Isoamyl acetate

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  • Identifiers

    CAS number
    123-92-2

    Molecular formula
    C7H14O2

    SMILES
    CC(C)CCOC(=O)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 881.25
    • Carbowax: 1122.17

  • Odor profile

    Fruity 98.35%
    Sweet 85.95%
    Banana 79.06%
    Ethereal 66.01%
    Apple 62.73%
    Pear 57.98%
    Pineapple 57.82%
    Green 52.47%
    Ripe 51.46%
    Rummy 44.92%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.0034 [mmHg]. Odor Threshold High: 209.0 [mmHg]. Detection odor threshold from AIHA (mean = 0.22 ppm)
    • Air: 0.025 ul/L; Water: 0.017 mg/L; odor safety class A, A= More than 90% of distracted persons perceive warning of TLV concn in the air.
    • ... The odor of isoamyl acetate is assumed to be detectable below the permissible exposure limit (100 ppm).

  • Properties

    XLogP3-AA
    2.0

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -109.3 °F (NTP, 1992)
    • -78.5 °C
    • -79 °C
    • -109 °F

    Boiling point

    • 288 °F at 760 mmHg (NTP, 1992)
    • 142 °C
    • 142.00 to 143.00 °C. @ 756.00 mm Hg
    • 288 °F

    Flash point est.
    40.55 ˚C

    Flash point expt.

    • 77 °F (NTP, 1992)
    • 77 °F
    • Flash point, closed cup: 92 °F (33 °C); open cup: 100 °F (38 °C).
    • 25 °C closed cup
    • 25 °C c.c.

    Solubility expt.

    • less than 1 mg/mL at 66 °F (NTP, 1992)
    • In water, 2000 mg/L at 25 °C
    • Soluble in 400 parts water ... Solubility of water in isoamyl acetate (25 °C) 1.6% by volume.
    • Miscible with alcohol, ether, ethyl acetate, amyl alcohol.
    • 1:3 in 60% alcohol; miscible with most fixed oils
    • 2 mg/mL at 25 °C
    • Solubility in water, g/100ml at 20 °C: 0.2
    • Soluble in ether, ethyl acetate and most fixed oils, slightly soluble in water, insoluble in glycerol and propylene glycol
    • 1ml in 3ml 60% ethanol (in ethanol)
    • 0.3%

