3-Methylbutyl octanoate

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  • Identifiers

    CAS number
    2035-99-6

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCC(=O)OCCC(C)C

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1446.0
    • Carbowax: 1648.0

  • Odor profile

    Fruity 91.55%
    Green 72.81%
    Winey 72.1%
    Oily 71.78%
    Cognac 56.66%
    Fatty 55.48%
    Herbal 55.17%
    Apple 51.66%
    Sweet 51.09%
    Waxy 50.82%

    Scent© AI

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.75 (neutral)

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 267.00 to 268.00 °C. @ 760.00 mm Hg

    Flash point est.
    103.37 ˚C

    Solubility expt.

    • Slightly soluble in propylene glycol, insoluble in glycerol and water
    • 1ml in 7ml 80% ethanol (in ethanol)

  • Synonyms

    • Isopentyl octanoate
    • 2035-99-6
    • Isoamyl octanoate
    • 3-METHYLBUTYL OCTANOATE
    • Octanoic acid, 3-methylbutyl ester
    • Isoamyl caprylate
    • Octanoic acid, isopentyl ester
    • Isoamyl octylate
    • Isopentyl octylate
    • Isopentyl alcohol, octanoate
    • Isoamyl octanoate (natural)
    • FEMA No. 2080
    • EINECS 218-004-8
    • octanoic acid isopentyl ester
    • n-Caprylic acid isoamyl ester
    • UNII-2EX40079OL
    • BRN 1767760
    • iso-Amyl n-octanoate
    • AI3-01827
    • 2EX40079OL
    • WE(4:0(3Me)/8:0)
    • Octanoic acid, isoamyl ester
    • Isoamyl n-Octanoate (contains 2-Methylbutyl n-Octanoate)
    • DTXSID7062114
    • ISOAMYL OCTANOATE [FHFI]
    • CHEBI:87536
    • FEMA 2080
    • OCTANOIC ACID, ISOPENTYL-ESTER
    • Isoamyl n-Octanoate
    • MFCD00048917
    • Isoamyl caprylic acid
    • Isoamyl octanoic acid
    • Isopentyl n-Octanoate
    • 3-methylbutyloctanoate
    • Isopentyl octanoic acid
    • Octanoate isopentyl ester
    • 3-Methylbutyl octanoic acid
    • SCHEMBL856632
    • n-Octanoic Acid Isoamyl Ester
    • CHEMBL4642968
    • DTXCID5036268
    • Isoamyl octanoate, >=98%, FG
    • Octanoic acid,3-methylbutyl ester
    • CAA03599
    • LMFA07010682
    • Isoamyl octanoate, analytical standard
    • AKOS015899575
    • CS-W014922
    • HY-W014206
    • AS-61682
    • Isoamyl octanoate, natural, >=98%, FG
    • NS00012661
    • O0031
    • D91789
    • Q11735352

