599.61
    gamma-butyrolactone 3262.73
    1-methoxy-2-propanol 2077.5
    pyridine 3516.8
    3-pentanone 1971.21
    furfural 2467.62
    n-dodecane 33.56
    diethylene glycol 1040.05
    diisopropyl ether 578.72
    tert-amyl alcohol 1930.92
    acetylacetone 2288.77
    n-hexadecane 40.25
    acetophenone 1044.1
    methyl propionate 2091.55
    isopentyl acetate 1548.55
    trichloroethylene 7450.75
    n-nonanol 398.58
    cyclohexanol 1662.45
    benzyl alcohol 860.99
    2-ethylhexanol 666.88
    isooctanol 383.48
    dipropyl ether 760.72
    1,2-dichlorobenzene 1329.98
    ethyl lactate 495.38
    propylene carbonate 1792.33
    n-methylformamide 2290.92
    2-pentanol 1662.76
    n-pentane 167.78
    1-propoxy-2-propanol 1245.02
    1-methoxy-2-propyl acetate 1304.81
    2-(2-methoxypropoxy) propanol 766.14
    mesitylene 299.14
    ε-caprolactone 2808.4
    p-cymene 234.26
    epichlorohydrin 4365.14
    1,1,1-trichloroethane 3109.21
    2-aminoethanol 1010.24
    morpholine-4-carbaldehyde 2254.1
    sulfolane 2709.78
    2,2,4-trimethylpentane 83.69
    2-methyltetrahydrofuran 2873.91
    n-hexyl acetate 1118.06
    isooctane 71.11
    2-(2-butoxyethoxy)ethanol 1200.58
    sec-butyl acetate 945.12
    tert-butyl acetate 1370.49
    decalin 141.1
    glycerin 589.48
    diglyme 2081.9
    acrylic acid 1386.37
    isopropyl myristate 377.18
    n-butyric acid 3034.7
    acetyl acetate 1350.02
    di(2-ethylhexyl) phthalate 307.01
    ethyl propionate 1274.0
    nitromethane 4741.88
    1,2-diethoxyethane 1577.93
    benzonitrile 1520.61
    trioctyl phosphate 227.88
    1-bromopropane 2368.64
    gamma-valerolactone 3669.59
    n-decanol 280.03
    triethyl phosphate 327.66
    4-methyl-2-pentanol 681.35
    propionitrile 2709.16
    vinylene carbonate 1697.66
    1,1,2-trichlorotrifluoroethane 2061.44
    DMS 836.04
    cumene 312.08
    2-octanol 334.49
    2-hexanone 1628.64
    octyl acetate 495.77
    limonene 394.56
    1,2-dimethoxyethane 2469.41
    ethyl orthosilicate 307.41
    tributyl phosphate 325.98
    diacetone alcohol 1398.79
    N,N-dimethylaniline 578.31
    acrylonitrile 2951.19
    aniline 1211.38
    1,3-propanediol 1664.6
    bromobenzene 1759.88
    dibromomethane 3510.22
    1,1,2,2-tetrachloroethane 5902.48
    2-methyl-cyclohexyl acetate 632.27
    tetrabutyl urea 403.1
    diisobutyl methanol 345.82
    2-phenylethanol 808.79
    styrene 732.75
    dioctyl adipate 510.3
    dimethyl sulfate 805.07
    ethyl butyrate 1053.66
    methyl lactate 740.66
    butyl lactate 582.93
    diethyl carbonate 660.14
    propanediol butyl ether 788.75
    triethyl orthoformate 548.19
    p-tert-butyltoluene 219.22
    methyl 4-tert-butylbenzoate 592.03
    morpholine 4383.02
    tert-butylamine 1416.9
    n-dodecanol 206.62
    dimethoxymethane 2085.07
    ethylene carbonate 1466.02
    cyrene 545.85
    2-ethoxyethyl acetate 1019.91
    2-ethylhexyl acetate 1051.3
    1,2,4-trichlorobenzene 1475.14
    4-methylpyridine 3290.27
    dibutyl ether 732.42
    2,6-dimethyl-4-heptanol 345.82
    DEF 2912.63
    dimethyl isosorbide 1104.22
    tetrachloroethylene 2902.64
    eugenol 631.6
    triacetin 756.93
    span 80 658.87
    1,4-butanediol 456.44
    1,1-dichloroethane 4555.57
    2-methyl-1-pentanol 1139.83
    methyl formate 1455.9
    2-methyl-1-butanol 1936.06
    n-decane 56.55
    butyronitrile 3074.96
    3,7-dimethyl-1-octanol 534.4
    1-chlorooctane 347.56
    1-chlorotetradecane 122.74
    n-nonane 54.84
    undecane 42.19
    tert-butylcyclohexane 119.49
    cyclooctane 76.94
    cyclopentanol 1579.23
    tetrahydropyran 3836.04
    tert-amyl methyl ether 1258.81
    2,5,8-trioxanonane 1261.72
    1-hexene 1038.11
    2-isopropoxyethanol 911.21
    2,2,2-trifluoroethanol 630.41
    methyl butyrate 1947.84

    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
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Pistacia lentiscus (Egypt) leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.4%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Cassia, bark (China) 2 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.01%
Juniper leaf (France) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.01%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Pistacia lentiscus (Spain) 2 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anarcadiaceae 0.5%
Pistacia lentiscus (Spain) 3 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.5%
Pistacia lentiscus (Italy) 1a CO2-extract 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 1.75%
Pistacia lentiscus (Italy) 1b CO2-extract 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.84%
Pistacia lentiscus (Italy) 2b hydrodist. berry 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.31%
Pistacia lentiscus (Italy) 3a CO2 extract leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 1.75%
Pistacia lentiscus (Italy) 3b hydrodist. leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 1.12%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%