  • Synonyms

    • ISOAMYL ACETATE
    • 3-Methylbutyl acetate
    • 123-92-2
    • Isopentyl acetate
    • Isopentyl ethanoate
    • Isoamyl ethanoate
    • 3-Methylbutyl ethanoate
    • Iso-amyl acetate
    • 3-Methyl-1-butyl acetate
    • Amylacetic ester
    • I-Amyl acetate
    • 3-Methyl-1-butanol acetate
    • Isopentyl alcohol, acetate
    • 2-Methylbutyl ethanoate
    • 1-Butanol, 3-methyl-, acetate
    • Acetic acid, isopentyl ester
    • Amyl acetate, common
    • Acetic acid, 3-methylbutyl ester
    • 3-Methyl-1-butanol, acetate
    • Acetic acid 3-methylbutyl ester
    • beta-Methylbutyl acetate
    • 1-Butanol, 3-methyl-, 1-acetate
    • FEMA No. 2055
    • FEMA Number 2055
    • Isoamyl acetate (natural)
    • NSC 9260
    • Isoamyl alcohol acetate
    • Isoamylacetat
    • Isoamylazetat
    • CCRIS 6051
    • HSDB 1818
    • Isoamylester kyseliny octove
    • acetate d'isoamyle
    • 3-methyl-but-1-yl acetate
    • EINECS 204-662-3
    • MFCD00008946
    • acetate d'isopentyle
    • BRN 1744750
    • 3-Methyl-1-butanol 1-acetate
    • DTXSID9025453
    • CHEBI:31725
    • AI3-00576
    • NSC-9260
    • Acetic acid 3-methyl-1-butyl ester
    • beta-Methyl butyl acetate
    • acetate de 3-methylbutyle
    • UNII-Z135787824
    • Acetic Acid Isoamyl Ester
    • CH3C(O)O(CH2)2CH(CH3)2
    • 3-Methyl-1-butanyl acetate
    • DTXCID005453
    • 3-Methyl butyl ester acetic acid
    • EC 204-662-3
    • Acetic Acid 3-Methyl-Butyl Ester
    • 4-02-00-00157 (Beilstein Handbook Reference)
    • Z135787824
    • isopentylacetate
    • CAS-123-92-2
    • Isoamylester kyseliny octove [Czech]
    • i-pentylacetate
    • Iso Amyl Acetate
    • Amyl acetate ester
    • 3-Methylbutyl ester of acetic acid
    • Iso Pentyl Acetate
    • Tri Iso Amyl Acetate
    • Acetic acid, isoamyl ester
    • Isopentyl ester acetic acid
    • .beta.-Methyl butyl acetate
    • In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal
    • SCHEMBL27086
    • ISOAMYL ACETATE [MI]
    • MLS002454411
    • CHEMBL42013
    • ISOAMYL ACETATE [FCC]
    • ISOAMYL ACETATE [FHFI]
    • ISOAMYL ACETATE [HSDB]
    • QSPL 103
    • acetic acid-3-methylbutyl ester
    • FEMA 2055
    • ISOAMYL ACETATE [WHO-DD]
    • NSC9260
    • Isopentyl acetate, LR, >=95%
    • HMS2270G21
    • WLN: 1Y1 & 2OV1
    • Jargonelle pear essence (Salt/Mix)
    • Tox21_201257
    • Tox21_300373
    • STL280371
    • Isopentyl acetate, analytical standard
    • AKOS000269068
    • Isoamyl acetate, >=95%, FCC, FG
    • Isopentyl acetate, anhydrous, >=99%
    • Isopentyl acetate, reagent grade, 98%
    • NCGC00091500-01
    • NCGC00091500-02
    • NCGC00091500-03
    • NCGC00254385-01
    • NCGC00258809-01
    • BS-19548
    • FI159266
    • SMR001253743
    • A0033
    • A0264
    • NS00010166
    • Isoamyl acetate, natural, >=97%, FCC, FG
    • Isopentyl acetate, SAJ first grade, >=93.0%
    • Isopentyl acetate, SAJ special grade, >=98.0%
    • A805166
    • Q221307
    • Isopentyl acetate, 99%, cont. ca 10% other isomers
    • Flavor and Extract Manufacturers' Association No. 2055
    • Isoamyl acetate, natural, 70% isoamyl acetate basis, >=97%
    • 204-662-3
    • In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n-for normal