  • Applications

    Isoamyl octanoate, also known as isoamyl caprylate or 3-methyl-1-butyl octanoate (CAS 2035-99-6), is a sweet, fruity, slightly fatty ester whose pineapple-pear nuance makes it a valued flavour ingredient in candies, chewing gums, beverages, dairy desserts, baked goods, fruit fillings, liqueurs and liquid seasonings; in perfumery it contributes a soft tropical top note to fine fragrances, toiletries, soaps, deodorants and household cleaners; technologists also employ it as a carrier solvent and flavour enhancer in premium animal feed, as a reference standard in GC-MS analytics, as an intermediate for synthesizing complex esters, and as an attractant component in insect traps, all while being recognised by FEMA and accepted by FDA as a GRAS food-grade additive.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10511.88
    methanol 9364.06
    isopropanol 9748.66
    water 0.15
    ethyl acetate 10932.87
    n-propanol 7939.76
    acetone 16392.8
    n-butanol 7393.13
    acetonitrile 7722.02
    DMF 7305.96
    toluene 2886.98
    isobutanol 6365.3
    1,4-dioxane 9034.39
    methyl acetate 6203.8
    THF 14126.92
    2-butanone 10172.77
    n-pentanol 4605.2
    sec-butanol 7462.06
    n-hexane 2379.5
    ethylene glycol 419.22
    NMP 5500.72
    cyclohexane 3422.3
    DMSO 8584.4
    n-butyl acetate 8304.27
    n-octanol 1917.42
    chloroform 12852.71
    n-propyl acetate 6428.06
    acetic acid 5311.42
    dichloromethane 12617.09
    cyclohexanone 14795.57
    propylene glycol 1129.21
    isopropyl acetate 7023.25
    DMAc 4559.03
    2-ethoxyethanol 3816.98
    isopentanol 6704.56
    n-heptane 831.23
    ethyl formate 4447.88
    1,2-dichloroethane 9548.56
    n-hexanol 4537.14
    2-methoxyethanol 6389.77
    isobutyl acetate 3319.46
    tetrachloromethane 2079.27
    n-pentyl acetate 4100.18
    transcutol 12557.47
    n-heptanol 1716.93
    ethylbenzene 1665.16
    MIBK 5013.86
    2-propoxyethanol 4768.22
    tert-butanol 9599.62
    MTBE 9837.83
    2-butoxyethanol 2722.47
    propionic acid 4270.84
    o-xylene 1660.66
    formic acid 788.93
    diethyl ether 10600.28
    m-xylene 1867.39
    p-xylene 2383.79
    chlorobenzene 4273.56
    dimethyl carbonate 1012.18
    n-octane 299.16
    formamide 1477.77
    cyclopentanone 10328.13
    2-pentanone 10097.42
    anisole 2672.63
    cyclopentyl methyl ether 7676.64
    gamma-butyrolactone 8913.15
    1-methoxy-2-propanol 5365.84
    pyridine 8436.54
    3-pentanone 5194.92
    furfural 5492.19
    n-dodecane 158.67
    diethylene glycol 2062.9
    diisopropyl ether 3057.42
    tert-amyl alcohol 7379.19
    acetylacetone 7234.41
    n-hexadecane 193.44
    acetophenone 2459.29
    methyl propionate 5037.05
    isopentyl acetate 6687.39
    trichloroethylene 14790.14
    n-nonanol 1567.3
    cyclohexanol 7616.38
    benzyl alcohol 2055.17
    2-ethylhexanol 2953.92
    isooctanol 1477.77
    dipropyl ether 4450.64
    1,2-dichlorobenzene 3409.87
    ethyl lactate 1382.5
    propylene carbonate 5000.32
    n-methylformamide 3474.55
    2-pentanol 5880.42
    n-pentane 1357.18
    1-propoxy-2-propanol 4540.72
    1-methoxy-2-propyl acetate 4538.73
    2-(2-methoxypropoxy) propanol 2105.13
    mesitylene 1181.93
    ε-caprolactone 9823.97
    p-cymene 1028.51
    epichlorohydrin 10078.0
    1,1,1-trichloroethane 9400.25
    2-aminoethanol 1627.05
    morpholine-4-carbaldehyde 5385.73
    sulfolane 7884.81
    2,2,4-trimethylpentane 520.75
    2-methyltetrahydrofuran 13199.79
    n-hexyl acetate 5228.18
    isooctane 433.39
    2-(2-butoxyethoxy)ethanol 3258.78
    sec-butyl acetate 4346.11
    tert-butyl acetate 5954.25
    decalin 935.14
    glycerin 1014.27
    diglyme 6116.68
    acrylic acid 2347.44
    isopropyl myristate 1455.03
    n-butyric acid 9393.11
    acetyl acetate 4526.28
    di(2-ethylhexyl) phthalate 1037.53
    ethyl propionate 4768.74
    nitromethane 8208.56
    1,2-diethoxyethane 6341.56
    benzonitrile 3717.62
    trioctyl phosphate 794.44
    1-bromopropane 7473.34
    gamma-valerolactone 11446.43
    n-decanol 998.29
    triethyl phosphate 1114.35
    4-methyl-2-pentanol 2797.67
    propionitrile 5617.56
    vinylene carbonate 3788.92
    1,1,2-trichlorotrifluoroethane 4897.31
    DMS 2244.5
    cumene 1026.72
    2-octanol 1513.34
    2-hexanone 6427.68
    octyl acetate 1739.17
    limonene 2137.45
    1,2-dimethoxyethane 8098.76
    ethyl orthosilicate 1178.79
    tributyl phosphate 1170.04
    diacetone alcohol 4590.24
    N,N-dimethylaniline 1539.02
    acrylonitrile 4863.63
    aniline 3350.57
    1,3-propanediol 3296.15
    bromobenzene 4824.43
    dibromomethane 9564.29
    1,1,2,2-tetrachloroethane 11913.26
    2-methyl-cyclohexyl acetate 2557.3
    tetrabutyl urea 1365.52
    diisobutyl methanol 1606.25
    2-phenylethanol 2183.26
    styrene 2297.14
    dioctyl adipate 1904.68
    dimethyl sulfate 1386.66
    ethyl butyrate 4820.45
    methyl lactate 1417.37
    butyl lactate 2320.94
    diethyl carbonate 2133.76
    propanediol butyl ether 2349.64
    triethyl orthoformate 2397.33
    p-tert-butyltoluene 963.97
    methyl 4-tert-butylbenzoate 1842.34
    morpholine 13454.54
    tert-butylamine 6413.76
    n-dodecanol 712.02
    dimethoxymethane 4437.15
    ethylene carbonate 4037.71
    cyrene 1445.47
    2-ethoxyethyl acetate 3960.34
    2-ethylhexyl acetate 4772.92
    1,2,4-trichlorobenzene 3718.59
    4-methylpyridine 8061.51
    dibutyl ether 4479.69
    2,6-dimethyl-4-heptanol 1606.25
    DEF 7796.04
    dimethyl isosorbide 3218.2
    tetrachloroethylene 7348.03
    eugenol 1664.93
    triacetin 2876.2
    span 80 2322.62
    1,4-butanediol 1122.51
    1,1-dichloroethane 11192.89
    2-methyl-1-pentanol 3881.34
    methyl formate 2101.78
    2-methyl-1-butanol 5634.36
    n-decane 353.84
    butyronitrile 8557.52
    3,7-dimethyl-1-octanol 2025.21
    1-chlorooctane 1678.38
    1-chlorotetradecane 494.89
    n-nonane 404.15
    undecane 222.52
    tert-butylcyclohexane 777.57
    cyclooctane 719.82
    cyclopentanol 6413.69
    tetrahydropyran 16531.42
    tert-amyl methyl ether 5223.48
    2,5,8-trioxanonane 3249.4
    1-hexene 6441.73
    2-isopropoxyethanol 2970.45
    2,2,2-trifluoroethanol 1055.0
    methyl butyrate 7316.67

    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
Pistacia lentiscus fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.01%
Pistacia lentiscus (Israel) 1b leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.17%
Pistacia lentiscus (Israel) 1a fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.06%
Gingergrass (India) 5 Cymbopogon martini Stapf., var. sofia, fam. Poaceae (Gramineae) 0.45%
Pistacia lentiscus (Spain) 3 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.3%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.1%