  • Applications

    Isoamyl acetate (CAS 123-92-2) is an ester with a distinctive ripe-banana aroma that serves a broad spectrum of uses, flavouring beverages, confectionery, ice creams, baked goods, chewing gum and e-liquids, while imparting fruity notes to perfumes, air fresheners, cosmetics and personal-care products; industrially it acts as a solvent for lacquers, printing inks, nitrocellulose, wood polishes and artificial leather, functions in penicillin extraction processes, and is even blended into fishing lures and insect attractants because of its powerful olfactory appeal.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 653.99
    methanol 768.06
    isopropanol 512.06
    water 7.9
    ethyl acetate 191.06
    n-propanol 382.45
    acetone 372.54
    n-butanol 361.72
    acetonitrile 299.09
    DMF 406.13
    toluene 69.24
    isobutanol 267.33
    1,4-dioxane 641.49
    methyl acetate 202.18
    THF 828.13
    2-butanone 200.84
    n-pentanol 191.18
    sec-butanol 323.54
    n-hexane 48.33
    ethylene glycol 172.51
    NMP 501.88
    cyclohexane 90.65
    DMSO 389.21
    n-butyl acetate 175.24
    n-octanol 174.65
    chloroform 988.4
    n-propyl acetate 112.88
    acetic acid 818.64
    dichloromethane 593.22
    cyclohexanone 435.06
    propylene glycol 291.49
    isopropyl acetate 119.4
    DMAc 322.83
    2-ethoxyethanol 232.21
    isopentanol 246.52
    n-heptane 38.19
    ethyl formate 179.37
    1,2-dichloroethane 244.0
    n-hexanol 276.77
    2-methoxyethanol 505.88
    isobutyl acetate 85.34
    tetrachloromethane 126.55
    n-pentyl acetate 125.91
    transcutol 789.02
    n-heptanol 126.48
    ethylbenzene 56.32
    MIBK 100.77
    2-propoxyethanol 343.91
    tert-butanol 530.84
    MTBE 195.87
    2-butoxyethanol 203.81
    propionic acid 387.84
    o-xylene 70.03
    formic acid 248.26
    diethyl ether 161.72
    m-xylene 61.15
    p-xylene 92.58
    chlorobenzene 148.04
    dimethyl carbonate 60.86
    n-octane 14.98
    formamide 217.32
    cyclopentanone 461.53
    2-pentanone 157.29
    anisole 133.3
    cyclopentyl methyl ether 237.77
    gamma-butyrolactone 540.63
    1-methoxy-2-propanol 358.15
    pyridine 304.15
    3-pentanone 108.9
    furfural 480.26
    n-dodecane 15.7
    diethylene glycol 281.77
    diisopropyl ether 53.04
    tert-amyl alcohol 359.77
    acetylacetone 205.33
    n-hexadecane 17.09
    acetophenone 132.31
    methyl propionate 136.86
    isopentyl acetate 159.25
    trichloroethylene 522.96
    n-nonanol 143.77
    cyclohexanol 382.22
    benzyl alcohol 141.69
    2-ethylhexanol 150.28
    isooctanol 96.07
    dipropyl ether 117.05
    1,2-dichlorobenzene 154.6
    ethyl lactate 93.56
    propylene carbonate 326.43
    n-methylformamide 229.6
    2-pentanol 204.88
    n-pentane 43.15
    1-propoxy-2-propanol 251.03
    1-methoxy-2-propyl acetate 162.3
    2-(2-methoxypropoxy) propanol 238.68
    mesitylene 46.42
    ε-caprolactone 381.7
    p-cymene 61.02
    epichlorohydrin 435.12
    1,1,1-trichloroethane 305.83
    2-aminoethanol 318.06
    morpholine-4-carbaldehyde 499.97
    sulfolane 570.65
    2,2,4-trimethylpentane 25.17
    2-methyltetrahydrofuran 478.66
    n-hexyl acetate 235.51
    isooctane 16.16
    2-(2-butoxyethoxy)ethanol 336.76
    sec-butyl acetate 80.88
    tert-butyl acetate 134.76
    decalin 35.58
    glycerin 310.64
    diglyme 448.8
    acrylic acid 332.34
    isopropyl myristate 94.32
    n-butyric acid 474.94
    acetyl acetate 165.57
    di(2-ethylhexyl) phthalate 111.95
    ethyl propionate 102.68
    nitromethane 587.39
    1,2-diethoxyethane 185.49
    benzonitrile 202.73
    trioctyl phosphate 83.09
    1-bromopropane 154.31
    gamma-valerolactone 598.42
    n-decanol 106.21
    triethyl phosphate 82.8
    4-methyl-2-pentanol 112.71
    propionitrile 202.89
    vinylene carbonate 299.94
    1,1,2-trichlorotrifluoroethane 445.85
    DMS 140.02
    cumene 51.84
    2-octanol 99.64
    2-hexanone 122.98
    octyl acetate 127.45
    limonene 103.68
    1,2-dimethoxyethane 341.02
    ethyl orthosilicate 77.91
    tributyl phosphate 102.31
    diacetone alcohol 215.26
    N,N-dimethylaniline 98.89
    acrylonitrile 231.25
    aniline 155.18
    1,3-propanediol 399.87
    bromobenzene 134.29
    dibromomethane 382.73
    1,1,2,2-tetrachloroethane 507.9
    2-methyl-cyclohexyl acetate 139.95
    tetrabutyl urea 118.82
    diisobutyl methanol 83.34
    2-phenylethanol 165.46
    styrene 68.29
    dioctyl adipate 159.37
    dimethyl sulfate 102.99
    ethyl butyrate 127.5
    methyl lactate 130.47
    butyl lactate 137.15
    diethyl carbonate 103.52
    propanediol butyl ether 278.13
    triethyl orthoformate 104.85
    p-tert-butyltoluene 62.71
    methyl 4-tert-butylbenzoate 175.62
    morpholine 702.03
    tert-butylamine 326.39
    n-dodecanol 81.87
    dimethoxymethane 186.4
    ethylene carbonate 235.25
    cyrene 194.02
    2-ethoxyethyl acetate 156.72
    2-ethylhexyl acetate 126.66
    1,2,4-trichlorobenzene 198.67
    4-methylpyridine 268.59
    dibutyl ether 136.99
    2,6-dimethyl-4-heptanol 83.34
    DEF 184.24
    dimethyl isosorbide 343.65
    tetrachloroethylene 315.29
    eugenol 166.31
    triacetin 222.85
    span 80 296.33
    1,4-butanediol 144.09
    1,1-dichloroethane 316.11
    2-methyl-1-pentanol 159.73
    methyl formate 169.29
    2-methyl-1-butanol 223.65
    n-decane 24.27
    butyronitrile 242.12
    3,7-dimethyl-1-octanol 149.89
    1-chlorooctane 78.3
    1-chlorotetradecane 37.62
    n-nonane 23.16
    undecane 18.79
    tert-butylcyclohexane 34.15
    cyclooctane 23.01
    cyclopentanol 438.85
    tetrahydropyran 488.98
    tert-amyl methyl ether 144.35
    2,5,8-trioxanonane 354.98
    1-hexene 116.95
    2-isopropoxyethanol 160.3
    2,2,2-trifluoroethanol 208.8
    methyl butyrate 147.5

    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
Achillea wilhelmsii (Egypt) Achillea wilhelmsii C. Koch (A. santolina Auct. Mult.), fam. Asteraceae 0.3%
Roman chamomile (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.12%
Spike lavender (Spain) 2 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.05%
Eucalyptus viminalis (Uruguay) Eucalyptus viminalis Labill., fam. Myrtaceae 1.9%
Tagetes 2 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.08%
Roman chamomile (Japan) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.35%
Micromeria myrtifolia (Turkey) Micromeria myrtifolia Boiss. et Hohen, fam. Lamiaceae (Labiatae) 0.03%
Narcissus tazetta headspace (China) 2 8023-75-4 Narcissus tazetta L. var chinensis Roem. f. florepleno, fam.Amaryllidaceae 1.73%
Michelia figo flower headspace (China) Michelia figo (Lour.) Spreng, fam. Magnoliaceae 0.1%
Indian curry leaf tree (flower) Murraya koenigii Spreng., fam. Rutaceae 0.1%
Narcissus tazetta (var. chinensis) headspace 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amarillidaceae 0.12%
Allium macrochatum (Turkey) Allium macrochaetum Boiss. et Hausskn., fam. Liliaceae 0.05%
Cyphomandra betacea fruit Cyphomandra betacea Sendtn., fam. Solanaceae (tree tomato, tamarillo) 0.3%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.93%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 1.82%
Roman chamomile (Italy) 6 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.1%
Olibanum, African (Oman) 8016-36-2 Boswellia frereana Birdwood, fam. Burseraceae 0.1%
Orange, sweet (Australia) 1b blood 8028-48-6 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.13%
Mentha grandiflora (Australia) Mentha grandiflora Benth., fam. Lamiaceae (Labiatae) 0.2%
Callistemon citrinus leaf Callistemon citrinus (Curtis) Sheels (C. lanceolatus DC.), fam. Myrtaceae 0.1%
Alstonia scholaris Alstonia scholaris (L.) R.Br., fam. Apocynaceae 0.05%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.3%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 1.5%
Eucalyptus tereticornis (Cuba) Eucalyptus tereticornis Smith, fam. Myrtaceae 0.01%
Murraya koenigii (India) Murraya koenigii (L.) Spreng., fam. Rutaceae 0.01%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 0.06%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.06%
Lavender (France) 8 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.01%
Lavender (Australia) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.01%